#------------------------------------------------------------------------------
#$Date: 2019-09-18 14:05:15 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218433 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/02/7200218.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_7200218
loop_
_publ_author_name
'Skovsgaard, Signe'
'Bond, Andrew D.'
_publ_section_title
;
 Co-crystallisation of benzoic acid derivatives with N-containing bases in
 solution and by mechanical grinding: stoichiometric variants,
 polymorphism and twinning
;
_journal_coden_ASTM              CRECF4
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              444
_journal_page_last               453
_journal_paper_doi               10.1039/b810660f
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C7 H5 O2 -), C6 H14 N2 2+'
_chemical_formula_sum            'C20 H24 N2 O4'
_chemical_formula_weight         356.41
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.069(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   12.4505(15)
_cell_length_b                   24.448(3)
_cell_length_c                   19.153(2)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      19.17
_cell_measurement_theta_min      3.33
_cell_volume                     5655.1(11)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85735
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Sheldrick, 2003)
Ratio of minimum to maximum apparent transmission: 0.716763
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
In the absence of significant anomalous scattering effects,
Friedel pairs have been merged as equivalent data
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         10699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                4929
_reflns_number_total             10699
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            B810660F.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7200218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O11 O 0.8918(4) 0.6537(3) 1.0298(3) 0.0512(17) Uani 1 1 d . . .
O12 O 0.7525(4) 0.6599(2) 1.0848(3) 0.0415(15) Uani 1 1 d . . .
C11 C 0.9111(6) 0.7127(3) 1.1309(4) 0.0252(19) Uani 1 1 d . . .
C12 C 1.0228(6) 0.7278(3) 1.1263(5) 0.039(2) Uani 1 1 d . . .
H12 H 1.0558 0.7129 1.0907 0.047 Uiso 1 1 calc R . .
C13 C 1.0791(8) 0.7660(4) 1.1783(5) 0.049(3) Uani 1 1 d . . .
H13 H 1.1513 0.7773 1.1763 0.059 Uiso 1 1 calc R . .
C14 C 1.0365(9) 0.7865(4) 1.2288(6) 0.060(3) Uani 1 1 d . . .
H14 H 1.0771 0.8127 1.2614 0.072 Uiso 1 1 calc R . .
C15 C 0.9306(8) 0.7698(4) 1.2350(5) 0.062(3) Uani 1 1 d . . .
H15 H 0.9005 0.7838 1.2724 0.074 Uiso 1 1 calc R . .
C16 C 0.8704(7) 0.7322(4) 1.1849(4) 0.044(2) Uani 1 1 d . . .
H16 H 0.7997 0.7203 1.1894 0.052 Uiso 1 1 calc R . .
C17 C 0.8507(7) 0.6720(3) 1.0766(4) 0.031(2) Uani 1 1 d . . .
O21 O 0.2618(5) 0.6526(3) 1.1170(3) 0.0520(17) Uani 1 1 d . . .
O22 O 0.3322(4) 0.6675(2) 1.0229(3) 0.0437(15) Uani 1 1 d . . .
C21 C 0.4117(6) 0.7143(3) 1.1309(5) 0.029(2) Uani 1 1 d . . .
C22 C 0.4978(7) 0.7346(3) 1.1011(4) 0.039(2) Uani 1 1 d . . .
H22 H 0.5028 0.7236 1.0544 0.047 Uiso 1 1 calc R . .
C23 C 0.5765(8) 0.7715(4) 1.1426(5) 0.055(3) Uani 1 1 d . . .
H23 H 0.6307 0.7878 1.1219 0.066 Uiso 1 1 calc R . .
C24 C 0.5745(8) 0.7832(4) 1.2106(6) 0.048(3) Uani 1 1 d . . .
H24 H 0.6290 0.8071 1.2379 0.058 Uiso 1 1 calc R . .
C25 C 0.4954(9) 0.7615(4) 1.2417(6) 0.061(3) Uani 1 1 d . . .
H25 H 0.4955 0.7701 1.2901 0.073 Uiso 1 1 calc R . .
C26 C 0.4150(7) 0.7268(4) 1.2012(5) 0.044(2) Uani 1 1 d . . .
