#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:44:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180313 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/27/7152738.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_7152738
loop_
_publ_author_name
'Maddipatla, Murthy V. S. N.'
'Pattabiraman, Mahesh'
'Natarajan, Arunkumar'
'Srivastav, Karan'
'Mague, Joel T.'
'Ramamurthy, V.'
_publ_section_title
;
 Regioselective photodimerization of pyridyl-butadienes within
 cucurbit[8]uril cavities.
;
_journal_issue                   46
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9219
_journal_page_last               9222
_journal_paper_doi               10.1039/c2ob26743h
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C38 H38 Br2 N18 O8, O12.25'
_chemical_formula_sum            'C38 H38 Br2 N18 O20.25'
_chemical_formula_weight         1230.68
_chemical_name_systematic
;
?
;
_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                90.00
_cell_angle_beta                 109.049(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.077(2)
_cell_length_b                   17.390(3)
_cell_length_c                   21.894(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.24
_cell_volume                     5785.9(15)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008b)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42158
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.7950
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.375
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.421
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      2.443
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1181
_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)+(0.07P)²+5.1P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3057
_refine_ls_wR_factor_ref         0.3167
_reflns_number_gt                7784
_reflns_number_total             10340
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ob26743h.txt
_cod_data_source_block           vr175_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5786.2(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7152738
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
Br1 Br 0.70547(18) 0.96816(19) 0.15236(17) 0.0471(6) Uani 0.38 1 d P A 1
Br1A Br 0.66424(18) 0.97730(19) 0.13236(17) 0.0471(6) Uani 0.38 1 d P B 2
Br2 Br 0.0713(7) 0.6086(7) 0.2062(5) 0.083(2) Uani 0.30 1 d PU C 1
Br2A Br 0.0503(7) 0.6254(7) 0.1898(5) 0.083(2) Uani 0.30 1 d PU D 2
