#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150953.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_7150953
loop_
_publ_author_name
'Maeda, Hiromitsu'
'Haketa, Yohei'
_publ_section_title
;
 Selective iodinated dipyrrolyldiketone BF2 complexes as potential
 building units for oligomeric systems
;
_journal_issue                   17
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3091
_journal_page_last               3095
_journal_paper_doi               10.1039/b806161k
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C19 H23 B F2 I2 N2 O2'
_chemical_formula_sum            'C19 H23 B F2 I2 N2 O2'
_chemical_formula_weight         614.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.164(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.022(5)
_cell_length_b                   16.416(5)
_cell_length_c                   32.819(10)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.48
_cell_volume                     8469(5)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            52127
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  0.5848
_exptl_absorpt_correction_T_min  0.3794
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.262
_refine_diff_density_min         -2.676
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         19807
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0365P)²+159.8849P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                17502
_reflns_number_total             19807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806161k.txt
_cod_data_source_block           70811maeda
_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_cell_volume        8468(5)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150953
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
B1A B 0.4020(6) 0.5742(6) 0.9060(3) 0.0198(6) Uani 1 1 d U . .
B1B B 0.6068(7) 0.7916(6) 0.3633(3) 0.0216(6) Uani 1 1 d U . .
B1C B 0.8569(6) 0.8083(6) 0.2941(3) 0.0144(5) Uani 1 1 d U . .
B1D B 0.8842(6) 0.4500(6) 0.1513(3) 0.0154(6) Uani 1 1 d U . .
C1A C 0.1557(6) 0.4014(6) 0.9576(3) 0.0256(7) Uani 1 1 d U . .
C2A C 0.1972(6) 0.3366(6) 0.9785(3) 0.0271(7) Uani 1 1 d U . .
C3A C 0.2842(6) 0.3466(6) 0.9786(3) 0.0277(7) Uani 1 1 d U . .
C4A C 0.2904(6) 0.4178(6) 0.9554(3) 0.0247(6) Uani 1 1 d U . .
C5A C 0.3606(6) 0.4596(6) 0.9443(3) 0.0219(6) Uani 1 1 d U . .
C6A C 0.4419(6) 0.4313(6) 0.9514(3) 0.0208(6) Uani 1 1 d U . .
H6A H 0.4542 0.3783 0.9626 0.025 Uiso 1 1 calc R . .
C7A C 0.5066(6) 0.4793(6) 0.9423(3) 0.0203(6) Uani 1 1 d U . .
C8A C 0.5946(6) 0.4610(6) 0.9511(3) 0.0206(6) Uani 1 1 d U . .
C9A C 0.6420(6) 0.3979(6) 0.9733(3) 0.0211(6) Uani 1 1 d U . .
C10A C 0.7278(6) 0.4144(6) 0.9719(3) 0.0216(7) Uani 1 1 d U . .
C11A C 0.7280(6) 0.4836(6) 0.9491(3) 0.0210(7) Uani 1 1 d U . .
C12A C 0.1584(6) 0.2704(6) 1.0005(3) 0.0280(8) Uani 1 1 d U . .
H12A H 0.1098 0.2935 1.0112 0.034 Uiso 1 1 calc R . .
H12B H 0.2011 0.2519 1.0247 0.034 Uiso 1 1 calc R . .
C13A C 0.1275(7) 0.1975(7) 0.9738(3) 0.0307(12) Uani 1 1 d U . .
H13A H 0.0860 0.2151 0.9495 0.046 Uiso 1 1 calc R . .
H13B H 0.1007 0.1585 0.9899 0.046 Uiso 1 1 calc R . .
H13C H 0.1759 0.1714 0.9648 0.046 Uiso 1 1 calc R . .
C14A C 0.3591(7) 0.2973(7) 1.0046(3) 0.0306(8) Uani 1 1 d U . .
H14A H 0.4085 0.3334 1.0141 0.037 Uiso 1 1 calc R . .
H14B H 0.3416 0.2730 1.0292 0.037 Uiso 1 1 calc R . .
C15A C 0.3812(7) 0.2341(7) 0.9780(4) 0.0367(13) Uani 1 1 d U . .
H15A H 0.3311 0.2005 0.9677 0.055 Uiso 1 1 calc R . .
H15B H 0.4264 0.2001 0.9939 0.055 Uiso 1 1 calc R . .
H15C H 0.4013 0.2589 0.9545 0.055 Uiso 1 1 calc R . .
C16A C 0.6121(6) 0.3258(6) 0.9936(3) 0.0220(8) Uani 1 1 d U . .
H16A H 0.5610 0.3409 1.0047 0.026 Uiso 1 1 calc R . .
H16B H 0.6569 0.3088 1.0172 0.026 Uiso 1 1 calc R . .
C17A C 0.5902(6) 0.2540(6) 0.9634(3) 0.0254(12) Uani 1 1 d U . .
H17A H 0.5435 0.2695 0.9408 0.038 Uiso 1 1 calc R . .
H17B H 0.5730 0.2070 0.9783 0.038 Uiso 1 1 calc R . .
H17C H 0.6403 0.2395 0.9519 0.038 Uiso 1 1 calc R . .
C18A C 0.8046(6) 0.3682(6) 0.9926(3) 0.0226(8) Uani 1 1 d U . .
H18A H 0.7936 0.3457 1.0191 0.027 Uiso 1 1 calc R . .
H18B H 0.8528 0.4067 0.9995 0.027 Uiso 1 1 calc R . .
C19A C 0.8310(6) 0.2989(6) 0.9673(3) 0.0256(12) Uani 1 1 d U . .
