#------------------------------------------------------------------------------
#$Date: 2018-09-08 23:26:42 +0300 (Sat, 08 Sep 2018) $
#$Revision: 210587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104853.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_7104853
loop_
_publ_author_name
'Zhao, Hongda'
'Pagenkopf, Brian L.'
_publ_section_title
;
 Stereospecific and efficient alkynylation at the more hindered carbon of
 trisubstituted epoxides
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2592
_journal_page_last               2593
_journal_paper_doi               10.1039/b308204k
_journal_year                    2003
_chemical_formula_sum            'C34 H31 N3 O12'
_chemical_formula_weight         673.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.697(6)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
_cell_length_a                   6.2704(5)
_cell_length_b                   22.667(2)
_cell_length_c                   22.866(3)
_cell_measurement_temperature    153(2)
_cell_volume                     3220.7(6)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_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  0.3700
_diffrn_reflns_av_sigmaI/netI    0.3735
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12577
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathes
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.3457
_refine_ls_R_factor_gt           0.1309
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                1208
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308204k.txt
_cod_data_source_block           hz429
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1189(11) 0.8096(3) 0.1304(3) 0.045(2) Uani 1 1 d U . .
O2 O 0.4232(13) 0.8161(4) 0.0890(4) 0.059(3) Uani 1 1 d U . .
O3 O -0.4260(17) 0.6947(5) -0.1209(4) 0.092(4) Uani 1 1 d U . .
O4 O -0.1632(15) 0.7186(4) -0.1702(4) 0.094(4) Uani 1 1 d U . .
O5 O 0.3881(12) 0.7509(4) 0.2257(3) 0.050(2) Uani 1 1 d U . .
O6 O 0.3263(13) 0.7028(4) 0.3062(4) 0.072(3) Uani 1 1 d U . .
O7 O 1.2534(14) 0.5421(4) 0.2747(4) 0.077(3) Uani 1 1 d U . .
O8 O 1.203(2) 0.5654(6) 0.1865(6) 0.160(5) Uani 1 1 d U . .
N1 N -0.256(2) 0.7182(5) -0.1263(6) 0.069(4) Uani 1 1 d U . .
N2 N 1.157(2) 0.5709(7) 0.2350(7) 0.103(5) Uani 1 1 d U . .
O9 O 0.5285(16) 0.9608(4) 0.3741(4) 0.079(3) Uani 1 1 d DU . .
O10 O 0.532(2) 1.0229(6) 0.4375(5) 0.051(4) Uani 0.56 1 d PDU . .
O10A O 0.755(2) 0.9560(8) 0.3193(6) 0.063(6) Uani 0.44 1 d PDU . .
C26 C 0.269(2) 0.9515(6) 0.2861(6) 0.054(4) Uani 1 1 d U . .
C27 C 0.367(2) 0.9917(5) 0.3352(5) 0.059(4) Uani 1 1 d U A .
H27A H 0.4292 1.0254 0.3185 0.070 Uiso 1 1 d R . .
H27B H 0.2566 1.0049 0.3574 0.070 Uiso 1 1 d R . .