Br3 Br 0.09279(11) 0.24154(12) 0.16832(11) 0.0911(7) Uani 0.65 1 d P E 1
O1 O 0.1857(3) 0.7978(3) 0.4675(2) 0.0326(11) Uani 1 1 d . F 1
O2 O 0.1197(3) 0.9246(3) 0.3517(2) 0.0314(11) Uani 1 1 d . F 1
O3 O 0.1943(3) 1.1403(3) 0.3522(2) 0.0353(11) Uani 1 1 d . F 1
O4 O 0.3480(3) 1.2972(3) 0.4585(2) 0.0327(11) Uani 1 1 d . F 1
O5 O 0.4839(3) 0.6967(3) 0.3721(2) 0.0319(11) Uani 1 1 d . F 1
O6 O 0.4027(3) 0.8350(3) 0.2350(2) 0.0314(11) Uani 1 1 d . F 1
O7 O 0.4693(3) 1.0367(3) 0.2351(2) 0.0335(11) Uani 1 1 d . F 1
O8 O 0.6339(3) 1.1788(3) 0.3571(2) 0.0401(13) Uani 1 1 d . F 1
N1 N 0.2987(3) 0.7090(3) 0.4830(2) 0.0280(12) Uani 1 1 d . F 1
N2 N 0.2091(3) 0.7313(3) 0.3832(2) 0.0245(12) Uani 1 1 d . F 1
N3 N 0.1577(3) 0.8242(3) 0.2969(2) 0.0262(12) Uani 1 1 d . F 1
N4 N 0.1727(3) 0.9444(3) 0.2668(2) 0.0256(12) Uani 1 1 d . F 1
N5 N 0.2113(4) 1.0779(3) 0.2638(3) 0.0283(12) Uani 1 1 d . F 1
N6 N 0.2810(4) 1.1882(3) 0.2949(3) 0.0278(12) Uani 1 1 d . F 1
N7 N 0.3802(3) 1.2810(3) 0.3638(2) 0.0258(12) Uani 1 1 d . F 1
N8 N 0.4823(3) 1.3303(3) 0.4492(2) 0.0286(12) Uani 1 1 d . . 1
N9 N 0.4128(3) 0.6588(3) 0.4433(2) 0.0271(12) Uani 1 1 d . F 1
N10 N 0.3327(3) 0.7012(3) 0.3464(2) 0.0250(12) Uani 1 1 d . F 1
N11 N 0.2804(3) 0.7918(3) 0.2584(2) 0.0252(12) Uani 1 1 d . F 1
N12 N 0.2729(4) 0.9042(3) 0.2091(3) 0.0284(12) Uani 1 1 d . F 1
N13 N 0.3188(4) 1.0371(3) 0.2147(3) 0.0281(12) Uani 1 1 d . F 1
N14 N 0.3942(4) 1.1436(3) 0.2528(3) 0.0289(12) Uani 1 1 d . F 1
N15 N 0.4946(3) 1.2328(3) 0.3243(2) 0.0266(12) Uani 1 1 d . F 1
N16 N 0.5965(4) 1.2816(4) 0.4097(3) 0.0372(15) Uani 1 1 d . . 1
C1 C 0.3152(4) 0.6979(5) 0.5514(3) 0.0400(18) Uani 1 1 d . . 1
H1A H 0.2730 0.7294 0.5649 0.048 Uiso 1 1 calc R . 1
H1B H 0.3047 0.6433 0.5593 0.048 Uiso 1 1 calc R . 1
C2 C 0.2265(4) 0.7516(4) 0.4465(3) 0.0258(14) Uani 1 1 d . F 1
C3 C 0.1357(4) 0.7620(4) 0.3319(3) 0.0262(14) Uani 1 1 d . F 1
H3A H 0.1091 0.7200 0.3011 0.031 Uiso 1 1 calc R F 1
H3B H 0.0907 0.7801 0.3505 0.031 Uiso 1 1 calc R F 1
C4 C 0.1470(4) 0.8992(4) 0.3095(3) 0.0252(14) Uani 1 1 d . F 1
C5 C 0.1408(4) 1.0223(4) 0.2548(3) 0.0291(15) Uani 1 1 d . F 1
H5A H 0.1076 1.0350 0.2845 0.035 Uiso 1 1 calc R F 1
H5B H 0.0997 1.0262 0.2100 0.035 Uiso 1 1 calc R F 1
C6 C 0.2252(4) 1.1359(4) 0.3082(3) 0.0263(14) Uani 1 1 d . F 1
C7 C 0.2922(4) 1.2653(4) 0.3211(3) 0.0264(14) Uani 1 1 d . F 1
H7A H 0.2774 1.3025 0.2849 0.032 Uiso 1 1 calc R F 1
H7B H 0.2502 1.2733 0.3450 0.032 Uiso 1 1 calc R F 1
C8 C 0.3980(4) 1.3025(4) 0.4262(3) 0.0256(14) Uani 1 1 d . F 1
