#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200696.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_7200696
loop_
_publ_author_name
'Wang, Ruiyao'
'Pellerin, Christian'
'Lebel, Olivier'
_publ_section_title
;
 Role of hydrogen bonding in the formation of glasses by small
 molecules: a triazine case study
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2747
_journal_paper_doi               10.1039/b820294j
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C20 H21 N3 O3'
_chemical_formula_weight         351.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                100.4910(10)
_cell_angle_beta                 100.3680(10)
_cell_angle_gamma                106.0730(10)
_cell_formula_units_Z            4
_cell_length_a                   8.4082(6)
_cell_length_b                   15.0816(11)
_cell_length_c                   16.0829(12)
_cell_measurement_reflns_used    5506
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1868.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19775
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0082(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+0.2603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                5049
_reflns_number_total             7314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820294j.txt
_cod_data_source_block           ol01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      P-1
_cod_database_code               7200696
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
O1 O 0.21128(14) 0.87905(8) 0.82170(8) 0.0571(3) Uani 1 1 d . . .
O2 O 0.61329(15) 0.80757(9) 0.99795(8) 0.0619(3) Uani 1 1 d . . .
O3 O 0.75455(15) 1.08046(8) 0.91073(8) 0.0581(3) Uani 1 1 d . . .
O4 O -0.28818(15) 0.54384(8) 0.56022(8) 0.0559(3) Uani 1 1 d . . .
O5 O 0.17902(16) 0.73072(8) 0.50105(8) 0.0597(3) Uani 1 1 d . . .
O6 O -0.15078(15) 0.45705(9) 0.30603(8) 0.0605(3) Uani 1 1 d . . .
N1 N 0.40280(17) 0.84124(9) 0.90959(9) 0.0468(3) Uani 1 1 d . . .
N2 N 0.69031(17) 0.94368(10) 0.95784(9) 0.0490(3) Uani 1 1 d . . .
N3 N 0.48457(17) 0.98561(9) 0.86434(9) 0.0468(3) Uani 1 1 d . . .
N4 N -0.04817(18) 0.64151(9) 0.53430(9) 0.0486(3) Uani 1 1 d . . .
N5 N -0.22221(17) 0.49453(9) 0.43569(9) 0.0484(3) Uani 1 1 d . . .
N6 N 0.01226(17) 0.59430(10) 0.39742(9) 0.0502(3) Uani 1 1 d . . .
C1 C 0.3743(2) 0.90548(11) 0.86665(10) 0.0438(4) Uani 1 1 d . . .
C2 C 0.5634(2) 0.86568(12) 0.95281(10) 0.0457(4) Uani 1 1 d . . .
C3 C 0.6411(2) 1.00016(11) 0.91191(10) 0.0448(4) Uani 1 1 d . . .
C12 C 0.1532(2) 0.93383(12) 0.76781(11) 0.0474(4) Uani 1 1 d . . .
C17 C 0.1628(2) 1.02624(13) 0.80165(12) 0.0536(4) Uani 1 1 d . . .
H5 H 0.2172 1.0563 0.8597 0.064 Uiso 1 1 calc R . .
C16 C 0.0901(2) 1.07379(13) 0.74764(12) 0.0546(4) Uani 1 1 d . . .
C15 C 0.0089(2) 1.02553(14) 0.66204(13) 0.0586(5) Uani 1 1 d . . .
H7 H -0.0401 1.0571 0.6255 0.070 Uiso 1 1 calc R . .
C14 C -0.0024(2) 0.93169(13) 0.62832(11) 0.0547(4) Uani 1 1 d . . .
C13 C 0.0735(2) 0.88588(13) 0.68326(11) 0.0508(4) Uani 1 1 d . . .
H9 H 0.0702 0.8235 0.6628 0.061 Uiso 1 1 calc R . .
C19 C 0.0969(3) 1.17509(15) 0.78102(15) 0.0820(7) Uani 1 1 d . . .
