#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002811.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_7002811
loop_
_publ_author_name
'Poirier, Valentin'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 Versatile catalytic systems based on complexes of zinc, magnesium and
 calcium supported by a bulky bis(morpholinomethyl)phenoxy ligand for
 the large-scale immortal ring-opening polymerisation of cyclic esters
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9820
_journal_page_last               9827
_journal_paper_doi               10.1039/b917799j
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C22 H36 N2 O3 Zn1), C6 H6'
_chemical_formula_sum            'C50 H78 N4 O6 Zn2'
_chemical_formula_weight         961.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-05-19T10:13:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.077(2)
_cell_angle_beta                 107.626(2)
_cell_angle_gamma                116.642(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4570(5)
_cell_length_b                   12.3401(5)
_cell_length_c                   13.3216(5)
_cell_measurement_reflns_used    5418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.83
_cell_measurement_wavelength     0.71073
_cell_volume                     1282.80(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20048
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0267P)²+0.5570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                5304
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917799j.txt
_cod_data_source_block           job
_cod_database_code               7002811
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 0.832103(17) 0.945821(17) 0.435189(15) 0.01243(6) Uani 1 1 d . . .
C1A C 0.71447(17) 0.99827(17) 0.49564(15) 0.0201(3) Uani 0.5 1 d P A 1
H1A1 H 0.7893 1.1077 0.5697 0.024 Uiso 0.5 1 calc PR A 1
H1A2 H 0.6325 0.981 0.4229 0.024 Uiso 0.5 1 calc PR A 1
C2A C 0.6348(12) 0.9099(13) 0.5397(10) 0.041(2) Uani 0.5 1 d P A 1
H2A1 H 0.5791 0.942 0.5673 0.062 Uiso 0.5 1 calc PR A 1
H2A2 H 0.7152 0.9289 0.6139 0.062 Uiso 0.5 1 calc PR A 1
H2A3 H 0.5586 0.8013 0.4666 0.062 Uiso 0.5 1 calc PR A 1
C1B C 0.71447(17) 0.99827(17) 0.49564(15) 0.0201(3) Uani 0.5 1 d P A 2
H1B1 H 0.7769 1.1095 0.5486 0.024 Uiso 0.5 1 calc PR A 2
H1B2 H 0.6123 0.9508 0.4179 0.024 Uiso 0.5 1 calc PR A 2
C2B C 0.6808(11) 0.9446(13) 0.5803(9) 0.0362(19) Uani 0.5 1 d P A 2
H2B1 H 0.6232 0.9736 0.6081 0.054 Uiso 0.5 1 calc PR A 2
H2B2 H 0.7816 0.9925 0.6581 0.054 Uiso 0.5 1 calc PR A 2
H2B3 H 0.6165 0.8342 0.5275 0.054 Uiso 0.5 1 calc PR A 2
O3 O 1.03976(11) 1.09836(10) 0.46690(9) 0.01253(19) Uani 1 1 d . . .
C4 C 1.10545(15) 1.24642(15) 0.52380(13) 0.0121(3) Uani 1 1 d . . .
C5 C 1.11638(15) 1.30477(15) 0.45184(13) 0.0124(3) Uani 1 1 d . A .
C6 C 1.18228(15) 1.45639(15) 0.51216(14) 0.0139(3) Uani 1 1 d . . .
H6 H 1.1874 1.494 0.4618 0.017 Uiso 1 1 calc R A .
C7 C 1.24082(15) 1.55470(15) 0.64337(14) 0.0140(3) Uani 1 1 d . A .
C8 C 1.23318(16) 1.49543(15) 0.71444(14) 0.0144(3) Uani 1 1 d . . .
H8 H 1.2748 1.5601 0.8048 0.017 Uiso 1 1 calc R A .
C9 C 1.16620(15) 1.34410(15) 0.65667(14) 0.0134(3) Uani 1 1 d . A .
C10 C 1.31610(16) 1.72215(16) 0.70917(14) 0.0169(3) Uani 1 1 d . . .
C11 C 1.2826(2) 1.77754(18) 0.81269(17) 0.0264(4) Uani 1 1 d . A .
