#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113095.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_7113095
loop_
_publ_author_name
'Caldwell, Stuart T.'
'Farrugia, Louis J.'
'Hewage, Shanika Gunatilaka'
'Kryvokhyzha, Nadiya'
'Rotello, Vincent M.'
'Cooke, Graeme'
_publ_section_title
;
 Model systems for flavoenzyme activity: an investigation of the role
 functionality attached to the C(7) position of the flavin unit has on
 redox and molecular recognition properties.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1039/b900269n
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '4(C16 H19 N5 O2), C7 H8'
_chemical_formula_sum            'C71 H84 N20 O8'
_chemical_formula_weight         1345.58
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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      2.4
_audit_creation_date             2009-01-07T11:02:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.983(2)
_cell_angle_beta                 108.228(2)
_cell_angle_gamma                106.322(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3010(4)
_cell_length_b                   11.8400(5)
_cell_length_c                   16.1447(7)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1631.49(13)
_computing_cell_refinement       'SAINT integration software (2007)'
_computing_data_collection       'Bruker APEX-2 software (2007)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.321152E-1
_diffrn_orient_matrix_UB_12      -0.796841E-1
_diffrn_orient_matrix_UB_13      0.115356E-1
_diffrn_orient_matrix_UB_21      -0.337713E-1
_diffrn_orient_matrix_UB_22      0.439275E-1
_diffrn_orient_matrix_UB_23      0.468442E-1
_diffrn_orient_matrix_UB_31      -0.101905
_diffrn_orient_matrix_UB_32      -0.330896E-1
_diffrn_orient_matrix_UB_33      -0.530997E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39465
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.2218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4155
_reflns_number_total             5795
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b900269n.txt
_cod_data_source_block           cooke001
_cod_original_cell_volume        1631.48(12)
_cod_database_code               7113095
loop_
_space_group_symop_operation_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
O18 O 0.90037(15) 0.77530(12) 0.65173(9) 0.0428(3) Uani 1 1 d . . .
O19 O 0.46502(16) 0.49278(16) 0.39178(9) 0.0526(4) Uani 1 1 d . . .
N10 N 0.83156(18) 0.73397(15) 0.33539(10) 0.0364(4) Uani 1 1 d . . .
N11 N 1.01952(19) 0.85201(15) 0.53298(10) 0.0354(4) Uani 1 1 d . . .
N12 N 0.64324(19) 0.60837(17) 0.35952(11) 0.0407(4) Uani 1 1 d . . .
N13 N 0.68507(18) 0.63211(16) 0.51920(10) 0.0383(4) Uani 1 1 d . . .
H13 H 0.6477 0.605 0.5554 0.046 Uiso 1 1 calc R . .
N100 N 1.4102(2) 1.12195(16) 0.48634(12) 0.0573(5) Uani 1 1 d . . .
C10 C 1.2697(2) 1.02600(18) 0.45032(14) 0.0423(5) Uani 1 1 d . . .
C11 C 1.1735(3) 0.96795(19) 0.35052(14) 0.0435(5) Uani 1 1 d . . .
H11 H 1.2093 0.9957 0.3092 0.052 Uiso 1 1 calc R . .
C12 C 1.0316(2) 0.87381(19) 0.31147(14) 0.0417(5) Uani 1 1 d . . .
H12 H 0.9713 0.8379 0.2443 0.05 Uiso 1 1 calc R . .
C13 C 0.9744(2) 0.82993(18) 0.37022(13) 0.0370(5) Uani 1 1 d . . .
C14 C 1.0678(2) 0.88683(18) 0.47006(13) 0.0349(4) Uani 1 1 d . . .
C15 C 1.2133(2) 0.98248(18) 0.50846(13) 0.0378(5) Uani 1 1 d . . .
H15 H 1.2745 1.0183 0.5754 0.045 Uiso 1 1 calc R . .
C16 C 0.7813(2) 0.69851(19) 0.39673(13) 0.0362(5) Uani 1 1 d . . .
C17 C 0.8835(2) 0.76402(18) 0.49734(13) 0.0347(4) Uani 1 1 d . . .
C18 C 0.8281(2) 0.72689(18) 0.56504(13) 0.0359(5) Uani 1 1 d . . .
C19 C 0.5930(2) 0.5745(2) 0.42110(13) 0.0409(5) Uani 1 1 d . . .
C100 C 1.4699(3) 1.1584(2) 0.42255(16) 0.0616(7) Uani 1 1 d . . .