C9 C 0.4867(4) 0.6243(4) 0.4920(3) 0.0310(15) Uani 1 1 d . . 1
H9A H 0.5355 0.6176 0.4743 0.037 Uiso 1 1 calc R . 1
H9B H 0.4695 0.5726 0.5027 0.037 Uiso 1 1 calc R . 1
C10 C 0.4168(4) 0.6865(4) 0.3856(3) 0.0245(14) Uani 1 1 d . F 1
C11 C 0.3122(4) 0.7152(4) 0.2783(3) 0.0272(14) Uani 1 1 d . F 1
H11 H 0.2672 0.6777 0.2542 0.033 Uiso 1 1 calc R F 1
H11B H 0.3658 0.7061 0.2664 0.033 Uiso 1 1 calc R F 1
C12 C 0.3274(4) 0.8426(4) 0.2346(3) 0.0262(14) Uani 1 1 d . F 1
C13 C 0.2992(5) 0.9674(4) 0.1772(3) 0.0299(15) Uani 1 1 d . F 1
H13 H 0.2515 0.9781 0.1361 0.036 Uiso 1 1 calc R F 1
H13B H 0.3519 0.9520 0.1663 0.036 Uiso 1 1 calc R F 1
C14 C 0.4010(4) 1.0693(4) 0.2338(3) 0.0268(14) Uani 1 1 d . F 1
C15 C 0.4655(4) 1.1977(4) 0.2610(3) 0.0290(15) Uani 1 1 d . F 1
H15 H 0.5157 1.1706 0.2539 0.035 Uiso 1 1 calc R F 1
H15B H 0.4460 1.2385 0.2279 0.035 Uiso 1 1 calc R F 1
C16 C 0.5815(4) 1.2267(4) 0.3637(3) 0.0321(16) Uani 1 1 d . F 1
C17 C 0.3237(4) 0.6518(4) 0.4433(3) 0.0262(14) Uani 1 1 d . F 1
H17 H 0.3105 0.5984 0.4543 0.031 Uiso 1 1 calc R F 1
C18 C 0.2679(4) 0.6738(4) 0.3744(3) 0.0242(13) Uani 1 1 d . F 1
H18 H 0.2349 0.6285 0.3502 0.029 Uiso 1 1 calc R F 1
C19 C 0.1882(4) 0.8139(4) 0.2424(3) 0.0254(14) Uani 1 1 d . F 1
H19 H 0.1486 0.7789 0.2093 0.030 Uiso 1 1 calc R F 1
C20 C 0.1875(4) 0.8966(4) 0.2160(3) 0.0270(14) Uani 1 1 d . F 1
H20 H 0.1395 0.9035 0.1737 0.032 Uiso 1 1 calc R F 1
C21 C 0.2517(4) 1.0927(4) 0.2150(3) 0.0263(14) Uani 1 1 d . F 1
H21 H 0.2069 1.0990 0.1712 0.032 Uiso 1 1 calc R F 1
C22 C 0.3039(4) 1.1675(4) 0.2386(3) 0.0256(14) Uani 1 1 d . F 1
H22 H 0.2874 1.2087 0.2049 0.031 Uiso 1 1 calc R F 1
C23 C 0.4521(4) 1.2990(4) 0.3396(3) 0.0262(14) Uani 1 1 d . F 1
H23 H 0.4336 1.3363 0.3028 0.031 Uiso 1 1 calc R F 1
C24 C 0.5233(4) 1.3338(4) 0.3995(3) 0.0284(14) Uani 1 1 d . F 1
H24 H 0.5390 1.3877 0.3915 0.034 Uiso 1 1 calc R F 1
N17 N 0.5414(4) 0.8807(3) 0.3934(3) 0.0332(13) Uani 1 1 d . G 1
H17B H 0.5807 0.8711 0.3743 0.040 Uiso 1 1 calc R G 1
N18 N -0.0250(4) 1.1026(3) 0.5677(3) 0.0334(14) Uani 1 1 d . G 1
H18B H -0.0677 1.1122 0.5835 0.040 Uiso 1 1 calc R G 1
C25 C 0.4744(5) 0.9290(4) 0.3644(3) 0.0350(16) Uani 1 1 d . G 1
H25 H 0.4698 0.9513 0.3238 0.042 Uiso 1 1 calc R G 1
C26 C 0.4132(5) 0.9457(4) 0.3935(3) 0.0350(16) Uani 1 1 d . G 1
H26 H 0.3657 0.9791 0.3728 0.042 Uiso 1 1 calc R G 1
C27 C 0.4201(5) 0.9136(4) 0.4543(3) 0.0317(15) Uani 1 1 d . G 1
C28 C 0.4896(5) 0.8632(4) 0.4809(4) 0.0438(19) Uani 1 1 d . G 1