H10A H -0.0107 1.1759 0.7928 0.123 Uiso 1 1 calc R . .
H10B H 0.1200 1.2100 0.7379 0.123 Uiso 1 1 calc R . .
H10C H 0.1857 1.2040 0.8336 0.123 Uiso 1 1 calc R . .
C18 C -0.0989(3) 0.88013(16) 0.53645(13) 0.0796(6) Uani 1 1 d . . .
H11A H -0.1964 0.8290 0.5370 0.119 Uiso 1 1 calc R . .
H11B H -0.0260 0.8548 0.5065 0.119 Uiso 1 1 calc R . .
H11C H -0.1360 0.9235 0.5071 0.119 Uiso 1 1 calc R . .
C4 C 0.4883(2) 0.72416(12) 1.00097(12) 0.0530(4) Uani 1 1 d . . .
C9 C 0.4650(2) 0.64088(13) 0.94212(12) 0.0579(5) Uani 1 1 d . . .
H13 H 0.5269 0.6402 0.8997 0.070 Uiso 1 1 calc R . .
C8 C 0.3477(2) 0.55736(13) 0.94648(13) 0.0598(5) Uani 1 1 d . . .
C7 C 0.2602(3) 0.56201(14) 1.01111(13) 0.0630(5) Uani 1 1 d . . .
H15 H 0.1813 0.5065 1.0144 0.076 Uiso 1 1 calc R . .
C6 C 0.2855(2) 0.64619(15) 1.07137(13) 0.0627(5) Uani 1 1 d . . .
C5 C 0.4020(2) 0.72847(13) 1.06542(13) 0.0589(5) Uani 1 1 d . . .
H17 H 0.4216 0.7861 1.1047 0.071 Uiso 1 1 calc R . .
C11 C 0.3173(3) 0.46470(15) 0.88167(16) 0.0862(7) Uani 1 1 d . . .
H18A H 0.2789 0.4126 0.9075 0.129 Uiso 1 1 calc R . .
H18B H 0.4216 0.4639 0.8657 0.129 Uiso 1 1 calc R . .
H18C H 0.2319 0.4587 0.8306 0.129 Uiso 1 1 calc R . .
C10 C 0.1869(3) 0.6492(2) 1.14084(17) 0.0994(8) Uani 1 1 d . . .
H19A H 0.2182 0.7135 1.1748 0.149 Uiso 1 1 calc R . .
H19B H 0.2128 0.6095 1.1781 0.149 Uiso 1 1 calc R . .
H19C H 0.0668 0.6266 1.1139 0.149 Uiso 1 1 calc R . .
C20 C 0.9243(2) 1.10441(16) 0.96483(15) 0.0758(6) Uani 1 1 d . . .
H20A H 0.9185 1.1054 1.0240 0.114 Uiso 1 1 calc R . .
H20B H 0.9919 1.1660 0.9620 0.114 Uiso 1 1 calc R . .
H20C H 0.9756 1.0578 0.9445 0.114 Uiso 1 1 calc R . .
C22 C 0.0433(2) 0.65121(11) 0.47487(11) 0.0465(4) Uani 1 1 d . . .
C21 C -0.1796(2) 0.56243(11) 0.50896(11) 0.0449(4) Uani 1 1 d . . .
C23 C -0.1221(2) 0.51619(12) 0.38288(11) 0.0467(4) Uani 1 1 d . . .
C32 C 0.2927(2) 0.75124(12) 0.44671(11) 0.0484(4) Uani 1 1 d . . .
C33 C 0.3205(2) 0.83767(12) 0.42695(12) 0.0571(5) Uani 1 1 d . . .
H25 H 0.2619 0.8781 0.4465 0.069 Uiso 1 1 calc R . .
C34 C 0.4366(2) 0.86511(13) 0.37761(13) 0.0594(5) Uani 1 1 d . . .
C35 C 0.5214(2) 0.80307(14) 0.35059(12) 0.0587(5) Uani 1 1 d . . .
