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#$Date: 2016-03-21 19:19:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178845 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109940.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_4109940
loop_
_publ_author_name
'Ryan C. Jeske'
'Angela M. DiCiccio'
'Geoffrey W. Coates'
_publ_section_title
;
 Alternating Copolymerization of Epoxides and Cyclic Anhydrides: An
 Improved Route to Aliphatic Polyesters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11330
_journal_page_last               11331
_journal_paper_doi               10.1021/ja0737568
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C32 H43 N3 O2 Zn'
_chemical_formula_weight         567.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.162(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3215(13)
_cell_length_b                   17.8938(11)
_cell_length_c                   17.856(1)
_cell_measurement_temperature    173(2)
_cell_volume                     6883.7(7)
_computing_cell_refinement       SAINT+
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37212
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8659
_exptl_absorpt_correction_T_min  0.764868
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+3.1821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                6601
_reflns_number_total             8811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0737568si20070803_031814.cif
_cod_data_source_block           dave31
_cod_database_code               4109940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Zn1 Zn 0.906303(16) 0.5000 0.49559(2) 0.02465(11) Uani 1 2 d S
O1 O 0.92061(11) 0.5000 0.39356(15) 0.0388(6) Uani 1 2 d S
O2 O 1.02318(12) 0.5000 0.41395(18) 0.0550(8) Uani 1 2 d S
N1 N 0.85178(9) 0.58223(11) 0.51005(12) 0.0281(4) Uani 1 1 d .
N2 N 0.70343(18) 0.5000 0.6380(2) 0.0567(10) Uani 1 2 d S
C1 C 0.96931(16) 0.5000 0.3710(2) 0.0354(8) Uani 1 2 d S
C2 C 0.9629(2) 0.5000 0.2850(2) 0.0560(13) Uani 1 2 d S
H2A H 0.9989(12) 0.5258(8) 0.2742(4) 0.084 Uiso 0.50 1 calc PR
H2B H 0.9244(13) 0.5262(8) 0.2581(9) 0.084 Uiso 0.50 1 calc PR
H2C H 0.9614(2) 0.4480(17) 0.2661(7) 0.084 Uiso 0.50 1 calc PR
C3 C 0.77080(14) 0.63798(17) 0.5636(2) 0.0495(8) Uani 1 1 d .
H3A H 0.7867 0.6844 0.5468 0.074 Uiso 1 1 calc R
H3B H 0.7757 0.6397 0.6197 0.074 Uiso 1 1 calc R
H3C H 0.7268 0.6324 0.5367 0.074 Uiso 1 1 calc R
C4 C 0.80673(11) 0.57246(15) 0.54441(14) 0.0313(5) Uani 1 1 d .
C5 C 0.78879(15) 0.5000 0.5650(2) 0.0315(8) Uani 1 2 d S
C6 C 0.74098(18) 0.5000 0.6055(2) 0.0394(9) Uani 1 2 d S
C7 C 0.86191(12) 0.65638(15) 0.48337(16) 0.0354(6) Uani 1 1 d .
C8 C 0.90154(14) 0.70624(16) 0.53410(18) 0.0424(7) Uani 1 1 d .
C9 C 0.90786(16) 0.77787(18) 0.5056(2) 0.0566(9) Uani 1 1 d .
H9A H 0.9339 0.8131 0.5386 0.068 Uiso 1 1 calc R
C10 C 0.87764(18) 0.79842(19) 0.4318(2) 0.0610(10) Uani 1 1 d .
H10A H 0.8818 0.8480 0.4147 0.073 Uiso 1 1 calc R
C11 C 0.84125(15) 0.7481(2) 0.3822(2) 0.0569(9) Uani 1 1 d .
H11A H 0.8214 0.7630 0.3306 0.068 Uiso 1 1 calc R
C12 C 0.83273(13) 0.67477(17) 0.40602(18) 0.0430(7) Uani 1 1 d .
C13 C 0.79229(15) 0.6196(2) 0.35077(19) 0.0555(9) Uani 1 1 d .
H13A H 0.8033 0.5685 0.3727 0.067 Uiso 1 1 calc R
C14 C 0.80306(19) 0.6206(2) 0.2702(2) 0.0706(11) Uani 1 1 d .