C28A C 0.707(3) 0.9490(13) 0.3674(10) 0.062(10) Uani 0.44 1 d PDU A 2
C29A C 0.856(3) 0.9276(10) 0.4199(6) 0.038(9) Uani 0.44 1 d PGDU A 2
C30A C 0.802(2) 0.9274(8) 0.4769(8) 0.041(9) Uani 0.44 1 d PGU A 2
H30A H 0.6663 0.9433 0.4843 0.049 Uiso 0.44 1 d PR A 2
C31A C 0.944(3) 0.9043(9) 0.5231(6) 0.056(10) Uani 0.44 1 d PGU A 2
H31A H 0.9066 0.9042 0.5624 0.067 Uiso 0.44 1 d PR A 2
C32A C 1.141(3) 0.8813(11) 0.5123(8) 0.040(14) Uani 0.44 1 d PGDU A 2
C33A C 1.195(3) 0.8815(12) 0.4553(10) 0.046(10) Uani 0.44 1 d PGU A 2
H33A H 1.3309 0.8657 0.4479 0.055 Uiso 0.44 1 d PR A 2
C34A C 1.053(3) 0.9047(12) 0.4091(7) 0.070(11) Uani 0.44 1 d PGU A 2
H34A H 1.0906 0.9048 0.3698 0.084 Uiso 0.44 1 d PR A 2
N3A N 1.300(3) 0.8507(15) 0.5536(9) 0.055(11) Uani 0.44 1 d PGDU A 2
O11A O 1.494(4) 0.8473(13) 0.5533(10) 0.090(7) Uani 0.44 1 d PGU A 2
O12A O 1.224(4) 0.8435(18) 0.5995(12) 0.099(8) Uani 0.44 1 d PGU A 2
C28 C 0.613(3) 0.9822(10) 0.4181(9) 0.050(7) Uani 0.56 1 d PDU A 1
C29 C 0.801(2) 0.9477(8) 0.4475(7) 0.058(8) Uani 0.56 1 d PGDU A 1
C30 C 0.832(3) 0.9512(7) 0.5088(7) 0.056(7) Uani 0.56 1 d PGU A 1
H30 H 0.7310 0.9721 0.5290 0.067 Uiso 0.56 1 d PR A 1
C31 C 1.010(3) 0.9243(9) 0.5407(6) 0.089(11) Uani 0.56 1 d PGU A 1
H31 H 1.0320 0.9267 0.5830 0.107 Uiso 0.56 1 d PR A 1
C32 C 1.157(3) 0.8940(10) 0.5114(9) 0.044(12) Uani 0.56 1 d PGDU A 1
C33 C 1.126(3) 0.8905(10) 0.4502(9) 0.068(10) Uani 0.56 1 d PGU A 1
H33 H 1.2270 0.8696 0.4299 0.081 Uiso 0.56 1 d PR A 1
C34 C 0.948(3) 0.9174(9) 0.4182(6) 0.074(9) Uani 0.56 1 d PGU A 1
H34 H 0.9260 0.9150 0.3759 0.089 Uiso 0.56 1 d PR A 1
N3 N 1.330(3) 0.8683(10) 0.5525(10) 0.083(12) Uani 0.56 1 d PGDU A 1
O11 O 1.288(4) 0.8433(16) 0.5968(10) 0.119(7) Uani 0.56 1 d PGU A 1
O12 O 1.462(3) 0.8473(9) 0.5238(8) 0.085(6) Uani 0.56 1 d PGU A 1
C1 C 0.2727(18) 1.0950(5) 0.0167(5) 0.057(4) Uani 1 1 d U A 1
H1A H 0.1189 1.0932 0.0074 0.086 Uiso 1 1 d R A 1
H1B H 0.3135 1.1326 0.0342 0.086 Uiso 1 1 d R A 1
H1C H 0.3372 1.0902 -0.0188 0.086 Uiso 1 1 d R A 1
C2 C 0.5845(18) 1.0464(6) 0.0795(5) 0.072(4) Uani 1 1 d U A 1
H2A H 0.6178 1.0143 0.1067 0.108 Uiso 1 1 d R A 1
H2B H 0.6561 1.0404 0.0454 0.108 Uiso 1 1 d R A 1
H2C H 0.6324 1.0828 0.0984 0.108 Uiso 1 1 d R A 1
C3 C 0.350(2) 1.0470(6) 0.0606(5) 0.049(4) Uani 1 1 d U A 1
C4 C 0.2084(17) 1.0094(5) 0.0786(5) 0.037(3) Uani 1 1 d U A 1
H4 H 0.0594 1.0130 0.0627 0.045 Uiso 1 1 d R A 1