H27 H 0.5990 0.8202 0.3172 0.070 Uiso 1 1 calc R . .
C36 C 0.4943(2) 0.71589(13) 0.37184(12) 0.0558(4) Uani 1 1 d . . .
C37 C 0.3787(2) 0.69038(12) 0.42149(12) 0.0530(4) Uani 1 1 d . . .
H29 H 0.3598 0.6328 0.4374 0.064 Uiso 1 1 calc R . .
C38 C 0.4689(4) 0.96009(17) 0.35352(19) 0.0978(8) Uani 1 1 d . . .
H30A H 0.5842 0.9823 0.3481 0.147 Uiso 1 1 calc R . .
H30B H 0.4512 1.0055 0.3982 0.147 Uiso 1 1 calc R . .
H30C H 0.3916 0.9526 0.2990 0.147 Uiso 1 1 calc R . .
C39 C 0.5889(3) 0.64995(17) 0.34110(18) 0.0914(7) Uani 1 1 d . . .
H31A H 0.7095 0.6818 0.3621 0.137 Uiso 1 1 calc R . .
H31B H 0.5597 0.6319 0.2785 0.137 Uiso 1 1 calc R . .
H31C H 0.5577 0.5941 0.3630 0.137 Uiso 1 1 calc R . .
C24 C -0.2609(2) 0.61239(11) 0.63848(11) 0.0480(4) Uani 1 1 d . . .
C29 C -0.1818(2) 0.59903(13) 0.71487(13) 0.0562(5) Uani 1 1 d . . .
H33 H -0.1443 0.5465 0.7149 0.067 Uiso 1 1 calc R . .
C28 C -0.1578(2) 0.66433(14) 0.79232(12) 0.0586(5) Uani 1 1 d . . .
C27 C -0.2184(2) 0.74013(13) 0.78962(12) 0.0561(5) Uani 1 1 d . . .
H35 H -0.2030 0.7842 0.8415 0.067 Uiso 1 1 calc R . .
C26 C -0.3014(2) 0.75292(12) 0.71234(12) 0.0520(4) Uani 1 1 d . . .
C25 C -0.3230(2) 0.68719(12) 0.63554(12) 0.0509(4) Uani 1 1 d . . .
H37 H -0.3788 0.6936 0.5826 0.061 Uiso 1 1 calc R . .
C31 C -0.0609(4) 0.65416(19) 0.87728(15) 0.0961(8) Uani 1 1 d . . .
H38A H 0.0525 0.6988 0.8935 0.144 Uiso 1 1 calc R . .
H38B H -0.0551 0.5906 0.8700 0.144 Uiso 1 1 calc R . .
H38C H -0.1188 0.6667 0.9222 0.144 Uiso 1 1 calc R . .
C30 C -0.3673(3) 0.83586(14) 0.71137(15) 0.0766(6) Uani 1 1 d . . .
H39A H -0.4075 0.8378 0.6522 0.115 Uiso 1 1 calc R . .
H39B H -0.2771 0.8939 0.7415 0.115 Uiso 1 1 calc R . .
H39C H -0.4594 0.8289 0.7399 0.115 Uiso 1 1 calc R . .
C40 C -0.2810(3) 0.36581(15) 0.28732(14) 0.0775(6) Uani 1 1 d . . .
H40A H -0.2568 0.3339 0.3322 0.116 Uiso 1 1 calc R . .
H40B H -0.2829 0.3279 0.2321 0.116 Uiso 1 1 calc R . .
H40C H -0.3901 0.3749 0.2853 0.116 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'
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
C1 O1 C12 121.63(13) . . ?
C2 O2 C4 118.20(13) . . ?
C3 O3 C20 117.24(14) . . ?
C21 O4 C24 118.28(13) . . ?
C22 O5 C32 120.04(13) . . ?
C23 O6 C40 117.62(14) . . ?
C2 N1 C1 112.12(14) . . ?
C3 N2 C2 112.60(14) . . ?
C1 N3 C3 112.60(14) . . ?
