#------------------------------------------------------------------------------
#$Date: 2016-03-13 14:15:26 +0100 (dom 13 de mar de 2016) $
#$Revision: 178177 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/27/1542774.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_1542774
loop_
_publ_author_name
'Wright, James S.'
'Vitórica-Yrezábal, Iñigo J.'
'Adams, Harry'
'Thompson, Stephen P.'
'Hill, Adrian H.'
'Brammer, Lee'
_publ_section_title
;
 Solvent-vapour-assisted pathways and the role of pre-organization in
 solid-state transformations of coordination polymers
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              188
_journal_page_last               197
_journal_paper_doi               10.1107/S2052252515000147
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C20 H8 Ag2 F14 N2 O4, C8 H10'
_chemical_formula_sum            'C28 H18 Ag2 F14 N2 O4'
_chemical_formula_weight         928.18
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2012-02-01
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.785(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1146(3)
_cell_length_b                   22.7107(8)
_cell_length_c                   13.2046(4)
_cell_measurement_reflns_used    6610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.67
_cell_volume                     3095.07(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26785
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0407
_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)+(0.0689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5377
_reflns_number_total             7075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bi5040.cif
_cod_data_source_block           1-pxyl
_cod_database_code               1542774
_publcif_datablock.id            {a00d8c8a-2134-45e3-832c-9066e116f709}
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H105(0.034) H100(0.036) H104(0.031) H101(0.034) H201(0.032)
 H204(0.031) H200(0.031) H205(0.037) H56A(0.097) H56B(0.097) H56C(0.097)
 H57A(0.119) H57B(0.119) H57C(0.119) H53(0.055) H50(0.045) H51(0.05) H54(0.049)
 Fixed X: H105(0.7646) H100(0.7008) H104(0.8374) H101(0.8027) H201(0.5368)
 H204(0.5662) H200(0.4258) H205(0.4834) H56A(0.6585) H56B(0.5239) H56C(0.5423)
 H57A(0.304) H57B(0.4411) H57C(0.3303) H53(0.2527) H50(0.6837) H51(0.6067)
 H54(0.331)
 Fixed Y: H105(-0.1584) H100(0.1119) H104(-0.0724) H101(0.0761) H201(0.1657)
 H204(0.0187) H200(0.2043) H205(-0.0641) H56A(0.2836) H56B(0.2802) H56C(0.327)
 H57A(0.0912) H57B(0.0917) H57C(0.1371) H53(0.1733) H50(0.2292) H51(0.1627)
 H54(0.2402)
 Fixed Z: H105(0.8635) H100(1.3161) H104(0.9564) H101(1.2054) H201(1.0334)
 H204(0.7778) H200(1.1349) H205(0.6756) H56A(0.9639) H56B(0.9818) H56C(0.8981)
 H57A(0.5888) H57B(0.575) H57C(0.5073) H53(0.6925) H50(0.8153) H51(0.6746)
 H54(0.8312)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Ag1 Ag 0.66614(3) 0.116999(15) 0.90513(3) 0.02674(11) Uani 1 1 d .
Ag2 Ag 0.88891(3) 0.042561(14) 1.04743(3) 0.02537(11) Uani 1 1 d .
O1A O 0.9705(3) 0.13297(14) 1.1068(3) 0.0312(7) Uani 1 1 d .
O1B O 0.7739(3) 0.17609(14) 1.0506(2) 0.0333(7) Uani 1 1 d .
C1 C 0.8907(4) 0.17241(19) 1.1041(3) 0.0254(9) Uani 1 1 d .
C2 C 0.9517(4) 0.2237(2) 1.1856(3) 0.0280(9) Uani 1 1 d .
F2A F 1.0445(3) 0.25025(14) 1.1596(2) 0.0566(9) Uani 1 1 d .
F2B F 0.8624(3) 0.26464(15) 1.1808(3) 0.0673(11) Uani 1 1 d .