H10L H 1.4769 1.0838 0.3807 0.092 Uiso 1 1 calc R . .
H10M H 1.5697 1.2295 0.4608 0.092 Uiso 1 1 calc R . .
H10N H 1.4031 1.1863 0.3833 0.092 Uiso 1 1 calc R . .
C101 C 1.5121(2) 1.17220(19) 0.58625(14) 0.0485(5) Uani 1 1 d . . .
H10D H 1.4646 1.2038 0.6265 0.073 Uiso 1 1 calc R . .
H10E H 1.6039 1.2436 0.6007 0.073 Uiso 1 1 calc R . .
H10F H 1.537 1.1033 0.5994 0.073 Uiso 1 1 calc R . .
C102 C 0.7312(2) 0.66260(19) 0.23077(12) 0.0393(5) Uani 1 1 d . . .
H10J H 0.7628 0.7148 0.197 0.047 Uiso 1 1 calc R . .
H10K H 0.6274 0.6507 0.2203 0.047 Uiso 1 1 calc R . .
C103 C 0.7341(2) 0.53028(19) 0.18829(13) 0.0380(5) Uani 1 1 d . . .
H103 H 0.7036 0.4795 0.2239 0.046 Uiso 1 1 calc R . .
C104 C 0.6189(2) 0.4588(2) 0.08366(14) 0.0489(5) Uani 1 1 d . . .
H10G H 0.645 0.5082 0.0477 0.073 Uiso 1 1 calc R . .
H10H H 0.5193 0.4492 0.0799 0.073 Uiso 1 1 calc R . .
H10I H 0.6183 0.373 0.0561 0.073 Uiso 1 1 calc R . .
C105 C 0.8881(2) 0.5395(2) 0.19695(14) 0.0451(5) Uani 1 1 d . . .
H10A H 0.8838 0.4522 0.1695 0.068 Uiso 1 1 calc R . .
H10B H 0.9599 0.5835 0.2648 0.068 Uiso 1 1 calc R . .
H10C H 0.9201 0.5886 0.1622 0.068 Uiso 1 1 calc R . .
O28 O 0.74405(12) 0.81826(10) 0.06498(8) 0.0293(3) Uani 1 1 d . . .
O29 O 0.62968(12) 1.15504(10) 0.04539(8) 0.0288(3) Uani 1 1 d . . .
N20 N 1.04283(14) 0.96439(12) 0.11429(9) 0.0214(3) Uani 1 1 d . . .
N21 N 1.12572(14) 1.22689(12) 0.15189(9) 0.0215(3) Uani 1 1 d . . .
N22 N 0.87710(14) 1.19778(12) 0.10268(9) 0.0240(3) Uani 1 1 d . . .
N23 N 0.68886(14) 0.98555(12) 0.04720(9) 0.0233(3) Uani 1 1 d . . .
H23 H 0.5923 0.9356 0.0188 0.028 Uiso 1 1 calc R . .
N200 N 1.55220(14) 1.01272(12) 0.19779(10) 0.0252(3) Uani 1 1 d . . .
C20 C 1.44620(17) 1.06390(15) 0.18699(11) 0.0218(4) Uani 1 1 d . . .
C21 C 1.48779(18) 1.19757(15) 0.20719(11) 0.0246(4) Uani 1 1 d . . .
H21 H 1.5904 1.251 0.2289 0.03 Uiso 1 1 calc R . .
C22 C 1.38701(17) 1.25282(15) 0.19680(11) 0.0232(4) Uani 1 1 d . . .
H22 H 1.4205 1.3427 0.2116 0.028 Uiso 1 1 calc R . .
C23 C 1.23410(17) 1.17715(14) 0.16429(11) 0.0210(3) Uani 1 1 d . . .
C24 C 1.18956(17) 1.04392(14) 0.14331(11) 0.0206(3) Uani 1 1 d . . .
C25 C 1.29505(17) 0.98895(15) 0.15508(11) 0.0217(4) Uani 1 1 d . . .
H25 H 1.2624 0.8993 0.141 0.026 Uiso 1 1 calc R . .
C26 C 0.97805(17) 1.14802(15) 0.11780(11) 0.0221(4) Uani 1 1 d . . .
C27 C 0.94427(17) 1.01455(14) 0.10187(11) 0.0208(3) Uani 1 1 d . . .