C21 N4 C22 112.26(14) . . ?
C23 N5 C21 112.48(14) . . ?
C22 N6 C23 112.64(14) . . ?
N3 C1 N1 127.83(15) . . ?
N3 C1 O1 120.59(14) . . ?
N1 C1 O1 111.58(14) . . ?
N1 C2 N2 127.84(15) . . ?
N1 C2 O2 119.38(15) . . ?
N2 C2 O2 112.77(14) . . ?
O3 C3 N2 119.21(15) . . ?
O3 C3 N3 113.79(14) . . ?
N2 C3 N3 127.01(15) . . ?
C13 C12 C17 123.07(16) . . ?
C13 C12 O1 115.42(15) . . ?
C17 C12 O1 121.22(15) . . ?
C12 C17 C16 118.84(17) . . ?
C12 C17 H5 120.6 . . ?
C16 C17 H5 120.6 . . ?
C15 C16 C17 118.34(17) . . ?
C15 C16 C19 120.46(18) . . ?
C17 C16 C19 121.21(18) . . ?
C16 C15 C14 122.67(17) . . ?
C16 C15 H7 118.7 . . ?
C14 C15 H7 118.7 . . ?
C13 C14 C15 118.01(17) . . ?
C13 C14 C18 120.79(18) . . ?
C15 C14 C18 121.16(17) . . ?
C12 C13 C14 119.07(17) . . ?
C12 C13 H9 120.5 . . ?
C14 C13 H9 120.5 . . ?
C16 C19 H10A 109.5 . . ?
C16 C19 H10B 109.5 . . ?
H10A C19 H10B 109.5 . . ?
C16 C19 H10C 109.5 . . ?
H10A C19 H10C 109.5 . . ?
H10B C19 H10C 109.5 . . ?
C14 C18 H11A 109.5 . . ?
C14 C18 H11B 109.5 . . ?
H11A C18 H11B 109.5 . . ?
C14 C18 H11C 109.5 . . ?
H11A C18 H11C 109.5 . . ?
H11B C18 H11C 109.5 . . ?
C9 C4 C5 122.50(17) . . ?
C9 C4 O2 118.48(17) . . ?
C5 C4 O2 118.92(16) . . ?
C4 C9 C8 119.27(18) . . ?
C4 C9 H13 120.4 . . ?
C8 C9 H13 120.4 . . ?
C7 C8 C9 118.10(18) . . ?
C7 C8 C11 121.38(19) . . ?
C9 C8 C11 120.5(2) . . ?
C8 C7 C6 122.58(18) . . ?
C8 C7 H15 118.7 . . ?
C6 C7 H15 118.7 . . ?
C5 C6 C7 118.29(19) . . ?
C5 C6 C10 120.3(2) . . ?
C7 C6 C10 121.4(2) . . ?
C4 C5 C6 119.25(18) . . ?
C4 C5 H17 120.4 . . ?
C6 C5 H17 120.4 . . ?
C8 C11 H18A 109.5 . . ?
C8 C11 H18B 109.5 . . ?
H18A C11 H18B 109.5 . . ?
C8 C11 H18C 109.5 . . ?
H18A C11 H18C 109.5 . . ?
H18B C11 H18C 109.5 . . ?
C6 C10 H19A 109.5 . . ?
C6 C10 H19B 109.5 . . ?
H19A C10 H19B 109.5 . . ?
C6 C10 H19C 109.5 . . ?
H19A C10 H19C 109.5 . . ?
H19B C10 H19C 109.5 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C22 N4 127.57(15) . . ?
N6 C22 O5 119.95(14) . . ?
N4 C22 O5 112.46(14) . . ?
N4 C21 N5 127.67(15) . . ?
N4 C21 O4 119.60(14) . . ?
N5 C21 O4 112.73(14) . . ?
N5 C23 O6 119.90(15) . . ?
N5 C23 N6 127.17(15) . . ?
O6 C23 N6 112.93(14) . . ?