H26 H 0.3610 0.7113 1.2229 0.053 Uiso 1 1 calc R . .
C27 C 0.3303(7) 0.6744(3) 1.0894(5) 0.034(2) Uani 1 1 d . . .
O31 O 0.7741(5) 0.6572(3) 0.4452(3) 0.0580(17) Uani 1 1 d . . .
O32 O 0.8675(5) 0.6570(3) 0.3600(3) 0.0606(18) Uani 1 1 d . . .
C31 C 0.9306(7) 0.7143(3) 0.4600(5) 0.039(2) Uani 1 1 d . . .
C32 C 1.0156(7) 0.7351(3) 0.4301(5) 0.040(2) Uani 1 1 d . . .
H32 H 1.0225 0.7227 0.3843 0.049 Uiso 1 1 calc R . .
C33 C 1.0883(8) 0.7735(4) 0.4675(6) 0.064(3) Uani 1 1 d . . .
H33 H 1.1415 0.7897 0.4458 0.077 Uiso 1 1 calc R . .
C34 C 1.0843(8) 0.7883(4) 0.5355(6) 0.058(3) Uani 1 1 d . . .
H34 H 1.1377 0.8130 0.5622 0.070 Uiso 1 1 calc R . .
C35 C 1.0058(9) 0.7683(5) 0.5646(6) 0.071(3) Uani 1 1 d . . .
H35 H 1.0026 0.7802 0.6113 0.086 Uiso 1 1 calc R . .
C36 C 0.9282(7) 0.7304(4) 0.5286(5) 0.049(2) Uani 1 1 d . . .
H36 H 0.8743 0.7159 0.5511 0.058 Uiso 1 1 calc R . .
C37 C 0.8505(7) 0.6732(3) 0.4189(5) 0.040(2) Uani 1 1 d . . .
O41 O 0.4261(4) 0.6586(3) 0.3519(3) 0.0599(18) Uani 1 1 d . . .
O42 O 0.2825(4) 0.6588(2) 0.4024(3) 0.0467(16) Uani 1 1 d . . .
C41 C 0.4313(8) 0.7155(3) 0.4531(5) 0.039(2) Uani 1 1 d . . .
C42 C 0.5442(6) 0.7305(3) 0.4555(4) 0.036(2) Uani 1 1 d . . .
H42 H 0.5830 0.7162 0.4226 0.043 Uiso 1 1 calc R . .
C43 C 0.5939(9) 0.7688(4) 0.5109(6) 0.059(3) Uani 1 1 d . . .
H43 H 0.6670 0.7812 0.5132 0.071 Uiso 1 1 calc R . .
C44 C 0.5428(9) 0.7873(4) 0.5586(5) 0.059(3) Uani 1 1 d . . .
H44 H 0.5793 0.8133 0.5932 0.071 Uiso 1 1 calc R . .
C45 C 0.4362(8) 0.7699(4) 0.5602(6) 0.068(3) Uani 1 1 d . . .
H45 H 0.4017 0.7820 0.5965 0.082 Uiso 1 1 calc R . .
C46 C 0.3824(7) 0.7337(4) 0.5058(5) 0.047(2) Uani 1 1 d . . .
H46 H 0.3099 0.7215 0.5054 0.057 Uiso 1 1 calc R . .
C47 C 0.3786(8) 0.6753(3) 0.3976(4) 0.036(2) Uani 1 1 d . . .
O51 O 0.8723(5) 0.6869(3) 0.6776(3) 0.0628(18) Uani 1 1 d . . .
O52 O 0.7782(5) 0.6557(2) 0.7546(3) 0.0484(16) Uani 1 1 d . . .
C51 C 0.9207(6) 0.7176(3) 0.7975(5) 0.029(2) Uani 1 1 d . . .
C52 C 1.0244(7) 0.7380(3) 0.7906(5) 0.051(3) Uani 1 1 d . . .
H52 H 1.0503 0.7301 0.7489 0.061 Uiso 1 1 calc R . .
C53 C 1.0885(8) 0.7703(4) 0.8471(7) 0.062(3) Uani 1 1 d . . .
H53 H 1.1536 0.7877 0.8406 0.075 Uiso 1 1 calc R . .