H19A H 0.7852 0.2585 0.9617 0.038 Uiso 1 1 calc R . .
H19B H 0.8826 0.2732 0.9829 0.038 Uiso 1 1 calc R . .
H19C H 0.8422 0.3202 0.9410 0.038 Uiso 1 1 calc R . .
C1B C 0.3623(6) 0.6261(6) 0.4186(3) 0.0214(7) Uani 1 1 d U . .
C2B C 0.3936(6) 0.5464(6) 0.4240(3) 0.0222(7) Uani 1 1 d U . .
C3B C 0.4760(6) 0.5491(6) 0.4160(3) 0.0217(6) Uani 1 1 d U . .
C4B C 0.4908(6) 0.6290(6) 0.4055(3) 0.0212(6) Uani 1 1 d U . .
C5B C 0.5605(6) 0.6685(6) 0.3936(3) 0.0213(6) Uani 1 1 d U . .
C6B C 0.6410(6) 0.6368(6) 0.3974(3) 0.0212(6) Uani 1 1 d U . .
H6B H 0.6511 0.5812 0.4047 0.025 Uiso 1 1 calc R . .
C7B C 0.7076(6) 0.6858(6) 0.3905(3) 0.0210(6) Uani 1 1 d U . .
C8B C 0.7949(6) 0.6648(6) 0.4005(3) 0.0214(6) Uani 1 1 d U . .
C9B C 0.8419(6) 0.6019(6) 0.4209(3) 0.0222(6) Uani 1 1 d U . .
C10B C 0.9277(6) 0.6235(6) 0.4262(3) 0.0224(7) Uani 1 1 d U . .
C11B C 0.9295(6) 0.6997(6) 0.4089(3) 0.0217(7) Uani 1 1 d U . .
C12B C 0.3455(6) 0.4771(6) 0.4365(3) 0.0233(8) Uani 1 1 d U . .
H12C H 0.3678 0.4257 0.4270 0.028 Uiso 1 1 calc R . .
H12D H 0.2850 0.4820 0.4228 0.028 Uiso 1 1 calc R . .
C13B C 0.3521(6) 0.4740(6) 0.4832(3) 0.0275(12) Uani 1 1 d U . .
H13D H 0.4120 0.4690 0.4968 0.041 Uiso 1 1 calc R . .
H13E H 0.3202 0.4270 0.4904 0.041 Uiso 1 1 calc R . .
H13F H 0.3284 0.5241 0.4925 0.041 Uiso 1 1 calc R . .
C14B C 0.5313(6) 0.4766(6) 0.4155(3) 0.0222(8) Uani 1 1 d U . .
H14C H 0.5071 0.4304 0.4287 0.027 Uiso 1 1 calc R . .
H14D H 0.5883 0.4885 0.4323 0.027 Uiso 1 1 calc R . .
C15B C 0.5411(6) 0.4515(6) 0.3722(3) 0.0234(12) Uani 1 1 d U . .
H15D H 0.4854 0.4358 0.3559 0.035 Uiso 1 1 calc R . .
H15E H 0.5802 0.4052 0.3740 0.035 Uiso 1 1 calc R . .
H15F H 0.5638 0.4974 0.3586 0.035 Uiso 1 1 calc R . .
C16B C 0.8085(6) 0.5227(6) 0.4344(3) 0.0234(8) Uani 1 1 d U . .
H16C H 0.8527 0.4975 0.4560 0.028 Uiso 1 1 calc R . .
H16D H 0.7583 0.5340 0.4471 0.028 Uiso 1 1 calc R . .
C17B C 0.7834(6) 0.4634(6) 0.3993(3) 0.0271(12) Uani 1 1 d U . .
H17D H 0.7377 0.4869 0.3784 0.041 Uiso 1 1 calc R . .
H17E H 0.7634 0.4127 0.4099 0.041 Uiso 1 1 calc R . .
H17F H 0.8327 0.4518 0.3866 0.041 Uiso 1 1 calc R . .
C18B C 1.0031(6) 0.5762(6) 0.4476(3) 0.0237(8) Uani 1 1 d U . .
H18C H 0.9875 0.5456 0.4710 0.028 Uiso 1 1 calc R . .
H18D H 1.0493 0.6145 0.4592 0.028 Uiso 1 1 calc R . .
C19B C 1.0358(6) 0.5166(6) 0.4187(3) 0.0283(12) Uani 1 1 d U . .
H19D H 0.9948 0.4722 0.4115 0.042 Uiso 1 1 calc R . .
H19E H 1.0906 0.4943 0.4327 0.042 Uiso 1 1 calc R . .
H19F H 1.0430 0.5451 0.3934 0.042 Uiso 1 1 calc R . .
C1C C 0.5915(5) 0.5994(5) 0.2743(3) 0.0154(7) Uani 1 1 d U . .
C2C C 0.6211(5) 0.5297(5) 0.2587(3) 0.0159(6) Uani 1 1 d U . .
C3C C 0.7076(5) 0.5443(5) 0.2598(3) 0.0155(6) Uani 1 1 d U . .
C4C C 0.7277(5) 0.6220(5) 0.2756(3) 0.0149(6) Uani 1 1 d U . .
C5C C 0.8007(5) 0.6708(5) 0.2818(3) 0.0142(5) Uani 1 1 d U . .
C6C C 0.8809(5) 0.6419(5) 0.2792(3) 0.0139(6) Uani 1 1 d U . .
H6C H 0.8885 0.5864 0.2727 0.017 Uiso 1 1 calc R . .