H14A H 0.8470 0.6108 0.2742 0.106 Uiso 1 1 calc R
H14B H 0.7916 0.6696 0.2464 0.106 Uiso 1 1 calc R
H14C H 0.7775 0.5819 0.2382 0.106 Uiso 1 1 calc R
C15 C 0.72403(17) 0.6323(3) 0.3466(2) 0.1029(19) Uani 1 1 d .
H15A H 0.6987 0.5956 0.3114 0.154 Uiso 1 1 calc R
H15B H 0.7120 0.6829 0.3272 0.154 Uiso 1 1 calc R
H15C H 0.7175 0.6267 0.3985 0.154 Uiso 1 1 calc R
C16 C 0.93675(14) 0.68455(18) 0.61536(18) 0.0475(7) Uani 1 1 d .
H16A H 0.9258 0.6317 0.6243 0.057 Uiso 1 1 calc R
C17 C 0.9202(2) 0.7337(3) 0.6779(2) 0.0793(12) Uani 1 1 d .
H17A H 0.8754 0.7313 0.6723 0.119 Uiso 1 1 calc R
H17B H 0.9323 0.7855 0.6718 0.119 Uiso 1 1 calc R
H17C H 0.9424 0.7155 0.7295 0.119 Uiso 1 1 calc R
C18 C 1.00655(15) 0.6884(2) 0.6248(2) 0.0606(9) Uani 1 1 d .
H18A H 1.0174 0.6572 0.5852 0.091 Uiso 1 1 calc R
H18B H 1.0284 0.6701 0.6765 0.091 Uiso 1 1 calc R
H18C H 1.0187 0.7402 0.6190 0.091 Uiso 1 1 calc R
Zn1' Zn 0.411455(16) 0.5000 0.02099(2) 0.02527(11) Uani 1 2 d S
O1' O 0.47882(11) 0.5000 0.11501(14) 0.0385(6) Uani 1 2 d S
O2' O 0.56554(16) 0.5000 0.0767(2) 0.0679(10) Uani 1 2 d S
N1' N 0.35214(8) 0.41712(11) 0.01603(11) 0.0264(4) Uani 1 1 d .
N2' N 0.14848(15) 0.5000 -0.1048(2) 0.0551(10) Uani 1 2 d S
C1' C 0.53642(16) 0.5000 0.1262(2) 0.0342(8) Uani 1 2 d S
C2' C 0.5746(2) 0.5000 0.2086(3) 0.0642(15) Uani 1 2 d S
H2'1 H 0.6146(14) 0.4730(9) 0.2123(3) 0.096 Uiso 0.50 1 calc PR
H2'2 H 0.5512(8) 0.4742(9) 0.2419(12) 0.096 Uiso 0.50 1 calc PR
H2'3 H 0.5836(4) 0.5528(17) 0.2267(7) 0.096 Uiso 0.50 1 calc PR
C3' C 0.24756(12) 0.36324(16) -0.02575(17) 0.0402(6) Uani 1 1 d .
H3'A H 0.2706 0.3168 -0.0095 0.060 Uiso 1 1 calc R
H3'B H 0.2253 0.3599 -0.0808 0.060 Uiso 1 1 calc R
H3'C H 0.2177 0.3708 0.0052 0.060 Uiso 1 1 calc R
C4' C 0.29190(10) 0.42768(14) -0.01369(13) 0.0279(5) Uani 1 1 d .
C5' C 0.26548(14) 0.5000 -0.03473(19) 0.0280(7) Uani 1 2 d S
C6' C 0.20083(16) 0.5000 -0.0735(2) 0.0370(9) Uani 1 2 d S
C7' C 0.37412(11) 0.34350(14) 0.04475(15) 0.0312(5) Uani 1 1 d .
C8' C 0.38551(11) 0.28944(15) -0.00638(15) 0.0346(6) Uani 1 1 d .
C9' C 0.40511(13) 0.21852(16) 0.02405(18) 0.0451(7) Uani 1 1 d .
H9'A H 0.4130 0.1806 -0.0094 0.054 Uiso 1 1 calc R
C10' C 0.41302(14) 0.20314(17) 0.10148(19) 0.0500(8) Uani 1 1 d .