C54 C 1.0596(10) 0.7768(4) 0.9090(7) 0.082(4) Uani 1 1 d . . .
H54 H 1.1059 0.7975 0.9464 0.098 Uiso 1 1 calc R . .
C55 C 0.9607(8) 0.7533(4) 0.9201(5) 0.058(3) Uani 1 1 d . . .
H55 H 0.9401 0.7571 0.9645 0.070 Uiso 1 1 calc R . .
C56 C 0.8947(7) 0.7241(3) 0.8618(4) 0.043(2) Uani 1 1 d . . .
H56 H 0.8281 0.7081 0.8679 0.051 Uiso 1 1 calc R . .
C57 C 0.8541(6) 0.6841(4) 0.7374(5) 0.036(2) Uani 1 1 d . . .
O61 O 0.4139(4) 0.6501(3) 0.6918(3) 0.0609(19) Uani 1 1 d . . .
O62 O 0.2665(5) 0.6614(2) 0.7372(3) 0.0455(15) Uani 1 1 d . . .
C61 C 0.4236(7) 0.7113(3) 0.7896(5) 0.035(2) Uani 1 1 d . . .
C62 C 0.5289(7) 0.7311(3) 0.7835(4) 0.039(2) Uani 1 1 d . . .
H62 H 0.5607 0.7197 0.7455 0.047 Uiso 1 1 calc R . .
C63 C 0.5842(8) 0.7690(4) 0.8371(6) 0.060(3) Uani 1 1 d . . .
H63 H 0.6536 0.7836 0.8340 0.073 Uiso 1 1 calc R . .
C64 C 0.5409(10) 0.7843(4) 0.8916(6) 0.060(3) Uani 1 1 d . . .
H64 H 0.5779 0.8107 0.9254 0.072 Uiso 1 1 calc R . .
C65 C 0.4403(8) 0.7614(4) 0.8988(5) 0.059(3) Uani 1 1 d . . .
H65 H 0.4114 0.7704 0.9390 0.070 Uiso 1 1 calc R . .
C66 C 0.3846(7) 0.7258(3) 0.8468(4) 0.038(2) Uani 1 1 d . . .
H66 H 0.3162 0.7108 0.8514 0.046 Uiso 1 1 calc R . .
C67 C 0.3670(7) 0.6715(3) 0.7345(4) 0.034(2) Uani 1 1 d . . .
O71 O 0.3240(5) 0.4797(3) 0.8135(3) 0.0597(18) Uani 1 1 d . . .
O72 O 0.4661(4) 0.4807(2) 0.7629(3) 0.0424(15) Uani 1 1 d . . .
C71 C 0.3080(6) 0.4270(3) 0.7094(4) 0.028(2) Uani 1 1 d . . .
C72 C 0.2040(8) 0.4090(3) 0.7042(4) 0.045(2) Uani 1 1 d . . .
H72 H 0.1698 0.4198 0.7413 0.055 Uiso 1 1 calc R . .
C73 C 0.1439(8) 0.3771(4) 0.6516(5) 0.043(2) Uani 1 1 d . . .
H73 H 0.0698 0.3668 0.6502 0.051 Uiso 1 1 calc R . .
C74 C 0.1983(9) 0.3599(4) 0.5986(6) 0.056(3) Uani 1 1 d . . .
H74 H 0.1602 0.3377 0.5598 0.067 Uiso 1 1 calc R . .
C75 C 0.3054(9) 0.3751(4) 0.6029(5) 0.056(3) Uani 1 1 d . . .
H75 H 0.3420 0.3615 0.5684 0.067 Uiso 1 1 calc R . .
C76 C 0.3603(8) 0.4092(3) 0.6553(5) 0.046(2) Uani 1 1 d . . .
H76 H 0.4332 0.4211 0.6559 0.055 Uiso 1 1 calc R . .
C77 C 0.3677(7) 0.4647(4) 0.7662(5) 0.035(2) Uani 1 1 d . . .
O81 O -0.0277(5) 0.4850(3) 0.7174(3) 0.0575(18) Uani 1 1 d . . .
O82 O -0.1152(5) 0.4810(3) 0.8057(3) 0.0549(17) Uani 1 1 d . . .