C7C C 0.9487(5) 0.6939(5) 0.2862(3) 0.0139(5) Uani 1 1 d U . .
C8C C 1.0335(5) 0.6715(5) 0.2856(3) 0.0136(5) Uani 1 1 d U . .
C9C C 1.0736(5) 0.5992(5) 0.2780(3) 0.0136(6) Uani 1 1 d U . .
C10C C 1.1615(5) 0.6135(5) 0.2840(3) 0.0135(6) Uani 1 1 d U . .
C11C C 1.1719(5) 0.6945(5) 0.2953(3) 0.0133(6) Uani 1 1 d U . .
C12C C 0.5702(5) 0.4576(5) 0.2412(3) 0.0167(7) Uani 1 1 d U . .
H12E H 0.5819 0.4462 0.2132 0.020 Uiso 1 1 calc R . .
H12F H 0.5091 0.4712 0.2379 0.020 Uiso 1 1 calc R . .
C13C C 0.5880(5) 0.3806(5) 0.2675(3) 0.0188(11) Uani 1 1 d U . .
H13G H 0.6479 0.3653 0.2701 0.028 Uiso 1 1 calc R . .
H13H H 0.5518 0.3362 0.2541 0.028 Uiso 1 1 calc R . .
H13I H 0.5757 0.3908 0.2952 0.028 Uiso 1 1 calc R . .
C14C C 0.7670(5) 0.4849(5) 0.2453(3) 0.0162(7) Uani 1 1 d U . .
H14E H 0.8078 0.5153 0.2319 0.019 Uiso 1 1 calc R . .
H14F H 0.7338 0.4484 0.2242 0.019 Uiso 1 1 calc R . .
C15C C 0.8159(5) 0.4340(5) 0.2805(3) 0.0183(11) Uani 1 1 d U . .
H15G H 0.8470 0.4699 0.3020 0.027 Uiso 1 1 calc R . .
H15H H 0.8562 0.3988 0.2698 0.027 Uiso 1 1 calc R . .
H15I H 0.7760 0.4003 0.2923 0.027 Uiso 1 1 calc R . .
C16C C 1.0353(5) 0.5171(5) 0.2649(3) 0.0145(7) Uani 1 1 d U . .
H16E H 1.0669 0.4920 0.2450 0.017 Uiso 1 1 calc R . .
H16F H 0.9755 0.5245 0.2506 0.017 Uiso 1 1 calc R . .
C17C C 1.0381(5) 0.4597(5) 0.3022(3) 0.0180(11) Uani 1 1 d U . .
H17G H 1.0972 0.4526 0.3166 0.027 Uiso 1 1 calc R . .
H17H H 1.0142 0.4067 0.2924 0.027 Uiso 1 1 calc R . .
H17I H 1.0047 0.4832 0.3213 0.027 Uiso 1 1 calc R . .
C18C C 1.2305(5) 0.5555(5) 0.2805(3) 0.0139(7) Uani 1 1 d U . .
H18E H 1.2711 0.5823 0.2656 0.017 Uiso 1 1 calc R . .
H18F H 1.2059 0.5081 0.2638 0.017 Uiso 1 1 calc R . .
C19C C 1.2784(5) 0.5255(5) 0.3221(3) 0.0164(11) Uani 1 1 d U . .
H19G H 1.3037 0.5720 0.3388 0.025 Uiso 1 1 calc R . .
H19H H 1.3235 0.4880 0.3179 0.025 Uiso 1 1 calc R . .
H19I H 1.2390 0.4971 0.3367 0.025 Uiso 1 1 calc R . .
C1D C 0.6264(5) 0.6527(5) 0.1610(3) 0.0142(6) Uani 1 1 d U . .
C2D C 0.6623(5) 0.7291(5) 0.1663(3) 0.0144(6) Uani 1 1 d U . .
C3D C 0.7492(5) 0.7191(5) 0.1670(3) 0.0145(6) Uani 1 1 d U . .
C4D C 0.7625(5) 0.6354(5) 0.1612(3) 0.0145(5) Uani 1 1 d U . .
C5D C 0.8355(5) 0.5887(5) 0.1597(3) 0.0144(5) Uani 1 1 d U . .
C6D C 0.9168(5) 0.6177(5) 0.1630(3) 0.0143(6) Uani 1 1 d U . .
H6D H 0.9275 0.6746 0.1653 0.017 Uiso 1 1 calc R . .
C7D C 0.9833(5) 0.5640(5) 0.1629(3) 0.0146(5) Uani 1 1 d U . .
C8D C 1.0704(5) 0.5852(5) 0.1691(3) 0.0146(5) Uani 1 1 d U . .
C9D C 1.1141(5) 0.6591(5) 0.1749(3) 0.0153(6) Uani 1 1 d U . .
C10D C 1.2008(5) 0.6421(5) 0.1793(3) 0.0153(6) Uani 1 1 d U . .
C11D C 1.2069(5) 0.5582(5) 0.1759(3) 0.0147(6) Uani 1 1 d U . .
C12D C 0.6177(5) 0.8069(5) 0.1707(3) 0.0148(7) Uani 1 1 d U . .
H12G H 0.5574 0.8013 0.1569 0.018 Uiso 1 1 calc R . .
H12H H 0.6433 0.8504 0.1562 0.018 Uiso 1 1 calc R . .
C13D C 0.6212(5) 0.8331(5) 0.2154(3) 0.0161(11) Uani 1 1 d U . .
H13J H 0.5923 0.7924 0.2295 0.024 Uiso 1 1 calc R . .