H28 H 0.4962 0.8392 0.5212 0.053 Uiso 1 1 calc R G 1
C29 C 0.5499(5) 0.8477(4) 0.4488(4) 0.0398(18) Uani 1 1 d . G 1
H29 H 0.5972 0.8131 0.4673 0.048 Uiso 1 1 calc R G 1
C30 C 0.3585(5) 0.9307(4) 0.4883(4) 0.0352(16) Uani 1 1 d . G 1
H30 H 0.3643 0.9018 0.5264 0.042 Uiso 1 1 calc R G 1
C31 C 0.2947(4) 0.9828(4) 0.4712(3) 0.0321(15) Uani 1 1 d . G 1
H31 H 0.2881 1.0118 0.4331 0.039 Uiso 1 1 calc R G 1
C32 C 0.2351(4) 0.9984(4) 0.5062(3) 0.0345(16) Uani 1 1 d . G 1
H32 H 0.2409 0.9699 0.5444 0.041 Uiso 1 1 calc R G 1
C33 C 0.1714(5) 1.0520(4) 0.4868(3) 0.0354(16) Uani 1 1 d . G 1
H33 H 0.1688 1.0806 0.4493 0.043 Uiso 1 1 calc R G 1
C34 C 0.1062(4) 1.0703(4) 0.5175(3) 0.0295(15) Uani 1 1 d . G 1
C35 C 0.0426(5) 1.1248(5) 0.4894(4) 0.0426(19) Uani 1 1 d . G 1
H35 H 0.0445 1.1517 0.4521 0.051 Uiso 1 1 calc R G 1
C36 C -0.0239(5) 1.1410(5) 0.5149(4) 0.0403(18) Uani 1 1 d . G 1
H36 H -0.0676 1.1783 0.4955 0.048 Uiso 1 1 calc R G 1
C37 C 0.0347(5) 1.0514(4) 0.5969(4) 0.0425(19) Uani 1 1 d . G 1
H37 H 0.0314 1.0264 0.6347 0.051 Uiso 1 1 calc R G 1
C38 C 0.1016(5) 1.0335(4) 0.5735(4) 0.0397(18) Uani 1 1 d . G 1
H38 H 0.1446 0.9964 0.5950 0.048 Uiso 1 1 calc R G 1
O9 O 0.6581(3) 0.6395(3) 0.3972(2) 0.0417(13) Uani 1 1 d . H 1
O10 O 0.1832(4) 0.2532(5) 0.4534(3) 0.074(2) Uani 1 1 d . I 1
O11 O 0.3397(4) 0.3592(3) 0.1673(3) 0.0492(14) Uani 1 1 d . J 1
O12 O 0.2190(4) 0.2618(4) 0.0854(3) 0.0543(15) Uani 1 1 d . K 1
O13 O 0.2987(6) 0.4748(4) 0.5095(4) 0.096(3) Uani 1 1 d . L 1
O14 O 0.8148(4) 0.1593(5) 0.3786(3) 0.084(2) Uani 1 1 d . M 1
O15 O 0.0997(3) 0.8162(3) 0.0725(2) 0.0448(13) Uani 1 1 d U N 1
O16 O 0.3321(6) 0.5084(5) 0.2106(5) 0.034(2) Uani 0.50 1 d P O 1
O17 O 0.9629(6) 0.0987(6) 0.1133(5) 0.039(2) Uani 0.50 1 d P P 1
O18 O 0.0968(6) 0.0410(7) 0.0651(5) 0.054(3) Uani 0.50 1 d P Q 1
O19 O 0.1543(6) 0.9241(6) 0.0035(5) 0.034(2) Uani 0.50 1 d P R 1
O20 O 0.9866(6) 0.8932(6) 0.1780(6) 0.054(3) Uani 0.50 1 d P S 1
O21 O 0.4926(8) 0.0114(5) 0.1132(5) 0.043(3) Uani 0.50 1 d P T 1
O22 O 0.9396(6) 0.8547(7) 0.0486(6) 0.052(3) Uani 0.50 1 d P U 1
O23 O 0.1003(8) 0.5196(9) 0.2941(6) 0.075(4) Uani 0.50 1 d P V 1
O24 O 0.9653(8) 0.7404(8) 0.1716(9) 0.085(5) Uani 0.50 1 d P W 1
O25 O 0.9245(14) 0.7588(13) 0.2328(11) 0.123(7) Uani 0.50 1 d PU . 2
O26 O 0.0692(15) 0.3211(14) 0.2385(11) 0.055(6) Uani 0.25 1 d PU . 2
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'
Br Br -0.2901 2.4595 '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
C2 N1 C1 120.2(5) . .