C81 C -0.1880(6) 0.4288(3) 0.7014(4) 0.027(2) Uani 1 1 d . . .
C82 C -0.2672(7) 0.4082(4) 0.7321(5) 0.046(2) Uani 1 1 d . . .
H82A H -0.2668 0.4174 0.7804 0.055 Uiso 1 1 calc R . .
C83 C -0.3471(8) 0.3742(4) 0.6936(5) 0.055(3) Uani 1 1 d . . .
H83 H -0.4040 0.3611 0.7145 0.066 Uiso 1 1 calc R . .
C84 C -0.3454(8) 0.3590(4) 0.6254(5) 0.055(3) Uani 1 1 d . . .
H84 H -0.4007 0.3350 0.5992 0.066 Uiso 1 1 calc R . .
C85 C -0.2630(8) 0.3785(4) 0.5938(5) 0.044(2) Uani 1 1 d . . .
H85 H -0.2610 0.3674 0.5466 0.052 Uiso 1 1 calc R . .
C86 C -0.1850(7) 0.4139(3) 0.6318(4) 0.040(2) Uani 1 1 d . . .
H86 H -0.1292 0.4281 0.6107 0.048 Uiso 1 1 calc R . .
C87 C -0.1007(7) 0.4672(4) 0.7421(5) 0.036(2) Uani 1 1 d . . .
O91 O 0.4904(5) 0.4838(3) 0.0521(3) 0.0607(18) Uani 1 1 d . . .
O92 O 0.4183(4) 0.4686(2) 0.1447(3) 0.0494(16) Uani 1 1 d . . .
C91 C 0.3335(7) 0.4250(3) 0.0355(4) 0.031(2) Uani 1 1 d . . .
C92 C 0.2534(7) 0.4043(4) 0.0630(5) 0.040(2) Uani 1 1 d . . .
H92 H 0.2545 0.4118 0.1118 0.048 Uiso 1 1 calc R . .
C93 C 0.1705(7) 0.3729(4) 0.0239(5) 0.053(3) Uani 1 1 d . . .
H93 H 0.1110 0.3612 0.0433 0.064 Uiso 1 1 calc R . .
C94 C 0.1753(8) 0.3584(4) -0.0456(6) 0.062(3) Uani 1 1 d . . .
H94 H 0.1196 0.3353 -0.0733 0.075 Uiso 1 1 calc R . .
C95 C 0.2584(8) 0.3767(3) -0.0744(5) 0.040(2) Uani 1 1 d . . .
H95 H 0.2601 0.3667 -0.1220 0.048 Uiso 1 1 calc R . .
C96 C 0.3392(7) 0.4096(3) -0.0346(4) 0.035(2) Uani 1 1 d . . .
H96 H 0.3984 0.4220 -0.0539 0.042 Uiso 1 1 calc R . .
C97 C 0.4243(7) 0.4618(3) 0.0796(5) 0.038(2) Uani 1 1 d . . .
O101 O -0.1387(4) 0.4790(3) 0.1401(3) 0.0528(17) Uani 1 1 d . . .
O102 O -0.0028(4) 0.4767(2) 0.0849(3) 0.0453(16) Uani 1 1 d . . .
C101 C -0.1677(8) 0.4259(4) 0.0355(4) 0.036(2) Uani 1 1 d . . .
C102 C -0.2661(8) 0.4050(4) 0.0395(5) 0.046(2) Uani 1 1 d . . .
H102 H -0.2917 0.4134 0.0811 0.055 Uiso 1 1 calc R . .
C103 C -0.3317(9) 0.3727(4) -0.0114(5) 0.051(3) Uani 1 1 d . . .
H103 H -0.4028 0.3609 -0.0078 0.062 Uiso 1 1 calc R . .
C104 C -0.2868(8) 0.3578(4) -0.0706(6) 0.052(3) Uani 1 1 d . . .
H104 H -0.3292 0.3353 -0.1077 0.063 Uiso 1 1 calc R . .
C105 C -0.1858(8) 0.3747(3) -0.0750(5) 0.049(3) Uani 1 1 d . . .
H105 H -0.1560 0.3627 -0.1136 0.058 Uiso 1 1 calc R . .