H13K H 0.5929 0.8859 0.2158 0.024 Uiso 1 1 calc R . .
H13L H 0.6807 0.8379 0.2296 0.024 Uiso 1 1 calc R . .
C14D C 0.8103(5) 0.7885(5) 0.1692(3) 0.0147(7) Uani 1 1 d U . .
H14G H 0.8665 0.7720 0.1854 0.018 Uiso 1 1 calc R . .
H14H H 0.7896 0.8353 0.1835 0.018 Uiso 1 1 calc R . .
C15D C 0.8191(5) 0.8134(5) 0.1256(3) 0.0161(11) Uani 1 1 d U . .
H15J H 0.8391 0.7668 0.1115 0.024 Uiso 1 1 calc R . .
H15K H 0.8602 0.8581 0.1272 0.024 Uiso 1 1 calc R . .
H15L H 0.7637 0.8314 0.1100 0.024 Uiso 1 1 calc R . .
C16D C 1.0797(5) 0.7426(5) 0.1764(3) 0.0163(7) Uani 1 1 d U . .
H16G H 1.1254 0.7787 0.1909 0.020 Uiso 1 1 calc R . .
H16H H 1.0339 0.7417 0.1928 0.020 Uiso 1 1 calc R . .
C17D C 1.0439(5) 0.7783(5) 0.1332(3) 0.0193(11) Uani 1 1 d U . .
H17J H 1.0879 0.7769 0.1163 0.029 Uiso 1 1 calc R . .
H17K H 1.0262 0.8348 0.1362 0.029 Uiso 1 1 calc R . .
H17L H 0.9948 0.7461 0.1198 0.029 Uiso 1 1 calc R . .
C18D C 1.2736(5) 0.7002(5) 0.1858(3) 0.0163(7) Uani 1 1 d U . .
H18G H 1.3257 0.6712 0.1995 0.020 Uiso 1 1 calc R . .
H18H H 1.2624 0.7442 0.2046 0.020 Uiso 1 1 calc R . .
C19D C 1.2889(5) 0.7377(5) 0.1454(3) 0.0193(11) Uani 1 1 d U . .
H19J H 1.2978 0.6943 0.1262 0.029 Uiso 1 1 calc R . .
H19K H 1.3395 0.7726 0.1513 0.029 Uiso 1 1 calc R . .
H19L H 1.2394 0.7704 0.1329 0.029 Uiso 1 1 calc R . .
F1A F 0.3921(3) 0.6564(3) 0.91188(15) 0.0187(8) Uani 1 1 d U . .
F2A F 0.3860(3) 0.5559(3) 0.86447(15) 0.0187(8) Uani 1 1 d U . .
F1B F 0.6031(3) 0.8696(3) 0.37674(17) 0.0230(8) Uani 1 1 d U . .
F2B F 0.5861(3) 0.7909(3) 0.32032(16) 0.0218(8) Uani 1 1 d U . .
F1C F 0.8390(3) 0.8638(3) 0.26326(15) 0.0157(8) Uani 1 1 d U . .
F2C F 0.8628(3) 0.8475(3) 0.33265(15) 0.0147(8) Uani 1 1 d U . .
F1D F 0.8653(3) 0.4175(3) 0.11156(15) 0.0179(8) Uani 1 1 d U . .
F2D F 0.8839(3) 0.3917(3) 0.18052(16) 0.0187(8) Uani 1 1 d U . .
I1A I 0.02954(3) 0.43010(4) 0.948733(17) 0.02026(13) Uani 1 1 d U . .
I2A I 0.82941(3) 0.54303(4) 0.932186(18) 0.02445(14) Uani 1 1 d U . .
I1B I 0.24356(4) 0.66817(4) 0.42238(2) 0.02563(14) Uani 1 1 d U . .
I2B I 1.02978(3) 0.77738(4) 0.407737(19) 0.02244(13) Uani 1 1 d U . .
I1C I 0.46952(3) 0.62404(4) 0.282050(17) 0.01775(12) Uani 1 1 d U . .
I2C I 1.28252(3) 0.76037(3) 0.308326(18) 0.01631(12) Uani 1 1 d U . .
I1D I 0.50220(3) 0.62114(3) 0.158059(17) 0.01644(12) Uani 1 1 d U . .
I2D I 1.31354(3) 0.48849(3) 0.180295(17) 0.01499(11) Uani 1 1 d U . .
N1A N 0.2122(5) 0.4483(5) 0.9436(3) 0.0247(7) Uani 1 1 d U . .
H1A H 0.1997 0.4928 0.9287 0.030 Uiso 1 1 calc R . .
N2A N 0.6480(5) 0.5121(5) 0.9365(2) 0.0207(7) Uani 1 1 d U . .
H2A H 0.6334 0.5561 0.9215 0.025 Uiso 1 1 calc R . .
N1B N 0.4210(5) 0.6738(5) 0.4070(2) 0.0209(7) Uani 1 1 d U . .
H1B H 0.4151 0.7261 0.4012 0.025 Uiso 1 1 calc R . .
N2B N 0.8505(5) 0.7242(5) 0.3934(2) 0.0213(7) Uani 1 1 d U . .
H2B H 0.8362 0.7709 0.3807 0.026 Uiso 1 1 calc R . .
N1C N 0.6537(4) 0.6540(4) 0.2839(2) 0.0151(6) Uani 1 1 d U . .
H1C H 0.6482 0.7029 0.2940 0.018 Uiso 1 1 calc R . .
N2C N 1.0964(4) 0.7289(4) 0.2957(2) 0.0135(6) Uani 1 1 d U . .