C5 C 0.2609(18) 0.9608(6) 0.1229(5) 0.064(4) Uani 1 1 d U A 1
H5A H 0.3438 0.9773 0.1574 0.077 Uiso 1 1 d R A 1
H5B H 0.3439 0.9308 0.1068 0.077 Uiso 1 1 d R A 1
C6 C 0.0572(16) 0.9349(5) 0.1412(5) 0.044(3) Uani 1 1 d U A 1
H6A H -0.0132 0.9154 0.1066 0.053 Uiso 1 1 d R A 1
H6B H -0.0317 0.9675 0.1493 0.053 Uiso 1 1 d R A 1
C7 C 0.0698(19) 0.8911(6) 0.1935(5) 0.043(3) Uani 1 1 d U A 1
C8 C -0.1587(16) 0.8752(5) 0.2059(4) 0.050(4) Uani 1 1 d U A 1
H8A H -0.1471 0.8482 0.2385 0.075 Uiso 1 1 d R A 1
H8B H -0.2324 0.9102 0.2158 0.075 Uiso 1 1 d R A 1
H8C H -0.2379 0.8570 0.1718 0.075 Uiso 1 1 d R A 1
C9 C 0.2126(19) 0.8381(5) 0.1847(5) 0.044(4) Uani 1 1 d U A 1
H9 H 0.3556 0.8513 0.1809 0.053 Uiso 1 1 d R A 1
C10 C 0.238(2) 0.8041(6) 0.0844(5) 0.047(4) Uani 1 1 d U A 1
C11 C 0.101(2) 0.7822(5) 0.0314(6) 0.043(3) Uani 1 1 d U A 1
C12 C 0.1885(19) 0.7849(5) -0.0212(6) 0.051(4) Uani 1 1 d U A 1
H12 H 0.3282 0.8025 -0.0205 0.061 Uiso 1 1 d R A 1
C13 C 0.068(2) 0.7648(5) -0.0733(6) 0.056(4) Uani 1 1 d U A 1
H13 H 0.1234 0.7661 -0.1104 0.067 Uiso 1 1 d R A 1
C14 C -0.127(2) 0.7409(6) -0.0712(5) 0.047(4) Uani 1 1 d U A 1
C15 C -0.2234(19) 0.7365(6) -0.0210(5) 0.055(4) Uani 1 1 d U A 1
H15 H -0.3647 0.7199 -0.0221 0.066 Uiso 1 1 d R A 1
C16 C -0.102(2) 0.7591(5) 0.0314(5) 0.053(4) Uani 1 1 d U A 1
H16 H -0.1633 0.7590 0.0678 0.063 Uiso 1 1 d R A 1
C17 C 0.2214(18) 0.7927(5) 0.2340(5) 0.047(4) Uani 1 1 d U A 1
H17A H 0.2492 0.8112 0.2721 0.056 Uiso 1 1 d R A 1
H17B H 0.0849 0.7729 0.2306 0.056 Uiso 1 1 d R A 1
C18 C 0.437(2) 0.7082(6) 0.2670(5) 0.045(4) Uani 1 1 d U A 1
C19 C 0.618(2) 0.6734(6) 0.2543(6) 0.050(4) Uani 1 1 d U A 1
C20 C 0.7123(19) 0.6789(6) 0.2052(5) 0.055(4) Uani 1 1 d U A 1
H20 H 0.6555 0.7071 0.1758 0.066 Uiso 1 1 d R A 1
C21 C 0.891(2) 0.6437(6) 0.1968(6) 0.071(5) Uani 1 1 d U A 1
H21 H 0.9635 0.6466 0.1625 0.085 Uiso 1 1 d R A 1
C22 C 0.958(2) 0.6050(6) 0.2404(6) 0.056(4) Uani 1 1 d U A 1
C23 C 0.878(2) 0.5995(6) 0.2927(6) 0.060(4) Uani 1 1 d U A 1
H23 H 0.9452 0.5734 0.3227 0.072 Uiso 1 1 d R A 1
C24 C 0.702(2) 0.6333(6) 0.2979(6) 0.064(4) Uani 1 1 d U A 1
H24 H 0.6309 0.6291 0.3323 0.077 Uiso 1 1 d R A 1
C25 C 0.181(2) 0.9243(5) 0.2445(6) 0.047(4) Uani 1 1 d U A 1
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'
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
C10 O1 C9 119.6(9) . . ?