H11A H 1.1677 1.7127 0.7711 0.04 Uiso 1 1 calc R . .
H11B H 1.3258 1.8824 0.8499 0.04 Uiso 1 1 calc R . .
H11C H 1.3331 1.7728 0.8831 0.04 Uiso 1 1 calc R . .
C12 C 1.49663(18) 1.81818(17) 0.77744(18) 0.0274(4) Uani 1 1 d . A .
H12A H 1.5393 1.8001 0.8393 0.041 Uiso 1 1 calc R . .
H12B H 1.5463 1.9258 0.8254 0.041 Uiso 1 1 calc R . .
H12C H 1.5194 1.7898 0.7111 0.041 Uiso 1 1 calc R . .
C13 C 1.25085(19) 1.74598(18) 0.60764(16) 0.0235(3) Uani 1 1 d . A .
H13A H 1.2819 1.7222 0.5468 0.035 Uiso 1 1 calc R . .
H13B H 1.2942 1.8518 0.6532 0.035 Uiso 1 1 calc R . .
H13C H 1.1348 1.6791 0.5582 0.035 Uiso 1 1 calc R . .
C21 C 1.05225(15) 1.20221(15) 0.30845(13) 0.0136(3) Uani 1 1 d . . .
H21A H 1.0666 1.1257 0.2951 0.016 Uiso 1 1 calc R A .
H21B H 0.937 1.1477 0.2536 0.016 Uiso 1 1 calc R . .
N22 N 1.13078(13) 1.28549(13) 0.26494(11) 0.0140(2) Uani 1 1 d . A .
C23 C 1.28971(16) 1.33046(18) 0.31739(15) 0.0194(3) Uani 1 1 d . . .
H23A H 1.2814 1.2391 0.2866 0.023 Uiso 1 1 calc R A .
H23B H 1.3531 1.3956 0.4148 0.023 Uiso 1 1 calc R . .
C24 C 1.37192(18) 1.41575(18) 0.27235(16) 0.0229(3) Uani 1 1 d . A .
H24A H 1.3853 1.5099 0.3074 0.028 Uiso 1 1 calc R . .
H24B H 1.4788 1.4448 0.308 0.028 Uiso 1 1 calc R . .
O25 O 1.28362(13) 1.32638(13) 0.13244(11) 0.0257(2) Uani 1 1 d . . .
C26 C 1.12805(19) 1.2815(2) 0.08011(17) 0.0274(4) Uani 1 1 d . A .
H26A H 1.0666 1.218 -0.0172 0.033 Uiso 1 1 calc R . .
H26B H 1.1364 1.3729 0.1112 0.033 Uiso 1 1 calc R . .
C27 C 1.04077(18) 1.19338(18) 0.12138(14) 0.0209(3) Uani 1 1 d . . .
H27A H 0.9343 1.1653 0.0847 0.025 Uiso 1 1 calc R A .
H27B H 1.0268 1.0989 0.0863 0.025 Uiso 1 1 calc R . .
C31 C 1.16191(16) 1.28621(16) 0.73759(14) 0.0143(3) Uani 1 1 d . . .
H31A H 1.1988 1.3663 0.8254 0.017 Uiso 1 1 calc R A .
H31B H 1.0509 1.1978 0.6945 0.017 Uiso 1 1 calc R . .
N32 N 0.73688(13) 0.75966(13) 0.24533(11) 0.0129(2) Uani 1 1 d . . .
C33 C 0.73870(16) 0.80049(16) 0.15418(14) 0.0161(3) Uani 1 1 d . . .
H33A H 0.7105 0.7172 0.0734 0.019 Uiso 1 1 calc R A .
H33B H 0.847 0.8927 0.1966 0.019 Uiso 1 1 calc R . .
C34 C 0.62295(17) 0.82895(17) 0.11782(15) 0.0211(3) Uani 1 1 d . A .
H34A H 0.6535 0.9148 0.1983 0.025 Uiso 1 1 calc R . .
H34B H 0.6274 0.8571 0.0578 0.025 Uiso 1 1 calc R . .
O35 O 0.46466(12) 0.69750(12) 0.05493(10) 0.0225(2) Uani 1 1 d . . .