C106 C -0.1267(7) 0.4090(3) -0.0242(4) 0.037(2) Uani 1 1 d . . .
H106 H -0.0567 0.4219 -0.0286 0.044 Uiso 1 1 calc R . .
C107 C -0.1004(7) 0.4626(4) 0.0899(4) 0.038(2) Uani 1 1 d . . .
C111 C 0.3214(7) 0.4298(3) 0.3810(4) 0.027(2) Uani 1 1 d . . .
O111 O 0.3384(5) 0.4918(3) 0.4777(3) 0.0558(17) Uani 1 1 d . . .
O112 O 0.4839(4) 0.4821(2) 0.4314(3) 0.0413(14) Uani 1 1 d . . .
C112 C 0.2284(8) 0.4045(4) 0.3901(6) 0.056(3) Uani 1 1 d . . .
H112 H 0.2034 0.4122 0.4322 0.067 Uiso 1 1 calc R . .
C113 C 0.1699(9) 0.3683(4) 0.3408(7) 0.073(3) Uani 1 1 d . . .
H113 H 0.1038 0.3519 0.3473 0.088 Uiso 1 1 calc R . .
C114 C 0.2109(9) 0.3562(4) 0.2798(6) 0.063(3) Uani 1 1 d . . .
H114 H 0.1708 0.3318 0.2443 0.076 Uiso 1 1 calc R . .
C115 C 0.3031(9) 0.3778(3) 0.2713(5) 0.054(3) Uani 1 1 d . . .
H115 H 0.3302 0.3679 0.2308 0.065 Uiso 1 1 calc R . .
C116 C 0.3615(7) 0.4149(3) 0.3205(4) 0.039(2) Uani 1 1 d . . .
H116 H 0.4283 0.4304 0.3137 0.047 Uiso 1 1 calc R . .
C117 C 0.3845(8) 0.4713(4) 0.4334(5) 0.041(2) Uani 1 1 d . . .
O121 O -0.1311(5) 0.4612(3) 0.4872(3) 0.0629(19) Uani 1 1 d . . .
O122 O -0.0257(4) 0.4860(2) 0.4147(3) 0.0412(15) Uani 1 1 d . . .
C121 C -0.1776(7) 0.4245(3) 0.3695(4) 0.034(2) Uani 1 1 d . . .
C122 C -0.2763(8) 0.4037(4) 0.3729(5) 0.046(2) Uani 1 1 d . . .
H122 H -0.3015 0.4097 0.4152 0.055 Uiso 1 1 calc R . .
C123 C -0.3420(9) 0.3742(4) 0.3182(6) 0.053(3) Uani 1 1 d . . .
H123 H -0.4144 0.3632 0.3199 0.063 Uiso 1 1 calc R . .
C124 C -0.2985(10) 0.3609(4) 0.2597(6) 0.067(3) Uani 1 1 d . . .
H124 H -0.3400 0.3395 0.2211 0.080 Uiso 1 1 calc R . .
C125 C -0.1970(10) 0.3789(4) 0.2587(6) 0.075(3) Uani 1 1 d . . .
H125 H -0.1678 0.3683 0.2193 0.090 Uiso 1 1 calc R . .
C126 C -0.1337(8) 0.4107(3) 0.3094(5) 0.047(2) Uani 1 1 d . . .
H126 H -0.0633 0.4235 0.3056 0.056 Uiso 1 1 calc R . .
C127 C -0.1090(7) 0.4588(3) 0.4297(4) 0.033(2) Uani 1 1 d . . .
N131 N 0.6547(5) 0.6022(2) 0.9767(3) 0.0252(15) Uani 1 1 d . . .
H13M H 0.6873 0.6230 1.0169 0.038 Uiso 1 1 calc R . .
N132 N 0.5637(5) 0.5458(3) 0.8681(3) 0.0294(16) Uani 1 1 d . . .
H13N H 0.5296 0.5252 0.8279 0.044 Uiso 1 1 calc R . .
C131 C 0.5335(5) 0.6000(3) 0.9685(4) 0.040(2) Uani 1 1 d . . .
H13B H 0.5035 0.6375 0.9682 0.048 Uiso 1 1 calc R . .