C3 C 1.0148(5) 0.2030(2) 1.3050(4) 0.0399(12) Uani 1 1 d .
F3A F 0.9366(4) 0.16496(18) 1.3254(3) 0.0820(14) Uani 1 1 d .
F3B F 1.1255(3) 0.17528(16) 1.3181(2) 0.0643(10) Uani 1 1 d .
C4 C 1.0483(5) 0.2520(3) 1.3911(4) 0.0450(13) Uani 1 1 d .
F4A F 1.1135(3) 0.29454(15) 1.3676(2) 0.0552(8) Uani 1 1 d .
F4B F 0.9453(3) 0.2730(2) 1.4016(3) 0.1092(19) Uani 1 1 d .
F4C F 1.1243(4) 0.23001(18) 1.4866(3) 0.0702(11) Uani 1 1 d .
O11A O 0.9204(3) 0.02159(14) 0.8838(2) 0.0320(7) Uani 1 1 d .
O11B O 0.7465(3) 0.07380(15) 0.7830(2) 0.0346(8) Uani 1 1 d .
C11 C 0.8356(4) 0.03843(19) 0.7971(3) 0.0262(9) Uani 1 1 d .
C12 C 0.8338(5) 0.0089(2) 0.6899(4) 0.0371(11) Uani 1 1 d .
F12A F 0.9267(3) -0.03270(14) 0.7111(2) 0.0520(8) Uani 1 1 d .
F12B F 0.7176(3) -0.01910(18) 0.6432(3) 0.0690(10) Uani 1 1 d .
C13 C 0.8465(5) 0.0484(3) 0.6010(4) 0.0470(14) Uani 1 1 d .
F13A F 0.8369(4) 0.01506(17) 0.5127(2) 0.0663(10) Uani 1 1 d .
F13B F 0.7516(4) 0.08904(19) 0.5703(3) 0.0757(12) Uani 1 1 d .
C14 C 0.9729(7) 0.0816(3) 0.6332(5) 0.0587(16) Uani 1 1 d .
F14A F 0.9707(5) 0.11881(19) 0.5539(4) 0.0948(15) Uani 1 1 d .
F14B F 0.9938(4) 0.11178(16) 0.7241(3) 0.0689(11) Uani 1 1 d .
F14C F 1.0738(4) 0.04542(19) 0.6485(4) 0.0802(12) Uani 1 1 d .
N1 N 0.7412(3) -0.01523(16) 1.0797(3) 0.0232(7) Uani 1 1 d .
C105 C 0.7189(4) -0.1414(2) 0.9045(3) 0.0281(9) Uani 1 1 d .
H105 H 0.7646 -0.1584 0.8635 0.034 Uiso 1 1 calc R
C102 C 0.6808(4) 0.00515(18) 1.1442(3) 0.0219(8) Uani 1 1 d .
C100 C 0.6683(4) 0.0776(2) 1.2734(4) 0.0304(10) Uani 1 1 d .
H100 H 0.7008 0.1119 1.3161 0.036 Uiso 1 1 calc R
C104 C 0.7626(4) -0.0912(2) 0.9600(3) 0.0260(9) Uani 1 1 d .
H104 H 0.8374 -0.0724 0.9564 0.031 Uiso 1 1 calc R
C103 C 0.6972(4) -0.06603(18) 1.0240(3) 0.0223(8) Uani 1 1 d .
C101 C 0.7285(4) 0.0565(2) 1.2082(4) 0.0282(9) Uani 1 1 d .
H101 H 0.8027 0.0761 1.2054 0.034 Uiso 1 1 calc R
N2 N 0.4799(3) 0.07248(15) 0.9109(3) 0.0223(7) Uani 1 1 d .
C201 C 0.4610(4) 0.1466(2) 1.0338(3) 0.0269(9) Uani 1 1 d .