C36 C 0.45736(17) 0.65779(17) 0.14204(15) 0.0202(3) Uani 1 1 d . A .
H36A H 0.3478 0.5661 0.0976 0.024 Uiso 1 1 calc R . .
H36B H 0.4835 0.7413 0.2213 0.024 Uiso 1 1 calc R . .
C37 C 0.57089(15) 0.62769(16) 0.18357(14) 0.0160(3) Uani 1 1 d . . .
H37A H 0.566 0.6057 0.2471 0.019 Uiso 1 1 calc R A .
H37B H 0.538 0.5374 0.1055 0.019 Uiso 1 1 calc R . .
C101 C 0.9906(5) 0.5226(6) 0.1044(4) 0.0871(12) Uani 1 1 d . . .
H101 H 0.9843 0.5388 0.1775 0.105 Uiso 1 1 calc R . .
C102 C 0.8813(4) 0.3844(5) -0.0133(5) 0.0843(11) Uani 1 1 d . . .
H102 H 0.7981 0.3031 -0.023 0.101 Uiso 1 1 calc R . .
C103 C 1.1101(4) 0.6387(4) 0.1179(3) 0.0824(10) Uani 1 1 d . . .
H103 H 1.1876 0.736 0.2007 0.099 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 0 '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 0.006 '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
_geom_angle_publ_flag
C1A Zn1 O3 124.34(5) . . ?
C1A Zn1 O3 119.54(5) . 2_776 ?
O3 Zn1 O3 84.59(4) . 2_776 ?
C1A Zn1 N32 127.46(5) . . ?
O3 Zn1 N32 96.59(4) . . ?
O3 Zn1 N32 93.11(4) 2_776 . ?
C1A Zn1 Zn1 135.59(5) . 2_776 ?
O3 Zn1 Zn1 42.56(3) . 2_776 ?
O3 Zn1 Zn1 42.02(3) 2_776 2_776 ?
N32 Zn1 Zn1 96.55(3) . 2_776 ?
C2A C1A Zn1 114.7(5) . . ?
C2A C1A H1A1 108.6 . . ?
Zn1 C1A H1A1 108.6 . . ?
C2A C1A H1A2 108.6 . . ?
Zn1 C1A H1A2 108.6 . . ?
H1A1 C1A H1A2 107.6 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4 O3 Zn1 122.56(8) . . ?
C4 O3 Zn1 117.46(8) . 2_776 ?
Zn1 O3 Zn1 95.41(4) . 2_776 ?
O3 C4 C5 120.87(12) . . ?
O3 C4 C9 120.42(12) . . ?
C5 C4 C9 118.70(12) . . ?
C6 C5 C4 119.62(13) . . ?
C6 C5 C21 120.47(12) . . ?
C4 C5 C21 119.88(12) . . ?
C7 C6 C5 122.59(13) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 116.84(13) . . ?
C6 C7 C10 121.98(13) . . ?
C8 C7 C10 121.15(13) . . ?
C9 C8 C7 121.97(13) . . ?
C9 C8 H8 119 . . ?
C7 C8 H8 119 . . ?
C8 C9 C4 120.23(13) . . ?
C8 C9 C31 119.91(13) . . ?
C4 C9 C31 119.85(12) . . ?
C13 C10 C12 108.49(13) . . ?
C13 C10 C11 108.47(13) . . ?
C12 C10 C11 108.89(13) . . ?
C13 C10 C7 111.40(12) . . ?
C12 C10 C7 109.06(12) . . ?
C11 C10 C7 110.48(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N22 C21 C5 112.56(11) . . ?
N22 C21 H21A 109.1 . . ?
C5 C21 H21A 109.1 . . ?
N22 C21 H21B 109.1 . . ?
C5 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C27 N22 C21 111.36(11) . . ?
C27 N22 C23 108.83(12) . . ?
C21 N22 C23 109.68(11) . . ?
N22 C23 C24 110.27(12) . . ?
N22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O25 C24 C23 111.39(12) . . ?
O25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108 . . ?
C24 O25 C26 109.66(12) . . ?
O25 C26 C27 111.67(13) . . ?
O25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
O25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N22 C27 C26 109.85(12) . . ?