H10B H 0.4250 0.1544 0.1209 0.060 Uiso 1 1 calc R
C11' C 0.40361(14) 0.25776(18) 0.15055(18) 0.0493(8) Uani 1 1 d .
H11B H 0.4102 0.2465 0.2041 0.059 Uiso 1 1 calc R
C12' C 0.38469(12) 0.32953(16) 0.12445(15) 0.0376(6) Uani 1 1 d .
C13' C 0.37374(15) 0.38859(18) 0.17975(16) 0.0484(7) Uani 1 1 d .
H13B H 0.3762 0.4383 0.1551 0.058 Uiso 1 1 calc R
C14' C 0.42304(17) 0.3877(2) 0.25740(18) 0.0629(10) Uani 1 1 d .
H14D H 0.4643 0.3923 0.2483 0.094 Uiso 1 1 calc R
H14E H 0.4204 0.3406 0.2844 0.094 Uiso 1 1 calc R
H14F H 0.4160 0.4297 0.2893 0.094 Uiso 1 1 calc R
C15' C 0.30903(17) 0.3816(2) 0.1920(2) 0.0648(10) Uani 1 1 d .
H15D H 0.2781 0.3823 0.1416 0.097 Uiso 1 1 calc R
H15E H 0.3015 0.4235 0.2237 0.097 Uiso 1 1 calc R
H15F H 0.3058 0.3345 0.2186 0.097 Uiso 1 1 calc R
C16' C 0.37757(13) 0.30445(17) -0.09191(16) 0.0419(7) Uani 1 1 d .
H16B H 0.3585 0.3551 -0.1037 0.050 Uiso 1 1 calc R
C17' C 0.33379(18) 0.2479(2) -0.1433(2) 0.0693(11) Uani 1 1 d .
H17D H 0.2939 0.2479 -0.1301 0.104 Uiso 1 1 calc R
H17E H 0.3522 0.1979 -0.1347 0.104 Uiso 1 1 calc R
H17F H 0.3273 0.2618 -0.1979 0.104 Uiso 1 1 calc R
C18' C 0.44018(16) 0.3056(2) -0.1114(2) 0.0620(9) Uani 1 1 d .
H18D H 0.4675 0.3420 -0.0782 0.093 Uiso 1 1 calc R
H18E H 0.4341 0.3197 -0.1660 0.093 Uiso 1 1 calc R
H18F H 0.4591 0.2559 -0.1027 0.093 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Zn1 O2 119.19(12) . 5_766
O1 Zn1 N1 112.60(7) . 6_565
O2 Zn1 N1 106.61(8) 5_766 6_565
O1 Zn1 N1 112.60(7) . .
O2 Zn1 N1 106.61(8) 5_766 .
N1 Zn1 N1 96.71(12) 6_565 .
C1 O1 Zn1 132.4(2) . .
C1 O2 Zn1 162.9(3) . 5_766
C4 N1 C7 118.6(2) . .
C4 N1 Zn1 122.31(17) . .
C7 N1 Zn1 119.13(15) . .
O2 C1 O1 125.4(4) . .
O2 C1 C2 116.6(4) . .
O1 C1 C2 118.0(3) . .
N1 C4 C5 122.5(2) . .
N1 C4 C3 121.2(2) . .
C5 C4 C3 116.3(2) . .
C4 C5 C4 129.6(3) . 6_565
C4 C5 C6 115.05(16) . .
C4 C5 C6 115.05(16) 6_565 .
N2 C6 C5 179.6(5) . .
C12 C7 C8 122.5(3) . .
C12 C7 N1 117.8(2) . .
C8 C7 N1 119.7(2) . .
C9 C8 C7 116.9(3) . .
C9 C8 C16 120.5(3) . .
C7 C8 C16 122.5(3) . .
C10 C9 C8 121.8(3) . .
C9 C10 C11 120.5(3) . .
C10 C11 C12 121.4(3) . .
C7 C12 C11 116.9(3) . .
C7 C12 C13 122.1(3) . .
C11 C12 C13 121.0(3) . .
C12 C13 C14 113.2(3) . .
C12 C13 C15 110.6(3) . .
C14 C13 C15 110.9(3) . .