H2C H 1.0883 0.7803 0.3016 0.016 Uiso 1 1 calc R . .
N1D N 0.6872(4) 0.5979(4) 0.1585(2) 0.0144(6) Uani 1 1 d U . .
H1D H 0.6790 0.5450 0.1555 0.017 Uiso 1 1 calc R . .
N2D N 1.1287(4) 0.5247(4) 0.1701(2) 0.0144(6) Uani 1 1 d U . .
H2D H 1.1173 0.4723 0.1674 0.017 Uiso 1 1 calc R . .
O1A O 0.3412(4) 0.5302(4) 0.92599(19) 0.0205(6) Uani 1 1 d U . .
O2A O 0.4889(4) 0.5519(4) 0.92482(19) 0.0198(6) Uani 1 1 d U . .
O1B O 0.5448(4) 0.7437(4) 0.3802(2) 0.0215(6) Uani 1 1 d U . .
O2B O 0.6918(4) 0.7601(4) 0.3761(2) 0.0213(6) Uani 1 1 d U . .
O1C O 0.7894(3) 0.7471(3) 0.29082(18) 0.0143(6) Uani 1 1 d U . .
O2C O 0.9400(3) 0.7716(3) 0.29349(18) 0.0146(6) Uani 1 1 d U . .
O1D O 0.8191(3) 0.5107(3) 0.15430(18) 0.0146(6) Uani 1 1 d U . .
O2D O 0.9693(3) 0.4862(4) 0.15750(18) 0.0151(6) Uani 1 1 d U . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
F2A B1A F1A 110.4(8) . . ?
F2A B1A O2A 110.3(7) . . ?
F1A B1A O2A 108.3(8) . . ?
F2A B1A O1A 108.9(8) . . ?
F1A B1A O1A 108.4(7) . . ?
O2A B1A O1A 110.5(7) . . ?
F1B B1B F2B 108.8(8) . . ?
F1B B1B O2B 110.0(8) . . ?
F2B B1B O2B 108.6(8) . . ?
F1B B1B O1B 108.1(8) . . ?
F2B B1B O1B 109.6(8) . . ?
O2B B1B O1B 111.7(8) . . ?
F1C B1C F2C 109.4(7) . . ?
F1C B1C O1C 111.1(7) . . ?
F2C B1C O1C 107.6(7) . . ?
F1C B1C O2C 109.1(7) . . ?
F2C B1C O2C 107.4(7) . . ?
O1C B1C O2C 112.1(7) . . ?
F2D B1D F1D 111.4(7) . . ?
F2D B1D O1D 109.5(7) . . ?
F1D B1D O1D 107.4(7) . . ?
F2D B1D O2D 108.5(7) . . ?
F1D B1D O2D 108.4(7) . . ?
O1D B1D O2D 111.7(7) . . ?
N1A C1A C2A 108.9(8) . . ?
N1A C1A I1A 122.4(7) . . ?
C2A C1A I1A 128.7(7) . . ?
C1A C2A C3A 107.3(9) . . ?
C1A C2A C12A 126.6(9) . . ?
C3A C2A C12A 125.9(9) . . ?
C2A C3A C4A 105.6(9) . . ?
C2A C3A C14A 126.9(9) . . ?
C4A C3A C14A 126.8(9) . . ?
N1A C4A C3A 107.9(8) . . ?
N1A C4A C5A 119.2(9) . . ?
C3A C4A C5A 132.9(9) . . ?
O1A C5A C6A 120.8(8) . . ?
O1A C5A C4A 114.4(8) . . ?
C6A C5A C4A 124.7(9) . . ?
C5A C6A C7A 120.2(9) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
O2A C7A C6A 119.9(8) . . ?
O2A C7A C8A 113.5(8) . . ?
C6A C7A C8A 126.6(9) . . ?
N2A C8A C9A 109.1(8) . . ?
N2A C8A C7A 118.1(8) . . ?
C9A C8A C7A 132.8(9) . . ?
C8A C9A C10A 105.8(8) . . ?
C8A C9A C16A 129.3(8) . . ?
C10A C9A C16A 124.8(8) . . ?
C11A C10A C9A 106.6(8) . . ?
C11A C10A C18A 125.8(9) . . ?
C9A C10A C18A 127.6(9) . . ?
N2A C11A C10A 110.7(8) . . ?
N2A C11A I2A 120.3(7) . . ?
C10A C11A I2A 129.0(7) . . ?
C2A C12A C13A 114.5(9) . . ?
C2A C12A H12A 108.6 . . ?
C13A C12A H12A 108.6 . . ?
C2A C12A H12B 108.6 . . ?
C13A C12A H12B 108.6 . . ?
H12A C12A H12B 107.6 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15A C14A C3A 107.2(9) . . ?
C15A C14A H14A 110.3 . . ?
C3A C14A H14A 110.3 . . ?
C15A C14A H14B 110.3 . . ?
C3A C14A H14B 110.3 . . ?
H14A C14A H14B 108.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C9A C16A C17A 112.2(8) . . ?
C9A C16A H16A 109.2 . . ?
C17A C16A H16A 109.2 . . ?
C9A C16A H16B 109.2 . . ?
C17A C16A H16B 109.2 . . ?
H16A C16A H16B 107.9 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C10A C18A C19A 115.1(8) . . ?
C10A C18A H18A 108.5 . . ?
C19A C18A H18A 108.5 . . ?
C10A C18A H18B 108.5 . . ?
C19A C18A H18B 108.5 . . ?
H18A C18A H18B 107.5 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N1B C1B C2B 109.3(8) . . ?