N22 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N22 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N32 C31 C9 112.68(11) 2_776 . ?
N32 C31 H31A 109.1 2_776 . ?
C9 C31 H31A 109.1 . . ?
N32 C31 H31B 109.1 2_776 . ?
C9 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 N32 C37 108.46(10) . . ?
C33 N32 C31 107.59(11) . 2_776 ?
C37 N32 C31 108.92(10) . 2_776 ?
C33 N32 Zn1 112.33(8) . . ?
C37 N32 Zn1 111.26(9) . . ?
C31 N32 Zn1 108.17(8) 2_776 . ?
N32 C33 C34 111.02(12) . . ?
N32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
N32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?
O35 C34 C33 111.08(12) . . ?
O35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
O35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
C34 O35 C36 109.57(11) . . ?
O35 C36 C37 111.94(12) . . ?
O35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
O35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N32 C37 C36 111.49(11) . . ?
N32 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
N32 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108 . . ?
C102 C101 C103 119.7(3) . . ?
C102 C101 H101 120.2 . . ?
C103 C101 H101 120.2 . . ?
C101 C102 C103 120.2(3) . 2_765 ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 2_765 . ?
C102 C103 C101 120.1(3) 2_765 . ?
C102 C103 H103 119.9 2_765 . ?
C101 C103 H103 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1A 1.9828(15) . ?
Zn1 O3 2.0394(9) . ?
Zn1 O3 2.0606(9) 2_776 ?
Zn1 N32 2.1397(12) . ?
Zn1 Zn1 3.0329(3) 2_776 ?
C1A C2A 1.510(14) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C2B H2B1 0.98 . ?
C2B H2B2 0.98 . ?
C2B H2B3 0.98 . ?
O3 C4 1.3637(16) . ?
O3 Zn1 2.0606(9) 2_776 ?
C4 C5 1.4013(19) . ?
C4 C9 1.403(2) . ?
C5 C6 1.3972(19) . ?
C5 C21 1.5130(19) . ?
C6 C7 1.394(2) . ?
C6 H6 0.95 . ?
C7 C8 1.397(2) . ?
C7 C10 1.5377(19) . ?
C8 C9 1.3947(19) . ?
C8 H8 0.95 . ?
C9 C31 1.5014(19) . ?
C10 C13 1.536(2) . ?
C10 C12 1.537(2) . ?
C10 C11 1.537(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C21 N22 1.4616(17) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N22 C27 1.4605(18) . ?
N22 C23 1.4641(17) . ?
C23 C24 1.511(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 O25 1.4234(19) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
O25 C26 1.4289(19) . ?
C26 C27 1.514(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C31 N32 1.4974(17) 2_776 ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
N32 C33 1.4814(17) . ?
N32 C37 1.4877(16) . ?
N32 C31 1.4974(17) 2_776 ?
C33 C34 1.508(2) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 O35 1.4290(18) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
O35 C36 1.4293(18) . ?
C36 C37 1.513(2) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C101 C102 1.349(5) . ?
C101 C103 1.363(5) . ?
C101 H101 0.95 . ?
C102 C103 1.357(5) 2_765 ?
C102 H102 0.95 . ?
C103 C102 1.357(5) 2_765 ?
C103 H103 0.95 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 C1A C2A -143.8(4) . . . . ?
O3 Zn1 C1A C2A -39.0(4) 2_776 . . . ?
N32 Zn1 C1A C2A 81.9(4) . . . . ?
Zn1 Zn1 C1A C2A -89.1(4) 2_776 . . . ?
C1A Zn1 O3 C4 -5.25(12) . . . . ?
O3 Zn1 O3 C4 -127.60(11) 2_776 . . . ?
N32 Zn1 O3 C4 139.88(10) . . . . ?
Zn1 Zn1 O3 C4 -127.60(11) 2_776 . . . ?
C1A Zn1 O3 Zn1 122.35(6) . . . 2_776 ?
O3 Zn1 O3 Zn1 0 2_776 . . 2_776 ?
N32 Zn1 O3 Zn1 -92.52(4) . . . 2_776 ?
Zn1 O3 C4 C5 -113.48(12) . . . . ?
Zn1 O3 C4 C5 129.26(11) 2_776 . . . ?