C28 C 0.78455(17) 0.92858(15) 0.07024(11) 0.0227(4) Uani 1 1 d . . .
C29 C 0.73037(18) 1.11638(15) 0.06468(11) 0.0240(4) Uani 1 1 d . . .
C200 C 1.70883(18) 1.09721(16) 0.26264(12) 0.0298(4) Uani 1 1 d . . .
H20D H 1.7457 1.1624 0.24 0.045 Uiso 1 1 calc R . .
H20E H 1.7684 1.0456 0.2642 0.045 Uiso 1 1 calc R . .
H20F H 1.7177 1.1404 0.3273 0.045 Uiso 1 1 calc R . .
C201 C 1.50423(18) 0.87664(15) 0.17905(13) 0.0285(4) Uani 1 1 d . . .
H20A H 1.4698 0.8617 0.2266 0.043 Uiso 1 1 calc R . .
H20B H 1.5884 0.8519 0.1833 0.043 Uiso 1 1 calc R . .
H20C H 1.422 0.8245 0.1146 0.043 Uiso 1 1 calc R . .
C202 C 1.17170(18) 1.36792(14) 0.18103(12) 0.0241(4) Uani 1 1 d . . .
H20G H 1.2647 1.4143 0.2416 0.029 Uiso 1 1 calc R . .
H20H H 1.0929 1.3914 0.1941 0.029 Uiso 1 1 calc R . .
C203 C 1.19910(18) 1.41448(14) 0.10655(12) 0.0247(4) Uani 1 1 d . . .
H203 H 1.27 1.3817 0.0881 0.03 Uiso 1 1 calc R . .
C204 C 1.05574(19) 1.36477(16) 0.01620(12) 0.0296(4) Uani 1 1 d . . .
H20I H 1.0145 1.2701 -0.0152 0.044 Uiso 1 1 calc R . .
H20J H 1.0779 1.4008 -0.0277 0.044 Uiso 1 1 calc R . .
H20K H 0.9824 1.3915 0.0333 0.044 Uiso 1 1 calc R . .
C205 C 1.2741(2) 1.56191(16) 0.15360(13) 0.0362(4) Uani 1 1 d . . .
H20L H 1.2956 1.5938 0.1077 0.054 Uiso 1 1 calc R . .
H20M H 1.3679 1.5908 0.2099 0.054 Uiso 1 1 calc R . .
H20N H 1.2071 1.5959 0.1734 0.054 Uiso 1 1 calc R . .
C30 C 0.9371(3) 0.4537(2) 0.40216(19) 0.0673(8) Uani 1 1 d . . .
H30 H 0.8936 0.4202 0.3341 0.081 Uiso 1 1 calc R . .
C31 C 0.8487(3) 0.4261(2) 0.4484(2) 0.0691(8) Uani 1 1 d . . .
H31 H 0.7438 0.3763 0.4122 0.083 Uiso 1 1 calc R A 1
C32A C 0.9108(3) 0.4699(2) 0.54559(18) 0.0601(7) Uani 0.5 1 d P . 1
C33 C 0.8277(4) 0.4413(4) 0.5878(3) 0.0419(9) Uani 0.5 1 d P B 1
H33A H 0.7246 0.4244 0.548 0.063 Uiso 0.5 1 calc PR B 1
H33B H 0.8654 0.5138 0.65 0.063 Uiso 0.5 1 calc PR B 1
H33C H 0.8297 0.3639 0.5978 0.063 Uiso 0.5 1 calc PR B 1
C32B C 0.9108(3) 0.4699(2) 0.54559(18) 0.0601(7) Uani 0.5 1 d P . 2
H32B H 0.8504 0.4481 0.5773 0.072 Uiso 0.5 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 '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'
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'
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
C16 N10 C13 120.53(16) . .
C16 N10 C102 117.63(17) . .
C13 N10 C102 121.78(14) . .
C17 N11 C14 117.49(16) . .
C16 N12 C19 117.55(16) . .
C18 N13 C19 126.55(16) . .
C18 N13 H13 116.7 . .
C19 N13 H13 116.7 . .
C10 N100 C101 120.22(16) . .
C10 N100 C100 120.98(17) . .
C101 N100 C100 117.84(19) . .
N100 C10 C15 122.53(18) . .
N100 C10 C11 120.62(17) . .
C15 C10 C11 116.83(19) . .
C12 C11 C10 122.80(17) . .
C12 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C11 C12 C13 120.38(18) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
N10 C13 C12 123.51(17) . .