C18 O5 C17 118.6(9) . . ?
O3 N1 O4 127.4(14) . . ?
O3 N1 C14 116.7(13) . . ?
O4 N1 C14 115.1(13) . . ?
O8 N2 O7 118.8(16) . . ?
O8 N2 C22 116.3(15) . . ?
O7 N2 C22 124.0(15) . . ?
C28 O9 C28A 83(2) . . ?
C28 O9 C27 121.9(14) . . ?
C28A O9 C27 129.2(14) . . ?
C25 C26 C27 173.4(15) . . ?
O9 C27 C26 110.3(10) . . ?
O9 C27 H27A 110.2 . . ?
C26 C27 H27A 109.3 . . ?
O9 C27 H27B 108.9 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.8 . . ?
O9 C28A O10A 117(2) . . ?
O9 C28A C29A 118.0(19) . . ?
O10A C28A C29A 125.2(18) . . ?
O9 C28A H34 158.1 . . ?
O10A C28A H34 81.7 . . ?
C29A C28A H34 45.4 . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A C28A 123.1(15) . . ?
C34A C29A C28A 116.8(15) . . ?
C30A C29A H34 163.8 . . ?
C34A C29A H34 47.3 . . ?
C28A C29A H34 70.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31 133.5 . . ?
C32A C31A H31 93.6 . . ?
H31A C31A H31 41.3 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A N3A 112.1(18) . . ?
C31A C32A N3A 127.6(18) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33 156.6 . . ?
C34A C33A H33 74.8 . . ?
H33A C33A H33 49.0 . . ?
C29A C34A C33A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H33 146.3 . . ?
C33A C34A H33 29.0 . . ?
H34A C34A H33 92.4 . . ?
C29A C34A H34 56.0 . . ?
C33A C34A H34 168.6 . . ?
H34A C34A H34 65.2 . . ?
H33 C34A H34 149.9 . . ?
O11A N3A O12A 120.0 . . ?
O11A N3A C32A 129(2) . . ?
O12A N3A C32A 108(2) . . ?
O10 C28 O9 119(2) . . ?
O10 C28 C29 126.8(18) . . ?
O9 C28 C29 114.0(18) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 114.8(14) . . ?
C34 C29 C28 125.0(14) . . ?
C30 C29 H30A 49.9 . . ?
C34 C29 H30A 145.1 . . ?
C28 C29 H30A 77.7 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 59.7 . . ?
C31 C30 H30A 144.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
H30A C30 H30 72.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 122.7 . . ?
C30 C31 H31A 85.9 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
H31A C31 H31 62.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 N3 111.7(17) . . ?
C33 C32 N3 128.3(17) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 145.8 . . ?
C32 C33 H33A 93.1 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
H33A C33 H33 28.3 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34A 78.1 . . ?
C29 C34 H34A 157.5 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
H34A C34 H34 44.2 . . ?
O11 N3 O12 120.0 . . ?
O11 N3 C32 120(2) . . ?
O12 N3 C32 108(2) . . ?
C3 C1 H1A 109.8 . . ?
C3 C1 H1B 108.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 110.1 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 111.3 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C2 125.5(12) . . ?
C4 C3 C1 119.6(12) . . ?
C2 C3 C1 114.8(11) . . ?
C3 C4 C5 125.5(11) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 115.6 . . ?
C4 C5 C6 110.7(10) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 109.2 . . ?
C5 C6 C7 120.3(10) . . ?
C5 C6 H6A 105.3 . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6B 106.7 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C25 C7 C9 106.3(10) . . ?