Zn1 O3 C4 C9 67.72(14) . . . . ?
Zn1 O3 C4 C9 -49.54(14) 2_776 . . . ?
O3 C4 C5 C6 179.13(11) . . . . ?
C9 C4 C5 C6 -2.05(19) . . . . ?
O3 C4 C5 C21 1.03(18) . . . . ?
C9 C4 C5 C21 179.85(11) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C21 C5 C6 C7 179.07(12) . . . . ?
C5 C6 C7 C8 0.93(19) . . . . ?
C5 C6 C7 C10 178.73(12) . . . . ?
C6 C7 C8 C9 -1.8(2) . . . . ?
C10 C7 C8 C9 -179.62(12) . . . . ?
C7 C8 C9 C4 0.7(2) . . . . ?
C7 C8 C9 C31 179.56(12) . . . . ?
O3 C4 C9 C8 -179.96(12) . . . . ?
C5 C4 C9 C8 1.22(19) . . . . ?
O3 C4 C9 C31 1.23(18) . . . . ?
C5 C4 C9 C31 -177.59(12) . . . . ?
C6 C7 C10 C13 26.72(18) . . . . ?
C8 C7 C10 C13 -155.58(13) . . . . ?
C6 C7 C10 C12 -93.00(16) . . . . ?
C8 C7 C10 C12 84.70(16) . . . . ?
C6 C7 C10 C11 147.35(14) . . . . ?
C8 C7 C10 C11 -34.95(18) . . . . ?
C6 C5 C21 N22 27.52(17) . . . . ?
C4 C5 C21 N22 -154.41(12) . . . . ?
C5 C21 N22 C27 -164.69(11) . . . . ?
C5 C21 N22 C23 74.79(14) . . . . ?
C27 N22 C23 C24 57.54(16) . . . . ?
C21 N22 C23 C24 179.59(12) . . . . ?
N22 C23 C24 O25 -58.63(17) . . . . ?
C23 C24 O25 C26 57.86(17) . . . . ?
C24 O25 C26 C27 -58.01(17) . . . . ?
C21 N22 C27 C26 -178.30(12) . . . . ?
C23 N22 C27 C26 -57.28(16) . . . . ?
O25 C26 C27 N22 58.54(18) . . . . ?
C8 C9 C31 N32 -114.24(14) . . . 2_776 ?
C4 C9 C31 N32 64.58(16) . . . 2_776 ?
C1A Zn1 N32 C33 91.60(10) . . . . ?
O3 Zn1 N32 C33 -51.91(9) . . . . ?
O3 Zn1 N32 C33 -136.81(9) 2_776 . . . ?
Zn1 Zn1 N32 C33 -94.77(8) 2_776 . . . ?
C1A Zn1 N32 C37 -30.21(11) . . . . ?
O3 Zn1 N32 C37 -173.71(8) . . . . ?
O3 Zn1 N32 C37 101.38(9) 2_776 . . . ?
Zn1 Zn1 N32 C37 143.43(8) 2_776 . . . ?
C1A Zn1 N32 C31 -149.80(9) . . . 2_776 ?
O3 Zn1 N32 C31 66.69(8) . . . 2_776 ?
O3 Zn1 N32 C31 -18.21(8) 2_776 . . 2_776 ?
Zn1 Zn1 N32 C31 23.83(8) 2_776 . . 2_776 ?
C37 N32 C33 C34 55.07(15) . . . . ?
C31 N32 C33 C34 172.74(11) 2_776 . . . ?
Zn1 N32 C33 C34 -68.32(12) . . . . ?
N32 C33 C34 O35 -59.74(16) . . . . ?
C33 C34 O35 C36 59.92(16) . . . . ?
C34 O35 C36 C37 -58.32(16) . . . . ?
C33 N32 C37 C36 -53.31(15) . . . . ?
C31 N32 C37 C36 -170.13(12) 2_776 . . . ?
Zn1 N32 C37 C36 70.72(13) . . . . ?
O35 C36 C37 N32 56.21(16) . . . . ?
C103 C101 C102 C103 -0.2(4) . . . 2_765 ?
C102 C101 C103 C102 0.2(4) . . . 2_765 ?