N10 C13 C14 118.58(16) . .
C12 C13 C14 117.91(19) . .
N11 C14 C15 117.50(16) . .
N11 C14 C13 121.75(18) . .
C15 C14 C13 120.74(16) . .
C10 C15 C14 121.32(18) . .
C10 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N12 C16 N10 117.77(16) . .
N12 C16 C17 125.49(16) . .
N10 C16 C17 116.74(18) . .
N11 C17 C16 124.87(16) . .
N11 C17 C18 118.17(16) . .
C16 C17 C18 116.95(18) . .
O18 C18 N13 122.75(16) . .
O18 C18 C17 124.39(19) . .
N13 C18 C17 112.85(16) . .
O19 C19 N12 121.14(17) . .
O19 C19 N13 118.27(16) . .
N12 C19 N13 120.59(19) . .
N100 C100 H10L 109.5 . .
N100 C100 H10M 109.5 . .
H10L C100 H10M 109.5 . .
N100 C100 H10N 109.5 . .
H10L C100 H10N 109.5 . .
H10M C100 H10N 109.5 . .
N100 C101 H10D 109.5 . .
N100 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
N100 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
N10 C102 C103 112.06(13) . .
N10 C102 H10J 109.2 . .
C103 C102 H10J 109.2 . .
N10 C102 H10K 109.2 . .
C103 C102 H10K 109.2 . .
H10J C102 H10K 107.9 . .
C105 C103 C104 110.72(15) . .
C105 C103 C102 112.91(17) . .
C104 C103 C102 108.84(14) . .
C105 C103 H103 108.1 . .
C104 C103 H103 108.1 . .
C102 C103 H103 108.1 . .
C103 C104 H10G 109.5 . .
C103 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C103 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
C103 C105 H10A 109.5 . .
C103 C105 H10B 109.5 . .
H10A C105 H10B 109.5 . .
C103 C105 H10C 109.5 . .
H10A C105 H10C 109.5 . .
H10B C105 H10C 109.5 . .
C27 N20 C24 117.73(13) . .
C26 N21 C23 120.71(12) . .
C26 N21 C202 119.58(12) . .
C23 N21 C202 119.61(12) . .
C26 N22 C29 117.95(13) . .
C28 N23 C29 125.82(13) . .
C28 N23 H23 117.1 . .
C29 N23 H23 117.1 . .
C20 N200 C201 118.42(12) . .
C20 N200 C200 119.64(13) . .
C201 N200 C200 117.01(12) . .
N200 C20 C25 122.49(14) . .
N200 C20 C21 120.77(13) . .
C25 C20 C21 116.73(14) . .
C22 C21 C20 123.08(14) . .
C22 C21 H21 118.5 . .
C20 C21 H21 118.5 . .
C21 C22 C23 120.28(14) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
N21 C23 C22 123.28(13) . .
N21 C23 C24 118.89(13) . .
C22 C23 C24 117.83(13) . .
N20 C24 C25 117.56(13) . .
N20 C24 C23 121.31(13) . .
C25 C24 C23 121.08(14) . .
C20 C25 C24 120.99(14) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
N22 C26 N21 118.99(13) . .
N22 C26 C27 124.71(14) . .
N21 C26 C27 116.29(13) . .
N20 C27 C26 124.90(14) . .
N20 C27 C28 118.00(13) . .
C26 C27 C28 117.09(13) . .
O28 C28 N23 123.58(14) . .
O28 C28 C27 123.40(14) . .
N23 C28 C27 113.02(13) . .
O29 C29 N22 121.54(14) . .
O29 C29 N23 117.91(14) . .
N22 C29 N23 120.54(13) . .
N200 C200 H20D 109.5 . .
N200 C200 H20E 109.5 . .
H20D C200 H20E 109.5 . .
N200 C200 H20F 109.5 . .
H20D C200 H20F 109.5 . .
H20E C200 H20F 109.5 . .
N200 C201 H20A 109.5 . .
N200 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
N200 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
N21 C202 C203 114.24(12) . .
N21 C202 H20G 108.7 . .
C203 C202 H20G 108.7 . .
N21 C202 H20H 108.7 . .
C203 C202 H20H 108.7 . .
H20G C202 H20H 107.6 . .
C204 C203 C205 111.42(13) . .
C204 C203 C202 112.46(13) . .
C205 C203 C202 108.07(13) . .
C204 C203 H203 108.3 . .