C25 C7 C8 108.9(10) . . ?
C9 C7 C8 114.6(10) . . ?
C25 C7 C6 104.6(10) . . ?
C9 C7 C6 111.9(9) . . ?
C8 C7 C6 109.9(10) . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 110.1 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C17 107.6(9) . . ?
O1 C9 C7 106.6(9) . . ?
C17 C9 C7 113.4(10) . . ?
O1 C9 H9 109.7 . . ?
C17 C9 H9 109.6 . . ?
C7 C9 H9 109.8 . . ?
O2 C10 O1 122.6(12) . . ?
O2 C10 C11 127.5(12) . . ?
O1 C10 C11 109.9(11) . . ?
C16 C11 C12 119.4(13) . . ?
C16 C11 C10 124.5(12) . . ?
C12 C11 C10 116.1(12) . . ?
C11 C12 C13 119.4(12) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 122.5 . . ?
C14 C13 C12 119.4(13) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 121.6 . . ?
C13 C14 C15 124.5(13) . . ?
C13 C14 N1 120.1(13) . . ?
C15 C14 N1 115.4(13) . . ?
C14 C15 C16 115.6(12) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 123.2 . . ?
C11 C16 C15 121.7(12) . . ?
C11 C16 H16 118.5 . . ?
C15 C16 H16 119.8 . . ?
O5 C17 C9 107.6(9) . . ?
O5 C17 H17A 111.0 . . ?
C9 C17 H17A 111.2 . . ?
O5 C17 H17B 109.7 . . ?
C9 C17 H17B 108.2 . . ?
H17A C17 H17B 109.1 . . ?
O6 C18 O5 119.2(12) . . ?
O6 C18 C19 129.6(12) . . ?
O5 C18 C19 111.2(11) . . ?
C20 C19 C24 119.3(13) . . ?
C20 C19 C18 124.3(13) . . ?
C24 C19 C18 116.3(12) . . ?
C19 C20 C21 120.5(13) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 116.3(13) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 123.0 . . ?
C21 C22 C23 126.3(14) . . ?
C21 C22 N2 117.3(13) . . ?
C23 C22 N2 115.9(14) . . ?
C22 C23 C24 115.0(13) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 124.5 . . ?
C23 C24 C19 122.4(13) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 118.5 . . ?
C26 C25 C7 179.4(15) . . ?
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
O1 C10 1.376(11) . ?
O1 C9 1.452(11) . ?
O2 C10 1.182(12) . ?
O3 N1 1.210(12) . ?
O4 N1 1.228(12) . ?
O5 C18 1.358(12) . ?
O5 C17 1.442(11) . ?
O6 C18 1.214(12) . ?
O7 N2 1.214(14) . ?
O8 N2 1.190(14) . ?
N1 C14 1.496(14) . ?
N2 C22 1.485(16) . ?
O9 C28 1.178(17) . ?
O9 C28A 1.182(18) . ?
O9 C27 1.436(12) . ?
O10 C28 1.171(18) . ?
O10A C28A 1.188(18) . ?
C26 C25 1.204(15) . ?
C26 C27 1.510(16) . ?
C27 H27A 0.9602 . ?
C27 H27B 0.9600 . ?
C28A C29A 1.50(2) . ?
C28A H34 1.5619 . ?
C29A C30A 1.3899 . ?
C29A C34A 1.3900 . ?
C29A H34 1.1835 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9600 . ?
C31A C32A 1.3901 . ?
C31A H31A 0.9598 . ?
C31A H31 1.4958 . ?
C32A C33A 1.3896 . ?
C32A N3A 1.455(13) . ?
C33A C34A 1.3904 . ?
C33A H33A 0.9600 . ?
C33A H33 0.6934 . ?
C34A H34A 0.9600 . ?
C34A H33 1.3816 . ?
C34A H34 1.0504 . ?
N3A O11A 1.2199 . ?
N3A O12A 1.2201 . ?