H201 H 0.5368 0.1657 1.0334 0.032 Uiso 1 1 calc R
C203 C 0.4313(4) 0.02373(18) 0.8511(3) 0.0214(8) Uani 1 1 d .
C204 C 0.4916(4) 0.0001(2) 0.7819(3) 0.0261(9) Uani 1 1 d .
H204 H 0.5662 0.0187 0.7778 0.031 Uiso 1 1 calc R
C202 C 0.4167(3) 0.09443(18) 0.9719(3) 0.0206(8) Uani 1 1 d .
C200 C 0.3953(4) 0.16938(19) 1.0938(3) 0.0254(9) Uani 1 1 d .
H200 H 0.4258 0.2043 1.1349 0.031 Uiso 1 1 calc R
C205 C 0.4426(4) -0.0489(2) 0.7218(4) 0.0309(10) Uani 1 1 d .
H205 H 0.4834 -0.0641 0.6756 0.037 Uiso 1 1 calc R
C56 C 0.5642(7) 0.2873(3) 0.9283(5) 0.0647(17) Uani 1 1 d .
H56A H 0.6585 0.2836 0.9639 0.097 Uiso 1 1 calc R
H56B H 0.5239 0.2802 0.9818 0.097 Uiso 1 1 calc R
H56C H 0.5423 0.3270 0.8981 0.097 Uiso 1 1 calc R
C57 C 0.3694(8) 0.1162(3) 0.5768(5) 0.079(2) Uani 1 1 d .
H57A H 0.3040 0.0912 0.5888 0.119 Uiso 1 1 calc R
H57B H 0.4411 0.0917 0.5750 0.119 Uiso 1 1 calc R
H57C H 0.3303 0.1371 0.5073 0.119 Uiso 1 1 calc R
C53 C 0.3413(5) 0.1845(3) 0.7168(4) 0.0461(14) Uani 1 1 d .
H53 H 0.2527 0.1733 0.6925 0.055 Uiso 1 1 calc R
C50 C 0.5950(4) 0.2180(2) 0.7895(4) 0.0378(12) Uani 1 1 d .
H50 H 0.6837 0.2292 0.8153 0.045 Uiso 1 1 calc R
C51 C 0.5496(5) 0.1783(2) 0.7064(4) 0.0418(13) Uani 1 1 d .
H51 H 0.6067 0.1627 0.6746 0.050 Uiso 1 1 calc R
C52 C 0.4194(5) 0.1599(2) 0.6673(4) 0.0436(13) Uani 1 1 d .
C54 C 0.3878(5) 0.2245(2) 0.7992(4) 0.0412(12) Uani 1 1 d .
H54 H 0.3310 0.2402 0.8312 0.049 Uiso 1 1 calc R
C55 C 0.5146(5) 0.2425(2) 0.8371(4) 0.0386(11) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
O1B Ag1 Ag2 75.64(8) . .
O1B Ag1 O11B 127.83(11) . .
O1B Ag1 N2 114.97(11) . .
O1B Ag1 C50 85.90(14) . .
O11B Ag1 Ag2 75.99(7) . .
O11B Ag1 N2 114.41(12) . .
O11B Ag1 C50 94.21(13) . .
N2 Ag1 Ag2 105.70(8) . .
N2 Ag1 C50 108.02(13) . .
C50 Ag1 Ag2 145.94(10) . .
O1A Ag2 Ag1 80.66(8) . .
O1A Ag2 O11A 103.34(11) . 3_757
O1A Ag2 O11A 108.87(11) . .
O11A Ag2 Ag1 84.78(7) . .
O11A Ag2 Ag1 164.24(7) 3_757 .
O11A Ag2 O11A 79.50(11) . 3_757
N1 Ag2 Ag1 87.54(8) . .
N1 Ag2 O1A 133.34(12) . .
N1 Ag2 O11A 114.79(12) . .
N1 Ag2 O11A 100.00(11) . 3_757
C1 O1A Ag2 116.8(3) . .