C2 N1 C17 111.2(5) . .
C1 N1 C17 122.2(6) . .
C2 N2 C18 113.0(5) . .
C2 N2 C3 122.7(5) . .
C18 N2 C3 124.3(5) . .
C4 N3 C3 123.1(5) . .
C4 N3 C19 112.8(5) . .
C3 N3 C19 123.9(5) . .
C4 N4 C5 119.3(5) . .
C4 N4 C20 110.4(5) . .
C5 N4 C20 122.0(5) . .
C6 N5 C21 112.7(5) . .
C6 N5 C5 121.7(5) . .
C21 N5 C5 122.6(5) . .
C6 N6 C22 112.5(5) . .
C6 N6 C7 122.4(5) . .
C22 N6 C7 122.5(5) . .
C8 N7 C7 123.1(5) . .
C8 N7 C23 112.1(5) . .
C7 N7 C23 122.1(5) . .
C8 N8 C24 112.2(5) . .
C8 N8 C9 122.0(5) . 3_676
C24 N8 C9 122.3(6) . 3_676
C10 N9 C17 112.0(5) . .
C10 N9 C9 123.5(5) . .
C17 N9 C9 123.0(5) . .
C10 N10 C11 121.8(5) . .
C10 N10 C18 111.9(5) . .
C11 N10 C18 122.7(5) . .
C12 N11 C11 121.6(5) . .
C12 N11 C19 112.4(5) . .
C11 N11 C19 123.3(5) . .
C12 N12 C20 112.9(5) . .
C12 N12 C13 122.8(5) . .
C20 N12 C13 124.3(5) . .
C14 N13 C13 121.8(5) . .
C14 N13 C21 111.8(5) . .
C13 N13 C21 122.6(5) . .
C14 N14 C22 112.3(5) . .
C14 N14 C15 120.7(5) . .
C22 N14 C15 122.7(5) . .
C16 N15 C23 112.1(5) . .
C16 N15 C15 120.7(5) . .
C23 N15 C15 122.3(5) . .
C16 N16 C1 121.2(6) . 3_676
C16 N16 C24 113.0(5) . .
C1 N16 C24 122.0(6) 3_676 .
N16 C1 N1 113.1(6) 3_676 .
N16 C1 H1A 109.0 3_676 .
N1 C1 H1A 109.0 . .
N16 C1 H1B 109.0 3_676 .
N1 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
O1 C2 N2 126.5(6) . .
O1 C2 N1 126.0(6) . .
N2 C2 N1 107.5(5) . .
N3 C3 N2 114.4(5) . .
N3 C3 H3A 108.7 . .
N2 C3 H3A 108.7 . .
N3 C3 H3B 108.7 . .
N2 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
O2 C4 N3 126.9(6) . .
O2 C4 N4 124.2(6) . .
N3 C4 N4 108.9(5) . .
N4 C5 N5 112.6(5) . .
N4 C5 H5A 109.1 . .
N5 C5 H5A 109.1 . .
N4 C5 H5B 109.1 . .
N5 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
O3 C6 N5 126.3(6) . .
O3 C6 N6 126.0(6) . .
N5 C6 N6 107.7(5) . .
N7 C7 N6 113.6(5) . .
N7 C7 H7A 108.8 . .
N6 C7 H7A 108.8 . .
N7 C7 H7B 108.8 . .
N6 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
O4 C8 N7 126.4(6) . .
O4 C8 N8 124.5(6) . .
N7 C8 N8 109.1(5) . .
N9 C9 N8 113.0(5) . 3_676
N9 C9 H9A 109.0 . .
N8 C9 H9A 109.0 3_676 .
N9 C9 H9B 109.0 . .
N8 C9 H9B 109.0 3_676 .
H9A C9 H9B 107.8 . .
O5 C10 N10 126.2(6) . .
O5 C10 N9 125.8(6) . .
N10 C10 N9 108.0(5) . .
N10 C11 N11 114.0(5) . .
N10 C11 H11 108.7 . .
N11 C11 H11 108.7 . .