C33 C32 C37 122.34(16) . . ?
C33 C32 O5 116.29(15) . . ?
C37 C32 O5 121.18(15) . . ?
C32 C33 C34 119.83(17) . . ?
C32 C33 H25 120.1 . . ?
C34 C33 H25 120.1 . . ?
C35 C34 C33 118.02(16) . . ?
C35 C34 C38 120.81(18) . . ?
C33 C34 C38 121.17(18) . . ?
C34 C35 C36 121.90(17) . . ?
C34 C35 H27 119.1 . . ?
C36 C35 H27 119.1 . . ?
C37 C36 C35 119.00(17) . . ?
C37 C36 C39 120.55(18) . . ?
C35 C36 C39 120.45(18) . . ?
C32 C37 C36 118.88(16) . . ?
C32 C37 H29 120.6 . . ?
C36 C37 H29 120.6 . . ?
C34 C38 H30A 109.5 . . ?
C34 C38 H30B 109.5 . . ?
H30A C38 H30B 109.5 . . ?
C34 C38 H30C 109.5 . . ?
H30A C38 H30C 109.5 . . ?
H30B C38 H30C 109.5 . . ?
C36 C39 H31A 109.5 . . ?
C36 C39 H31B 109.5 . . ?
H31A C39 H31B 109.5 . . ?
C36 C39 H31C 109.5 . . ?
H31A C39 H31C 109.5 . . ?
H31B C39 H31C 109.5 . . ?
C29 C24 C25 122.36(16) . . ?
C29 C24 O4 118.72(15) . . ?
C25 C24 O4 118.83(16) . . ?
C24 C29 C28 119.42(17) . . ?
C24 C29 H33 120.3 . . ?
C28 C29 H33 120.3 . . ?
C27 C28 C29 118.43(17) . . ?
C27 C28 C31 121.20(19) . . ?
C29 C28 C31 120.32(19) . . ?
C28 C27 C26 122.24(17) . . ?
C28 C27 H35 118.9 . . ?
C26 C27 H35 118.9 . . ?
C25 C26 C27 118.42(16) . . ?
C25 C26 C30 120.46(18) . . ?
C27 C26 C30 121.13(17) . . ?
C24 C25 C26 119.11(17) . . ?
C24 C25 H37 120.4 . . ?
C26 C25 H37 120.4 . . ?
C28 C31 H38A 109.5 . . ?
C28 C31 H38B 109.5 . . ?
H38A C31 H38B 109.5 . . ?
C28 C31 H38C 109.5 . . ?
H38A C31 H38C 109.5 . . ?
H38B C31 H38C 109.5 . . ?
C26 C30 H39A 109.5 . . ?
C26 C30 H39B 109.5 . . ?
H39A C30 H39B 109.5 . . ?
C26 C30 H39C 109.5 . . ?
H39A C30 H39C 109.5 . . ?
H39B C30 H39C 109.5 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 C1 1.3402(19) . ?
O1 C12 1.4155(19) . ?
O2 C2 1.3406(19) . ?
O2 C4 1.414(2) . ?
O3 C3 1.3236(19) . ?
O3 C20 1.442(2) . ?
O4 C21 1.3433(19) . ?
O4 C24 1.4131(19) . ?
O5 C22 1.3426(19) . ?
O5 C32 1.4170(19) . ?
O6 C23 1.3242(19) . ?
O6 C40 1.442(2) . ?
N1 C2 1.317(2) . ?
N1 C1 1.336(2) . ?
N2 C3 1.325(2) . ?
N2 C2 1.330(2) . ?
N3 C1 1.315(2) . ?
N3 C3 1.335(2) . ?
N4 C21 1.319(2) . ?
N4 C22 1.334(2) . ?
N5 C23 1.320(2) . ?
N5 C21 1.331(2) . ?
N6 C22 1.314(2) . ?
N6 C23 1.337(2) . ?
C12 C13 1.366(2) . ?
C12 C17 1.375(2) . ?