N1B C1B I1B 122.2(7) . . ?
C2B C1B I1B 128.3(7) . . ?
C3B C2B C1B 105.9(8) . . ?
C3B C2B C12B 129.8(9) . . ?
C1B C2B C12B 124.3(8) . . ?
C4B C3B C2B 106.8(8) . . ?
C4B C3B C14B 128.6(8) . . ?
C2B C3B C14B 124.3(8) . . ?
N1B C4B C3B 109.0(8) . . ?
N1B C4B C5B 117.7(8) . . ?
C3B C4B C5B 133.3(9) . . ?
O1B C5B C6B 120.0(8) . . ?
O1B C5B C4B 114.4(8) . . ?
C6B C5B C4B 125.5(9) . . ?
C5B C6B C7B 120.2(9) . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B H6B 119.9 . . ?
O2B C7B C6B 119.7(8) . . ?
O2B C7B C8B 114.9(8) . . ?
C6B C7B C8B 125.2(9) . . ?
N2B C8B C9B 107.7(8) . . ?
N2B C8B C7B 115.6(8) . . ?
C9B C8B C7B 136.1(9) . . ?
C8B C9B C10B 107.7(8) . . ?
C8B C9B C16B 126.9(8) . . ?
C10B C9B C16B 125.4(9) . . ?
C11B C10B C9B 106.1(8) . . ?
C11B C10B C18B 126.0(8) . . ?
C9B C10B C18B 127.9(9) . . ?
N2B C11B C10B 109.7(8) . . ?
N2B C11B I2B 119.6(7) . . ?
C10B C11B I2B 130.5(7) . . ?
C2B C12B C13B 111.6(8) . . ?
C2B C12B H12C 109.3 . . ?
C13B C12B H12C 109.3 . . ?
C2B C12B H12D 109.3 . . ?
C13B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C3B C14B C15B 113.4(8) . . ?
C3B C14B H14C 108.9 . . ?
C15B C14B H14C 108.9 . . ?
C3B C14B H14D 108.9 . . ?
C15B C14B H14D 108.9 . . ?
H14C C14B H14D 107.7 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C9B 112.9(8) . . ?
C17B C16B H16C 109.0 . . ?
C9B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C9B C16B H16D 109.0 . . ?
H16C C16B H16D 107.8 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C10B C18B C19B 112.6(8) . . ?
C10B C18B H18C 109.1 . . ?
C19B C18B H18C 109.1 . . ?
C10B C18B H18D 109.1 . . ?
C19B C18B H18D 109.1 . . ?
H18C C18B H18D 107.8 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N1C C1C C2C 110.6(7) . . ?
N1C C1C I1C 121.5(6) . . ?
C2C C1C I1C 127.8(6) . . ?
C1C C2C C3C 104.9(7) . . ?
C1C C2C C12C 127.1(7) . . ?
C3C C2C C12C 127.8(8) . . ?
C4C C3C C2C 109.0(7) . . ?
C4C C3C C14C 126.7(7) . . ?
C2C C3C C14C 124.3(8) . . ?
N1C C4C C3C 106.1(7) . . ?
N1C C4C C5C 118.8(7) . . ?
C3C C4C C5C 134.9(8) . . ?
O1C C5C C6C 120.8(7) . . ?
O1C C5C C4C 115.7(7) . . ?
C6C C5C C4C 123.5(8) . . ?
C7C C6C C5C 119.5(8) . . ?
C7C C6C H6C 120.3 . . ?
C5C C6C H6C 120.3 . . ?
O2C C7C C6C 121.9(7) . . ?
O2C C7C C8C 113.2(7) . . ?
C6C C7C C8C 124.9(8) . . ?
N2C C8C C9C 106.6(7) . . ?
N2C C8C C7C 118.8(7) . . ?
C9C C8C C7C 134.6(8) . . ?
C8C C9C C10C 108.5(7) . . ?
C8C C9C C16C 129.5(7) . . ?
C10C C9C C16C 122.0(7) . . ?
C11C C10C C9C 105.3(7) . . ?
C11C C10C C18C 125.9(7) . . ?
C9C C10C C18C 128.8(7) . . ?
N2C C11C C10C 110.2(7) . . ?
N2C C11C I2C 121.5(6) . . ?
C10C C11C I2C 128.2(6) . . ?
C2C C12C C13C 114.4(7) . . ?
C2C C12C H12E 108.7 . . ?
C13C C12C H12E 108.7 . . ?
C2C C12C H12F 108.7 . . ?
C13C C12C H12F 108.7 . . ?
H12E C12C H12F 107.6 . . ?
C12C C13C H13G 109.5 . . ?
C12C C13C H13H 109.5 . . ?
H13G C13C H13H 109.5 . . ?
C12C C13C H13I 109.5 . . ?
H13G C13C H13I 109.5 . . ?
H13H C13C H13I 109.5 . . ?
C3C C14C C15C 112.4(7) . . ?
C3C C14C H14E 109.1 . . ?
C15C C14C H14E 109.1 . . ?
C3C C14C H14F 109.1 . . ?
C15C C14C H14F 109.1 . . ?
H14E C14C H14F 107.9 . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C9C C16C C17C 112.0(7) . . ?
C9C C16C H16E 109.2 . . ?
C17C C16C H16E 109.2 . . ?
C9C C16C H16F 109.2 . . ?
C17C C16C H16F 109.2 . . ?
H16E C16C H16F 107.9 . . ?
C16C C17C H17G 109.5 . . ?
C16C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C16C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C10C C18C C19C 113.3(7) . . ?
C10C C18C H18E 108.9 . . ?