C205 C203 H203 108.3 . .
C202 C203 H203 108.3 . .
C203 C204 H20I 109.5 . .
C203 C204 H20J 109.5 . .
H20I C204 H20J 109.5 . .
C203 C204 H20K 109.5 . .
H20I C204 H20K 109.5 . .
H20J C204 H20K 109.5 . .
C203 C205 H20L 109.5 . .
C203 C205 H20M 109.5 . .
H20L C205 H20M 109.5 . .
C203 C205 H20N 109.5 . .
H20L C205 H20N 109.5 . .
H20M C205 H20N 109.5 . .
C31 C30 C32B 120.3(2) . 2_766
C31 C30 C32A 120.3(2) . 2_766
C32B C30 C32A 0.0(3) 2_766 2_766
C31 C30 H30 119.9 . .
C32B C30 H30 119.9 2_766 .
C32A C30 H30 119.9 2_766 .
C32A C31 C30 120.3(2) . .
C32A C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C33 C32A C31 119.8(3) . .
C33 C32A C30 120.8(3) . 2_766
C31 C32A C30 119.4(3) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O18 C18 1.217(2) .
O19 C19 1.234(2) .
N10 C16 1.366(2) .
N10 C13 1.394(2) .
N10 C102 1.489(2) .
N11 C17 1.306(2) .
N11 C14 1.376(2) .
N12 C16 1.327(2) .
N12 C19 1.362(2) .
N13 C18 1.372(2) .
N13 C19 1.392(2) .
N13 H13 0.88 .
N100 C10 1.373(3) .
N100 C101 1.445(3) .
N100 C100 1.460(2) .
C10 C15 1.393(2) .
C10 C11 1.422(3) .
C11 C12 1.369(3) .
C11 H11 0.95 .
C12 C13 1.408(2) .
C12 H12 0.95 .
C13 C14 1.417(3) .
C14 C15 1.403(3) .
C15 H15 0.95 .
C16 C17 1.443(3) .
C17 C18 1.497(2) .
C100 H10L 0.98 .
C100 H10M 0.98 .
C100 H10N 0.98 .
C101 H10D 0.98 .
C101 H10E 0.98 .
C101 H10F 0.98 .
C102 C103 1.529(2) .
C102 H10J 0.99 .
C102 H10K 0.99 .
C103 C105 1.518(2) .
C103 C104 1.524(3) .
C103 H103 1 .
C104 H10G 0.98 .
C104 H10H 0.98 .
C104 H10I 0.98 .
C105 H10A 0.98 .
C105 H10B 0.98 .
C105 H10C 0.98 .
O28 C28 1.2224(18) .
O29 C29 1.2371(18) .
N20 C27 1.3057(19) .
N20 C24 1.3747(19) .
N21 C26 1.3663(19) .
N21 C23 1.3899(19) .
N21 C202 1.4802(19) .
N22 C26 1.3257(19) .
N22 C29 1.359(2) .
N23 C28 1.3623(19) .
N23 C29 1.3996(19) .
N23 H23 0.88 .
N200 C20 1.3800(19) .
N200 C201 1.4512(19) .
N200 C200 1.457(2) .
C20 C25 1.390(2) .
C20 C21 1.423(2) .
C21 C22 1.368(2) .
C21 H21 0.95 .
C22 C23 1.405(2) .
C22 H22 0.95 .
C23 C24 1.413(2) .
C24 C25 1.408(2) .
C25 H25 0.95 .
C26 C27 1.443(2) .
C27 C28 1.494(2) .
C200 H20D 0.98 .
C200 H20E 0.98 .
C200 H20F 0.98 .
C201 H20A 0.98 .
C201 H20B 0.98 .
C201 H20C 0.98 .
C202 C203 1.530(2) .
C202 H20G 0.99 .
C202 H20H 0.99 .
C203 C204 1.522(2) .
C203 C205 1.524(2) .
C203 H203 1 .
C204 H20I 0.98 .
C204 H20J 0.98 .
C204 H20K 0.98 .
C205 H20L 0.98 .
C205 H20M 0.98 .
C205 H20N 0.98 .
C30 C31 1.375(4) .
C30 C32B 1.384(3) 2_766
C30 C32A 1.384(3) 2_766
C30 H30 0.95 .
C31 C32A 1.361(3) .
C31 H31 0.95 .
C32A C33 1.285(4) .
C32A C30 1.384(3) 2_766
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