C17 C16 1.386(2) . ?
C17 H5 0.9300 . ?
C16 C15 1.383(3) . ?
C16 C19 1.506(3) . ?
C15 C14 1.390(3) . ?
C15 H7 0.9300 . ?
C14 C13 1.389(2) . ?
C14 C18 1.499(3) . ?
C13 H9 0.9300 . ?
C19 H10A 0.9600 . ?
C19 H10B 0.9600 . ?
C19 H10C 0.9600 . ?
C18 H11A 0.9600 . ?
C18 H11B 0.9600 . ?
C18 H11C 0.9600 . ?
C4 C9 1.370(3) . ?
C4 C5 1.370(3) . ?
C9 C8 1.390(3) . ?
C9 H13 0.9300 . ?
C8 C7 1.380(3) . ?
C8 C11 1.510(3) . ?
C7 C6 1.387(3) . ?
C7 H15 0.9300 . ?
C6 C5 1.383(3) . ?
C6 C10 1.508(3) . ?
C5 H17 0.9300 . ?
C11 H18A 0.9600 . ?
C11 H18B 0.9600 . ?
C11 H18C 0.9600 . ?
C10 H19A 0.9600 . ?
C10 H19B 0.9600 . ?
C10 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 C33 1.365(2) . ?
C32 C37 1.367(2) . ?
C33 C34 1.388(3) . ?
C33 H25 0.9300 . ?
C34 C35 1.381(3) . ?
C34 C38 1.517(3) . ?
C35 C36 1.387(3) . ?
C35 H27 0.9300 . ?
C36 C37 1.384(2) . ?
C36 C39 1.506(3) . ?
C37 H29 0.9300 . ?
C38 H30A 0.9600 . ?
C38 H30B 0.9600 . ?
C38 H30C 0.9600 . ?
C39 H31A 0.9600 . ?
C39 H31B 0.9600 . ?
C39 H31C 0.9600 . ?
C24 C29 1.365(2) . ?
C24 C25 1.373(2) . ?
C29 C28 1.384(3) . ?
C29 H33 0.9300 . ?
C28 C27 1.379(3) . ?
C28 C31 1.516(3) . ?
C27 C26 1.385(3) . ?
C27 H35 0.9300 . ?
C26 C25 1.384(2) . ?
C26 C30 1.503(3) . ?
C25 H37 0.9300 . ?
C31 H38A 0.9600 . ?
C31 H38B 0.9600 . ?
C31 H38C 0.9600 . ?
C30 H39A 0.9600 . ?
C30 H39B 0.9600 . ?
C30 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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
C3 N3 C1 N1 0.0(2) . . . . ?
C3 N3 C1 O1 -179.24(14) . . . . ?
C2 N1 C1 N3 -0.4(2) . . . . ?
C2 N1 C1 O1 178.89(14) . . . . ?
C12 O1 C1 N3 2.4(2) . . . . ?
C12 O1 C1 N1 -176.90(14) . . . . ?
C1 N1 C2 N2 0.7(2) . . . . ?
C1 N1 C2 O2 -178.71(14) . . . . ?
C3 N2 C2 N1 -0.6(2) . . . . ?
C3 N2 C2 O2 178.90(14) . . . . ?
C4 O2 C2 N1 -3.3(2) . . . . ?
C4 O2 C2 N2 177.18(15) . . . . ?
C20 O3 C3 N2 -3.9(2) . . . . ?
C20 O3 C3 N3 176.22(15) . . . . ?
C2 N2 C3 O3 -179.81(14) . . . . ?
C2 N2 C3 N3 0.0(2) . . . . ?
C1 N3 C3 O3 -179.93(13) . . . . ?
C1 N3 C3 N2 0.2(2) . . . . ?
C1 O1 C12 C13 125.25(17) . . . . ?
C1 O1 C12 C17 -60.8(2) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
O1 C12 C17 C16 -174.17(15) . . . . ?
C12 C17 C16 C15 0.8(3) . . . . ?