C1 O1B Ag1 123.8(3) . .
O1A C1 C2 113.2(4) . .
O1B C1 O1A 130.6(4) . .
O1B C1 C2 116.2(4) . .
F2A C2 C1 109.7(3) . .
F2A C2 C3 107.3(3) . .
F2B C2 C1 111.1(3) . .
F2B C2 F2A 107.6(4) . .
F2B C2 C3 107.8(4) . .
C3 C2 C1 113.2(4) . .
F3A C3 C2 108.9(4) . .
F3A C3 F3B 108.0(5) . .
F3A C3 C4 108.6(4) . .
F3B C3 C2 108.9(4) . .
F3B C3 C4 106.7(4) . .
C4 C3 C2 115.5(5) . .
F4A C4 C3 111.2(4) . .
F4A C4 F4C 106.8(4) . .
F4B C4 C3 111.5(4) . .
F4B C4 F4A 110.0(5) . .
F4B C4 F4C 108.3(5) . .
F4C C4 C3 109.0(5) . .
Ag2 O11A Ag2 100.50(11) . 3_757
C11 O11A Ag2 141.3(3) . 3_757
C11 O11A Ag2 117.5(3) . .
C11 O11B Ag1 131.4(3) . .
O11A C11 C12 116.9(4) . .
O11B C11 O11A 129.1(4) . .
O11B C11 C12 113.8(4) . .
F12A C12 C11 111.3(4) . .
F12A C12 F12B 106.9(4) . .
F12A C12 C13 106.8(4) . .
F12B C12 C11 107.6(4) . .
F12B C12 C13 105.5(4) . .
C13 C12 C11 118.1(4) . .
F13A C13 C12 109.4(5) . .
F13A C13 C14 106.7(5) . .
F13B C13 C12 110.5(4) . .
F13B C13 F13A 108.6(4) . .
F13B C13 C14 106.6(5) . .
C14 C13 C12 114.8(5) . .
F14A C14 C13 110.5(5) . .
F14A C14 F14C 106.1(5) . .
F14B C14 C13 110.1(5) . .
F14B C14 F14A 109.1(5) . .
F14B C14 F14C 108.9(6) . .
F14C C14 C13 112.0(5) . .
C102 N1 Ag2 119.1(3) . .
C102 N1 C103 118.1(3) . .
C103 N1 Ag2 122.1(3) . .
C104 C105 H105 119.6 . .
C104 C105 C200 120.8(4) . 3_657
C200 C105 H105 119.6 3_657 .
N1 C102 C101 119.6(4) . .
N1 C102 C203 121.1(4) . 3_657
C101 C102 C203 119.2(4) . 3_657
C101 C100 H100 119.8 . .
C101 C100 C205 120.4(4) . 3_657
C205 C100 H100 119.8 3_657 .
C105 C104 H104 119.9 . .
C105 C104 C103 120.2(4) . .
C103 C104 H104 119.9 . .
N1 C103 C104 120.1(4) . .
N1 C103 C202 120.4(4) . 3_657
C104 C103 C202 119.5(4) . 3_657
C102 C101 H101 119.9 . .
C100 C101 C102 120.3(4) . .
C100 C101 H101 119.9 . .
C203 N2 Ag1 120.2(2) . .
C202 N2 Ag1 121.8(3) . .
C202 N2 C203 118.0(3) . .
C202 C201 H201 119.8 . .
C200 C201 H201 119.8 . .
C200 C201 C202 120.3(4) . .
N2 C203 C102 121.1(3) . 3_657
N2 C203 C204 120.2(3) . .
C204 C203 C102 118.8(4) . 3_657
C203 C204 H204 119.9 . .
C205 C204 C203 120.1(4) . .
C205 C204 H204 119.9 . .
N2 C202 C103 121.2(4) . 3_657
N2 C202 C201 120.5(4) . .
C201 C202 C103 118.3(4) . 3_657
C105 C200 H200 119.6 3_657 .