C28 C29 1.50(2) . ?
C29 C30 1.3899 . ?
C29 C34 1.3899 . ?
C29 H30A 1.2736 . ?
C30 C31 1.3900 . ?
C30 H30A 1.1280 . ?
C30 H30 0.9601 . ?
C31 C32 1.3899 . ?
C31 H31A 0.9814 . ?
C31 H31 0.9601 . ?
C32 C33 1.3901 . ?
C32 N3 1.456(13) . ?
C33 C34 1.3899 . ?
C33 H33A 1.4123 . ?
C33 H33 0.9600 . ?
C34 H34A 1.5424 . ?
C34 H34 0.9601 . ?
N3 O11 1.2200 . ?
N3 O12 1.2201 . ?
C1 C3 1.516(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9599 . ?
C2 C3 1.475(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9598 . ?
C2 H2C 0.9601 . ?
C3 C4 1.336(14) . ?
C4 C5 1.502(14) . ?
C4 H4 0.9600 . ?
C5 C6 1.516(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9601 . ?
C6 C7 1.548(14) . ?
C6 H6A 0.9598 . ?
C6 H6B 0.9599 . ?
C7 C25 1.483(16) . ?
C7 C9 1.527(14) . ?
C7 C8 1.540(13) . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9599 . ?
C9 C17 1.522(13) . ?
C9 H9 0.9600 . ?
C10 C11 1.476(15) . ?
C11 C16 1.376(14) . ?
C11 C12 1.390(13) . ?
C12 C13 1.399(14) . ?
C12 H12 0.9600 . ?
C13 C14 1.342(14) . ?
C13 H13 0.9601 . ?
C14 C15 1.370(13) . ?
C15 C16 1.427(14) . ?
C15 H15 0.9599 . ?
C16 H16 0.9601 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?
C18 C19 1.440(15) . ?
C19 C20 1.345(14) . ?
C19 C24 1.400(15) . ?
C20 C21 1.409(14) . ?
C20 H20 0.9597 . ?
C21 C22 1.352(15) . ?
C21 H21 0.9600 . ?
C22 C23 1.363(14) . ?
C23 C24 1.363(14) . ?
C23 H23 0.9602 . ?
C24 H24 0.9599 . ?
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
C28 O9 C27 C26 -173.6(16) . . . . ?
C28A O9 C27 C26 78(3) . . . . ?
C25 C26 C27 O9 -173(12) . . . . ?
C28 O9 C28A O10A -137(3) . . . . ?
C27 O9 C28A O10A -11(4) . . . . ?
C28 O9 C28A C29A 42(3) . . . . ?
C27 O9 C28A C29A 167.4(16) . . . . ?
O9 C28A C29A C30A -7(4) . . . . ?
O10A C28A C29A C30A 171(3) . . . . ?
O9 C28A C29A C34A 169(2) . . . . ?
O10A C28A C29A C34A -12(4) . . . . ?
C34A C29A C30A C31A 0.0 . . . . ?
C28A C29A C30A C31A 177(2) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C30A C31A C32A N3A -174(3) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
N3A C32A C33A C34A 175(3) . . . . ?
C30A C29A C34A C33A 0.0 . . . . ?
C28A C29A C34A C33A -177(2) . . . . ?
C32A C33A C34A C29A 0.0 . . . . ?
C33A C32A N3A O11A 32(4) . . . . ?
C31A C32A N3A O11A -153(3) . . . . ?
C33A C32A N3A O12A -168(3) . . . . ?
C31A C32A N3A O12A 6(4) . . . . ?
C28A O9 C28 O10 150(3) . . . . ?
C27 O9 C28 O10 18(3) . . . . ?
C28A O9 C28 C29 -38(2) . . . . ?
C27 O9 C28 C29 -170.4(14) . . . . ?
O10 C28 C29 C30 23(3) . . . . ?
O9 C28 C29 C30 -147.7(16) . . . . ?