C12 C17 C16 C19 -179.91(18) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C19 C16 C15 C14 -179.32(18) . . . . ?
C16 C15 C14 C13 -0.9(3) . . . . ?
C16 C15 C14 C18 176.94(18) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
O1 C12 C13 C14 173.59(14) . . . . ?
C15 C14 C13 C12 1.0(3) . . . . ?
C18 C14 C13 C12 -176.83(18) . . . . ?
C2 O2 C4 C9 95.17(19) . . . . ?
C2 O2 C4 C5 -88.4(2) . . . . ?
C5 C4 C9 C8 1.0(3) . . . . ?
O2 C4 C9 C8 177.30(15) . . . . ?
C4 C9 C8 C7 -0.6(3) . . . . ?
C4 C9 C8 C11 179.08(18) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C11 C8 C7 C6 -179.88(18) . . . . ?
C8 C7 C6 C5 0.6(3) . . . . ?
C8 C7 C6 C10 179.5(2) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
O2 C4 C5 C6 -176.89(15) . . . . ?
C7 C6 C5 C4 -0.2(3) . . . . ?
C10 C6 C5 C4 -179.06(19) . . . . ?
C23 N6 C22 N4 -4.4(2) . . . . ?
C23 N6 C22 O5 176.96(14) . . . . ?
C21 N4 C22 N6 2.4(2) . . . . ?
C21 N4 C22 O5 -178.86(14) . . . . ?
C32 O5 C22 N6 -2.6(2) . . . . ?
C32 O5 C22 N4 178.55(14) . . . . ?
C22 N4 C21 N5 2.5(2) . . . . ?
C22 N4 C21 O4 -177.58(14) . . . . ?
C23 N5 C21 N4 -4.5(2) . . . . ?
C23 N5 C21 O4 175.61(13) . . . . ?
C24 O4 C21 N4 2.6(2) . . . . ?
C24 O4 C21 N5 -177.50(14) . . . . ?
C21 N5 C23 O6 -178.11(14) . . . . ?
C21 N5 C23 N6 2.0(2) . . . . ?
C40 O6 C23 N5 -6.5(2) . . . . ?
C40 O6 C23 N6 173.42(16) . . . . ?
C22 N6 C23 N5 2.0(2) . . . . ?
C22 N6 C23 O6 -177.95(14) . . . . ?
C22 O5 C32 C33 125.09(17) . . . . ?
C22 O5 C32 C37 -59.7(2) . . . . ?
C37 C32 C33 C34 1.7(3) . . . . ?
O5 C32 C33 C34 176.84(16) . . . . ?
C32 C33 C34 C35 -0.5(3) . . . . ?
C32 C33 C34 C38 179.2(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C38 C34 C35 C36 179.9(2) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C34 C35 C36 C39 179.9(2) . . . . ?
C33 C32 C37 C36 -2.1(3) . . . . ?
O5 C32 C37 C36 -176.95(15) . . . . ?
C35 C36 C37 C32 1.1(3) . . . . ?
C39 C36 C37 C32 -178.69(19) . . . . ?
C21 O4 C24 C29 -99.82(18) . . . . ?
C21 O4 C24 C25 83.64(19) . . . . ?
C25 C24 C29 C28 -2.1(3) . . . . ?
O4 C24 C29 C28 -178.47(15) . . . . ?
C24 C29 C28 C27 1.3(3) . . . . ?
C24 C29 C28 C31 -176.34(18) . . . . ?
C29 C28 C27 C26 -0.2(3) . . . . ?
C31 C28 C27 C26 177.44(19) . . . . ?
C28 C27 C26 C25 -0.3(3) . . . . ?
C28 C27 C26 C30 179.56(17) . . . . ?
C29 C24 C25 C26 1.6(3) . . . . ?
O4 C24 C25 C26 177.98(14) . . . . ?
C27 C26 C25 C24 -0.4(2) . . . . ?
C30 C26 C25 C24 179.79(16) . . . . ?