N10 C11 H11B 108.7 . .
N11 C11 H11B 108.7 . .
H11 C11 H11B 107.6 . .
O6 C12 N11 126.8(6) . .
O6 C12 N12 125.9(6) . .
N11 C12 N12 107.3(5) . .
N12 C13 N13 114.2(5) . .
N12 C13 H13 108.7 . .
N13 C13 H13 108.7 . .
N12 C13 H13B 108.7 . .
N13 C13 H13B 108.7 . .
H13 C13 H13B 107.6 . .
O7 C14 N13 125.9(6) . .
O7 C14 N14 125.8(6) . .
N13 C14 N14 108.3(5) . .
N15 C15 N14 112.9(5) . .
N15 C15 H15 109.0 . .
N14 C15 H15 109.0 . .
N15 C15 H15B 109.0 . .
N14 C15 H15B 109.0 . .
H15 C15 H15B 107.8 . .
O8 C16 N16 127.2(6) . .
O8 C16 N15 124.8(6) . .
N16 C16 N15 108.0(6) . .
N9 C17 N1 114.2(5) . .
N9 C17 C18 104.0(5) . .
N1 C17 C18 103.3(5) . .
N9 C17 H17 111.6 . .
N1 C17 H17 111.6 . .
C18 C17 H17 111.6 . .
N2 C18 N10 115.1(5) . .
N2 C18 C17 104.1(5) . .
N10 C18 C17 103.1(5) . .
N2 C18 H18 111.3 . .
N10 C18 H18 111.3 . .
C17 C18 H18 111.3 . .
N3 C19 N11 115.3(5) . .
N3 C19 C20 103.4(5) . .
N11 C19 C20 102.5(5) . .
N3 C19 H19 111.6 . .
N11 C19 H19 111.6 . .
C20 C19 H19 111.6 . .
N12 C20 N4 115.2(5) . .
N12 C20 C19 103.5(5) . .
N4 C20 C19 103.0(5) . .
N12 C20 H20 111.5 . .
N4 C20 H20 111.5 . .
C19 C20 H20 111.5 . .
N5 C21 N13 113.5(5) . .
N5 C21 C22 103.3(5) . .
N13 C21 C22 103.9(5) . .
N5 C21 H21 111.9 . .
N13 C21 H21 111.9 . .
C22 C21 H21 111.9 . .
N6 C22 N14 114.1(5) . .
N6 C22 C21 103.6(5) . .
N14 C22 C21 103.2(5) . .
N6 C22 H22 111.8 . .
N14 C22 H22 111.8 . .
C21 C22 H22 111.8 . .
N15 C23 N7 114.1(5) . .
N15 C23 C24 103.6(5) . .
N7 C23 C24 103.3(5) . .
N15 C23 H23 111.8 . .
N7 C23 H23 111.8 . .
C24 C23 H23 111.8 . .
N8 C24 N16 113.9(5) . .
N8 C24 C23 103.1(5) . .
N16 C24 C23 102.9(5) . .
N8 C24 H24 112.1 . .
N16 C24 H24 112.1 . .
C23 C24 H24 112.1 . .
C29 N17 C25 122.4(6) . .
C29 N17 H17B 118.8 . .
C25 N17 H17B 118.8 . .
C37 N18 C36 123.1(6) . .
C37 N18 H18B 118.5 . .
C36 N18 H18B 118.5 . .
N17 C25 C26 119.8(6) . .
N17 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C26 C27 120.6(7) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 116.6(6) . .
C28 C27 C30 120.3(6) . .
C26 C27 C30 123.1(6) . .
C27 C28 C29 120.4(7) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
N17 C29 C28 120.1(7) . .
N17 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C31 C30 C27 126.0(7) . .
C31 C30 H30 117.0 . .
C27 C30 H30 117.0 . .
C30 C31 C32 124.5(7) . .
C30 C31 H31 117.8 . .
C32 C31 H31 117.8 . .
C33 C32 C31 122.3(7) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C34 126.6(7) . .
C32 C33 H33 116.7 . .