O10 C28 C29 C34 -152(2) . . . . ?
O9 C28 C29 C34 37(3) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 C31 -175.6(18) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 N3 -179(2) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
N3 C32 C33 C34 179(3) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C28 C29 C34 C33 175(2) . . . . ?
C31 C32 N3 O11 44(3) . . . . ?
C33 C32 N3 O11 -135(3) . . . . ?
C31 C32 N3 O12 -173.9(17) . . . . ?
C33 C32 N3 O12 7(3) . . . . ?
C2 C3 C4 C5 2.1(19) . . . . ?
C1 C3 C4 C5 -178.3(11) . . . . ?
C3 C4 C5 C6 169.1(11) . . . . ?
C4 C5 C6 C7 -170.3(10) . . . . ?
C5 C6 C7 C25 58.9(13) . . . . ?
C5 C6 C7 C9 -55.8(15) . . . . ?
C5 C6 C7 C8 175.6(10) . . . . ?
C10 O1 C9 C17 -117.8(11) . . . . ?
C10 O1 C9 C7 120.2(11) . . . . ?
C25 C7 C9 O1 -173.0(9) . . . . ?
C8 C7 C9 O1 66.7(12) . . . . ?
C6 C7 C9 O1 -59.3(12) . . . . ?
C25 C7 C9 C17 68.8(13) . . . . ?
C8 C7 C9 C17 -51.5(14) . . . . ?
C6 C7 C9 C17 -177.6(10) . . . . ?
C9 O1 C10 O2 8.1(18) . . . . ?
C9 O1 C10 C11 -171.5(9) . . . . ?
O2 C10 C11 C16 167.9(13) . . . . ?
O1 C10 C11 C16 -12.6(17) . . . . ?
O2 C10 C11 C12 -11(2) . . . . ?
O1 C10 C11 C12 168.3(10) . . . . ?
C16 C11 C12 C13 0.6(18) . . . . ?
C10 C11 C12 C13 179.8(11) . . . . ?
C11 C12 C13 C14 -2.7(18) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C12 C13 C14 N1 -178.9(11) . . . . ?
O3 N1 C14 C13 176.6(13) . . . . ?
O4 N1 C14 C13 6.2(18) . . . . ?
O3 N1 C14 C15 -4.7(18) . . . . ?
O4 N1 C14 C15 -175.2(12) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
N1 C14 C15 C16 -178.9(10) . . . . ?
C12 C11 C16 C15 1.7(18) . . . . ?
C10 C11 C16 C15 -177.5(12) . . . . ?
C14 C15 C16 C11 -1.8(18) . . . . ?
C18 O5 C17 C9 175.4(10) . . . . ?
O1 C9 C17 O5 72.1(11) . . . . ?
C7 C9 C17 O5 -170.2(10) . . . . ?
C17 O5 C18 O6 7.1(18) . . . . ?
C17 O5 C18 C19 -175.5(10) . . . . ?
O6 C18 C19 C20 171.4(14) . . . . ?
O5 C18 C19 C20 -5.7(19) . . . . ?
O6 C18 C19 C24 -12(2) . . . . ?
O5 C18 C19 C24 171.4(11) . . . . ?
C24 C19 C20 C21 2(2) . . . . ?
C18 C19 C20 C21 178.9(12) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 -4(2) . . . . ?
C20 C21 C22 N2 -174.9(12) . . . . ?
O8 N2 C22 C21 -23(2) . . . . ?
O7 N2 C22 C21 167.8(15) . . . . ?
O8 N2 C22 C23 165.0(15) . . . . ?
O7 N2 C22 C23 -4(2) . . . . ?
C21 C22 C23 C24 6(2) . . . . ?
N2 C22 C23 C24 176.9(12) . . . . ?
C22 C23 C24 C19 -4(2) . . . . ?
C20 C19 C24 C23 0(2) . . . . ?
C18 C19 C24 C23 -177.1(12) . . . . ?