C201 C200 C105 120.8(4) . 3_657
C201 C200 H200 119.6 . .
C100 C205 H205 119.4 3_657 .
C204 C205 C100 121.2(4) . 3_657
C204 C205 H205 119.4 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
C52 C53 H53 119.1 . .
C54 C53 H53 119.1 . .
C54 C53 C52 121.9(5) . .
Ag1 C50 H50 88.7 . .
C51 C50 Ag1 80.6(3) . .
C51 C50 H50 119.3 . .
C51 C50 C55 121.4(5) . .
C55 C50 Ag1 100.8(3) . .
C55 C50 H50 119.3 . .
C50 C51 H51 119.5 . .
C50 C51 C52 121.0(5) . .
C52 C51 H51 119.5 . .
C53 C52 C57 122.3(6) . .
C53 C52 C51 116.5(5) . .
C51 C52 C57 121.2(6) . .
C53 C54 H54 119.2 . .
C53 C54 C55 121.6(5) . .
C55 C54 H54 119.2 . .
C50 C55 C56 121.6(5) . .
C54 C55 C56 120.8(5) . .
C54 C55 C50 117.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag2 3.0110(4) .
Ag1 O1B 2.284(3) .
Ag1 O11B 2.330(3) .
Ag1 N2 2.330(3) .
Ag1 C50 2.706(5) .
Ag2 O1A 2.264(3) .
Ag2 O11A 2.362(3) .
Ag2 O11A 2.452(3) 3_757
Ag2 N1 2.262(3) .
O1A C1 1.252(5) .
O1B C1 1.229(5) .
C1 C2 1.560(6) .
C2 F2A 1.344(5) .
C2 F2B 1.344(5) .
C2 C3 1.542(7) .
C3 F3A 1.323(5) .
C3 F3B 1.335(6) .
C3 C4 1.534(7) .
C4 F4A 1.312(6) .
C4 F4B 1.294(6) .
C4 F4C 1.328(6) .
O11A Ag2 2.452(3) 3_757
O11A C11 1.243(5) .
O11B C11 1.234(5) .
C11 C12 1.560(6) .
C12 F12A 1.350(5) .
C12 F12B 1.365(6) .
C12 C13 1.525(7) .
C13 F13A 1.361(6) .
C13 F13B 1.346(6) .
C13 C14 1.511(9) .
C14 F14A 1.338(7) .
C14 F14B 1.326(7) .
C14 F14C 1.343(7) .
N1 C102 1.347(5) .
N1 C103 1.358(5) .
C105 H105 0.9500 .
C105 C104 1.345(6) .
C105 C200 1.428(6) 3_657
C102 C101 1.422(6) .
C102 C203 1.430(5) 3_657
C100 H100 0.9500 .
C100 C101 1.360(6) .
C100 C205 1.417(6) 3_657
C104 H104 0.9500 .
C104 C103 1.424(6) .
C103 C202 1.439(5) 3_657
C101 H101 0.9500 .
N2 C203 1.351(5) .
N2 C202 1.346(5) .
C201 H201 0.9500 .
C201 C202 1.419(6) .
C201 C200 1.363(6) .
C203 C102 1.430(5) 3_657
C203 C204 1.423(5) .
C204 H204 0.9500 .
C204 C205 1.358(6) .
C202 C103 1.439(5) 3_657
C200 C105 1.428(6) 3_657
C200 H200 0.9500 .
C205 C100 1.417(6) 3_657
C205 H205 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C56 C55 1.514(8) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C57 C52 1.492(8) .
C53 H53 0.9500 .
C53 C52 1.383(8) .
C53 C54 1.363(8) .
C50 H50 0.9500 .
C50 C51 1.365(8) .
C50 C55 1.386(7) .
C51 H51 0.9500 .
C51 C52 1.407(7) .
C54 H54 0.9500 .
C54 C55 1.371(7) .