C34 C33 H33 116.7 . .
C35 C34 C38 117.3(6) . .
C35 C34 C33 119.0(6) . .
C38 C34 C33 123.6(7) . .
C34 C35 C36 121.0(7) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
N18 C36 C35 118.4(7) . .
N18 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
N18 C37 C38 120.6(7) . .
N18 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C37 C38 C34 119.6(7) . .
C37 C38 H38 120.2 . .
C34 C38 H38 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.219(8) .
O2 C4 1.227(7) .
O3 C6 1.224(7) .
O4 C8 1.236(7) .
O5 C10 1.222(7) .
O6 C12 1.215(8) .
O7 C14 1.228(8) .
O8 C16 1.226(8) .
N1 C2 1.388(8) .
N1 C1 1.446(8) .
N1 C17 1.460(8) .
N2 C2 1.369(8) .
N2 C18 1.431(8) .
N2 C3 1.440(8) .
N3 C4 1.356(8) .
N3 C3 1.435(8) .
N3 C19 1.440(8) .
N4 C4 1.384(8) .
N4 C5 1.442(8) .
N4 C20 1.469(8) .
N5 C6 1.368(8) .
N5 C21 1.443(8) .
N5 C5 1.454(8) .
N6 C6 1.374(8) .
N6 C22 1.441(8) .
N6 C7 1.446(8) .
N7 C8 1.353(8) .
N7 C7 1.445(8) .
N7 C23 1.455(8) .
N8 C8 1.370(8) .
N8 C24 1.445(8) .
N8 C9 1.453(8) 3_676
N9 C10 1.373(8) .
N9 C17 1.438(8) .
N9 C9 1.444(8) .
N10 C10 1.367(8) .
N10 C11 1.439(8) .
N10 C18 1.451(8) .
N11 C12 1.372(8) .
N11 C11 1.443(8) .
N11 C19 1.459(8) .
N12 C12 1.381(8) .
N12 C20 1.435(8) .
N12 C13 1.439(8) .
N13 C14 1.369(9) .
N13 C13 1.440(8) .
N13 C21 1.450(8) .
N14 C14 1.374(8) .
N14 C22 1.443(8) .
N14 C15 1.447(8) .
N15 C16 1.386(8) .
N15 C23 1.435(8) .
N15 C15 1.445(8) .
N16 C16 1.351(9) .
N16 C1 1.442(9) 3_676
N16 C24 1.446(9) .
C1 N16 1.441(9) 3_676
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 N8 1.453(8) 3_676
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 H11 0.9900 .
C11 H11B 0.9900 .
C13 H13 0.9900 .
C13 H13B 0.9900 .
C15 H15 0.9900 .
C15 H15B 0.9900 .
C17 C18 1.531(9) .
C17 H17 1.0000 .
C18 H18 1.0000 .
C19 C20 1.550(9) .
C19 H19 1.0000 .
C20 H20 1.0000 .
C21 C22 1.543(9) .
C21 H21 1.0000 .
C22 H22 1.0000 .
C23 C24 1.554(9) .
C23 H23 1.0000 .
C24 H24 1.0000 .
N17 C29 1.309(9) .
N17 C25 1.349(9) .
N17 H17B 0.8800 .
N18 C37 1.313(10) .
N18 C36 1.338(9) .
N18 H18B 0.8800 .
C25 C26 1.368(10) .
C25 H25 0.9500 .
C26 C27 1.413(10) .
C26 H26 0.9500 .
C27 C28 1.391(10) .
C27 C30 1.450(9) .
C28 C29 1.396(10) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.328(10) .
C30 H30 0.9500 .
C31 C32 1.435(9) .
C31 H31 0.9500 .
C32 C33 1.347(10) .
C32 H32 0.9500 .
C33 C34 1.453(9) .
C33 H33 0.9500 .
C34 C35 1.382(10) .
C34 C38 1.407(10) .
C35 C36 1.386(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.369(10) .
C37 H37 0.9500 .
C38 H38 0.9500 .
O25 O26 1.24(3) 2_655
O26 O25 1.24(3) 2_645