C19C C18C H18E 108.9 . . ?
C10C C18C H18F 108.9 . . ?
C19C C18C H18F 108.9 . . ?
H18E C18C H18F 107.7 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
N1D C1D C2D 109.1(7) . . ?
N1D C1D I1D 122.7(6) . . ?
C2D C1D I1D 128.2(6) . . ?
C1D C2D C3D 106.7(7) . . ?
C1D C2D C12D 126.7(7) . . ?
C3D C2D C12D 126.6(8) . . ?
C2D C3D C4D 106.8(7) . . ?
C2D C3D C14D 123.6(7) . . ?
C4D C3D C14D 129.4(7) . . ?
N1D C4D C5D 119.3(7) . . ?
N1D C4D C3D 107.4(7) . . ?
C5D C4D C3D 133.2(8) . . ?
O1D C5D C6D 120.8(7) . . ?
O1D C5D C4D 113.0(7) . . ?
C6D C5D C4D 126.3(8) . . ?
C5D C6D C7D 119.9(8) . . ?
C5D C6D H6D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
O2D C7D C6D 120.8(7) . . ?
O2D C7D C8D 113.7(7) . . ?
C6D C7D C8D 125.5(8) . . ?
N2D C8D C9D 107.9(7) . . ?
N2D C8D C7D 118.5(7) . . ?
C9D C8D C7D 133.7(8) . . ?
C8D C9D C10D 107.7(7) . . ?
C8D C9D C16D 128.9(7) . . ?
C10D C9D C16D 123.4(7) . . ?
C11D C10D C9D 105.9(7) . . ?
C11D C10D C18D 125.6(7) . . ?
C9D C10D C18D 128.5(8) . . ?
N2D C11D C10D 109.8(7) . . ?
N2D C11D I2D 121.6(6) . . ?
C10D C11D I2D 128.6(6) . . ?
C2D C12D C13D 114.3(7) . . ?
C2D C12D H12G 108.7 . . ?
C13D C12D H12G 108.7 . . ?
C2D C12D H12H 108.7 . . ?
C13D C12D H12H 108.7 . . ?
H12G C12D H12H 107.6 . . ?
C12D C13D H13J 109.5 . . ?
C12D C13D H13K 109.5 . . ?
H13J C13D H13K 109.5 . . ?
C12D C13D H13L 109.5 . . ?
H13J C13D H13L 109.5 . . ?
H13K C13D H13L 109.5 . . ?
C3D C14D C15D 109.7(7) . . ?
C3D C14D H14G 109.7 . . ?
C15D C14D H14G 109.7 . . ?
C3D C14D H14H 109.7 . . ?
C15D C14D H14H 109.7 . . ?
H14G C14D H14H 108.2 . . ?
C14D C15D H15J 109.5 . . ?
C14D C15D H15K 109.5 . . ?
H15J C15D H15K 109.5 . . ?
C14D C15D H15L 109.5 . . ?
H15J C15D H15L 109.5 . . ?
H15K C15D H15L 109.5 . . ?
C9D C16D C17D 113.4(7) . . ?
C9D C16D H16G 108.9 . . ?
C17D C16D H16G 108.9 . . ?
C9D C16D H16H 108.9 . . ?
C17D C16D H16H 108.9 . . ?
H16G C16D H16H 107.7 . . ?
C16D C17D H17J 109.5 . . ?
C16D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
C16D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C10D C18D C19D 112.9(7) . . ?
C10D C18D H18G 109.0 . . ?
C19D C18D H18G 109.0 . . ?
C10D C18D H18H 109.0 . . ?
C19D C18D H18H 109.0 . . ?
H18G C18D H18H 107.8 . . ?
C18D C19D H19J 109.5 . . ?
C18D C19D H19K 109.5 . . ?
H19J C19D H19K 109.5 . . ?
C18D C19D H19L 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
C4A N1A C1A 110.2(8) . . ?
C4A N1A H1A 124.9 . . ?
C1A N1A H1A 124.9 . . ?
C8A N2A C11A 107.8(8) . . ?
C8A N2A H2A 126.1 . . ?
C11A N2A H2A 126.1 . . ?
C1B N1B C4B 109.0(8) . . ?
C1B N1B H1B 125.5 . . ?
C4B N1B H1B 125.5 . . ?
C11B N2B C8B 108.7(8) . . ?
C11B N2B H2B 125.6 . . ?
C8B N2B H2B 125.6 . . ?
C1C N1C C4C 109.4(7) . . ?
C1C N1C H1C 125.3 . . ?
C4C N1C H1C 125.3 . . ?
C11C N2C C8C 109.3(7) . . ?
C11C N2C H2C 125.3 . . ?
C8C N2C H2C 125.3 . . ?
C4D N1D C1D 110.0(7) . . ?
C4D N1D H1D 125.0 . . ?
C1D N1D H1D 125.0 . . ?
C11D N2D C8D 108.6(7) . . ?
C11D N2D H2D 125.7 . . ?
C8D N2D H2D 125.7 . . ?
C5A O1A B1A 121.3(7) . . ?
C7A O2A B1A 121.0(7) . . ?
C5B O1B B1B 122.2(7) . . ?
C7B O2B B1B 122.9(7) . . ?
C5C O1C B1C 122.8(6) . . ?
C7C O2C B1C 122.2(6) . . ?
C5D O1D B1D 123.3(7) . . ?
C7D O2D B1D 123.3(7) . . ?
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
B1A F2A 1.371(12) . ?
B1A F1A 1.378(12) . ?
B1A O2A 1.456(11) . ?