C8 C16 C18 110.8(3) . .
C8 C16 C17 112.8(3) . .
C18 C16 C17 109.0(3) . .
O1' Zn1' O2' 116.76(13) . 5_665
O1' Zn1' N1' 113.45(7) . 6_565
O2' Zn1' N1' 106.93(9) 5_665 6_565
O1' Zn1' N1' 113.45(7) . .
O2' Zn1' N1' 106.93(9) 5_665 .
N1' Zn1' N1' 97.37(11) 6_565 .
C1' O1' Zn1' 132.2(2) . .
C1' O2' Zn1' 164.0(3) . 5_665
C4' N1' C7' 119.0(2) . .
C4' N1' Zn1' 120.64(17) . .
C7' N1' Zn1' 120.33(14) . .
O2' C1' O1' 127.1(4) . .
O2' C1' C2' 115.9(4) . .
O1' C1' C2' 117.1(4) . .
N1' C4' C5' 122.7(2) . .
N1' C4' C3' 120.8(2) . .
C5' C4' C3' 116.6(2) . .
C6' C5' C4' 114.97(14) . .
C6' C5' C4' 114.97(14) . 6_565
C4' C5' C4' 129.5(3) . 6_565
N2' C6' C5' 179.9(5) . .
C8' C7' C12' 121.9(2) . .
C8' C7' N1' 120.0(2) . .
C12' C7' N1' 118.1(2) . .
C7' C8' C9' 117.6(3) . .
C7' C8' C16' 122.8(2) . .
C9' C8' C16' 119.5(3) . .
C10' C9' C8' 121.0(3) . .
C11' C10' C9' 120.1(3) . .
C10' C11' C12' 122.0(3) . .
C11' C12' C7' 117.3(3) . .
C11' C12' C13' 120.9(3) . .
C7' C12' C13' 121.7(2) . .
C12' C13' C15' 111.0(3) . .
C12' C13' C14' 112.7(3) . .
C15' C13' C14' 110.7(3) . .
C8' C16' C18' 111.1(2) . .
C8' C16' C17' 112.0(3) . .
C18' C16' C17' 110.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.930(3) .
Zn1 O2 1.938(3) 5_766
Zn1 N1 1.969(2) 6_565
Zn1 N1 1.969(2) .
O1 C1 1.254(4) .
O2 C1 1.246(4) .
O2 Zn1 1.938(3) 5_766
N1 C4 1.320(3) .
N1 C7 1.447(3) .
N2 C6 1.137(5) .
C1 C2 1.505(5) .
C3 C4 1.509(4) .
C4 C5 1.433(3) .
C5 C4 1.433(3) 6_565
C5 C6 1.437(5) .
C7 C12 1.404(4) .
C7 C8 1.407(4) .
C8 C9 1.399(4) .
C8 C16 1.509(4) .
C9 C10 1.364(5) .
C10 C11 1.372(5) .
C11 C12 1.407(4) .
C12 C13 1.516(5) .
C13 C14 1.519(5) .
C13 C15 1.523(5) .
C16 C18 1.524(4) .
C16 C17 1.540(4) .
Zn1' O1' 1.939(2) .
Zn1' O2' 1.943(3) 5_665
Zn1' N1' 1.9745(19) 6_565
Zn1' N1' 1.9746(19) .
O1' C1' 1.249(4) .
O2' C1' 1.226(5) .
O2' Zn1' 1.943(3) 5_665
N1' C4' 1.324(3) .
N1' C7' 1.452(3) .
N2' C6' 1.156(5) .
C1' C2' 1.495(5) .
C3' C4' 1.498(3) .
C4' C5' 1.431(3) .
C5' C6' 1.428(4) .
C5' C4' 1.431(3) 6_565
C7' C8' 1.398(4) .
C7' C12' 1.403(4) .
C8' C9' 1.404(4) .
C8' C16' 1.515(4) .
C9' C10' 1.375(4) .
C10' C11' 1.365(5) .
C11' C12' 1.394(4) .
C12' C13' 1.509(4) .
C13' C15' 1.522(5) .
C13' C14' 1.528(4) .
C16' C18' 1.526(4) .
C16' C17' 1.533(4) .