B1A O1A 1.465(11) . ?
B1B F1B 1.359(12) . ?
B1B F2B 1.386(12) . ?
B1B O2B 1.442(12) . ?
B1B O1B 1.457(11) . ?
B1C F1C 1.352(11) . ?
B1C F2C 1.406(10) . ?
B1C O1C 1.464(10) . ?
B1C O2C 1.465(10) . ?
B1D F2D 1.356(11) . ?
B1D F1D 1.385(11) . ?
B1D O1D 1.459(10) . ?
B1D O2D 1.465(11) . ?
C1A N1A 1.337(12) . ?
C1A C2A 1.366(14) . ?
C1A I1A 2.040(9) . ?
C2A C3A 1.402(13) . ?
C2A C12A 1.505(13) . ?
C3A C4A 1.409(14) . ?
C3A C14A 1.558(14) . ?
C4A N1A 1.334(12) . ?
C4A C5A 1.425(13) . ?
C5A O1A 1.315(11) . ?
C5A C6A 1.360(12) . ?
C6A C7A 1.379(12) . ?
C6A H6A 0.9500 . ?
C7A O2A 1.329(11) . ?
C7A C8A 1.415(12) . ?
C8A N2A 1.349(12) . ?
C8A C9A 1.403(12) . ?
C9A C10A 1.410(12) . ?
C9A C16A 1.481(13) . ?
C10A C11A 1.360(13) . ?
C10A C18A 1.493(12) . ?
C11A N2A 1.351(11) . ?
C11A I2A 2.062(9) . ?
C12A C13A 1.508(15) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.442(16) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.536(13) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.516(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C1B N1B 1.334(11) . ?
C1B C2B 1.401(13) . ?
C1B I1B 2.050(9) . ?
C2B C3B 1.396(12) . ?
C2B C12B 1.476(12) . ?
C3B C4B 1.387(13) . ?
C3B C14B 1.486(13) . ?
C4B N1B 1.348(12) . ?
C4B C5B 1.412(12) . ?
C5B O1B 1.317(11) . ?
C5B C6B 1.373(12) . ?
C6B C7B 1.389(12) . ?
C6B H6B 0.9500 . ?
C7B O2B 1.314(11) . ?
C7B C8B 1.417(12) . ?
C8B N2B 1.371(11) . ?
C8B C9B 1.372(13) . ?
C9B C10B 1.397(12) . ?
C9B C16B 1.507(13) . ?
C10B C11B 1.376(13) . ?
C10B C18B 1.494(13) . ?
C11B N2B 1.333(12) . ?
C11B I2B 2.057(9) . ?
C12B C13B 1.515(13) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.517(13) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.504(13) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.523(14) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C1C N1C 1.332(10) . ?
C1C C2C 1.375(12) . ?
C1C I1C 2.060(8) . ?
C2C C3C 1.400(11) . ?
C2C C12C 1.487(11) . ?
C3C C4C 1.391(12) . ?
C3C C14C 1.503(11) . ?
C4C N1C 1.371(10) . ?
C4C C5C 1.399(11) . ?
C5C O1C 1.307(10) . ?
C5C C6C 1.387(11) . ?
C6C C7C 1.367(11) . ?
C6C H6C 0.9500 . ?
C7C O2C 1.310(10) . ?
C7C C8C 1.410(11) . ?
C8C N2C 1.373(10) . ?
C8C C9C 1.394(11) . ?
C9C C10C 1.404(11) . ?
C9C C16C 1.509(11) . ?
C10C C11C 1.382(11) . ?
C10C C18C 1.481(11) . ?
C11C N2C 1.338(10) . ?
C11C I2C 2.049(8) . ?
C12C C13C 1.526(12) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C H13G 0.9800 . ?
C13C H13H 0.9800 . ?
C13C H13I 0.9800 . ?
C14C C15C 1.515(12) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C C17C 1.538(11) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C C19C 1.513(11) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C1D N1D 1.342(10) . ?
C1D C2D 1.376(12) . ?
C1D I1D 2.040(8) . ?
C2D C3D 1.396(11) . ?
C2D C12D 1.485(11) . ?
C3D C4D 1.409(11) . ?
C3D C14D 1.495(11) . ?
C4D N1D 1.342(10) . ?
C4D C5D 1.408(11) . ?
C5D O1D 1.312(10) . ?
C5D C6D 1.371(11) . ?
C6D C7D 1.384(11) . ?
C6D H6D 0.9500 . ?
C7D O2D 1.303(10) . ?
C7D C8D 1.414(11) . ?
C8D N2D 1.361(10) . ?
C8D C9D 1.395(11) . ?
C9D C10D 1.396(11) . ?
C9D C16D 1.483(12) . ?
C10D C11D 1.386(12) . ?
C10D C18D 1.489(11) . ?
C11D N2D 1.348(10) . ?
C11D I2D 2.038(8) . ?
C12D C13D 1.517(11) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D H13J 0.9800 . ?
C13D H13K 0.9800 . ?
C13D H13L 0.9800 . ?
C14D C15D 1.523(11) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D H15J 0.9800 . ?
C15D H15K 0.9800 . ?
C15D H15L 0.9800 . ?
C16D C17D 1.537(12) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C18D C19D 1.524(12) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
N1A H1A 0.8800 . ?
N2A H2A 0.8800 . ?
N1B H1B 0.8800 . ?
N2B H2B 0.8800 . ?
N1C H1C 0.8800 . ?
N2C H2C 0.8800 . ?
N1D H1D 0.8800 . ?
N2D H2D 0.8800 . ?