H13A H 0.5168 0.5798 1.0095 0.048 Uiso 1 1 calc R . .
C132 C 0.4802(6) 0.5712(3) 0.8985(4) 0.043(2) Uani 1 1 d . . .
H13C H 0.4281 0.5430 0.9074 0.051 Uiso 1 1 calc R . .
H13D H 0.4376 0.5980 0.8638 0.051 Uiso 1 1 calc R . .
C133 C 0.6335(6) 0.5888(3) 0.8468(4) 0.039(2) Uani 1 1 d . . .
H13F H 0.5892 0.6099 0.8057 0.047 Uiso 1 1 calc R . .
H13E H 0.6962 0.5717 0.8316 0.047 Uiso 1 1 calc R . .
C134 C 0.6780(6) 0.6276(3) 0.9113(4) 0.036(2) Uani 1 1 d . . .
H13H H 0.7587 0.6330 0.9182 0.043 Uiso 1 1 calc R . .
H13G H 0.6411 0.6636 0.9022 0.043 Uiso 1 1 calc R . .
C135 C 0.7010(6) 0.5454(3) 0.9855(4) 0.0372(19) Uani 1 1 d . . .
H13I H 0.6947 0.5299 1.0321 0.045 Uiso 1 1 calc R . .
H13J H 0.7803 0.5460 0.9848 0.045 Uiso 1 1 calc R . .
C136 C 0.6347(6) 0.5097(3) 0.9226(4) 0.040(2) Uani 1 1 d . . .
H13L H 0.6864 0.4891 0.9005 0.048 Uiso 1 1 calc R . .
H13K H 0.5883 0.4831 0.9409 0.048 Uiso 1 1 calc R . .
N141 N 0.1852(5) 0.6031(3) 0.9551(3) 0.0330(17) Uani 1 1 d . . .
H14M H 0.2390 0.6256 0.9832 0.050 Uiso 1 1 calc R . .
N142 N 0.0401(5) 0.5420(3) 0.8790(3) 0.0296(16) Uani 1 1 d . . .
H14N H -0.0138 0.5196 0.8510 0.044 Uiso 1 1 calc R . .
C141 C 0.0775(5) 0.6139(3) 0.9705(4) 0.047(2) Uani 1 1 d . . .
H14B H 0.0569 0.6527 0.9598 0.057 Uiso 1 1 calc R . .
H14A H 0.0824 0.6074 1.0222 0.057 Uiso 1 1 calc R . .
C142 C -0.0114(6) 0.5766(3) 0.9247(4) 0.047(2) Uani 1 1 d . . .
H14C H -0.0445 0.5534 0.9564 0.056 Uiso 1 1 calc R . .
H14D H -0.0710 0.5990 0.8943 0.056 Uiso 1 1 calc R . .
C143 C 0.0870(7) 0.5770(3) 0.8315(4) 0.050(2) Uani 1 1 d . . .
H14E H 0.0281 0.6003 0.8020 0.060 Uiso 1 1 calc R . .
H14F H 0.1178 0.5539 0.7986 0.060 Uiso 1 1 calc R . .
C144 C 0.1784(6) 0.6129(3) 0.8769(4) 0.0392(19) Uani 1 1 d . . .
H14G H 0.2502 0.6039 0.8661 0.047 Uiso 1 1 calc R . .
H14H H 0.1619 0.6519 0.8652 0.047 Uiso 1 1 calc R . .
C145 C 0.2149(5) 0.5451(3) 0.9706(4) 0.0344(18) Uani 1 1 d . . .
H14I H 0.2190 0.5372 1.0219 0.041 Uiso 1 1 calc R . .
H14J H 0.2886 0.5378 0.9617 0.041 Uiso 1 1 calc R . .
C146 C 0.1283(6) 0.5076(3) 0.9228(4) 0.044(2) Uani 1 1 d . . .
H14L H 0.1632 0.4854 0.8912 0.053 Uiso 1 1 calc R . .
H14K H 0.0967 0.4824 0.9531 0.053 Uiso 1 1 calc R . .
N151 N 0.7120(5) 0.5963(3) 0.2897(3) 0.0370(18) Uani 1 1 d . . .
H15M H 0.7658 0.6191 0.3170 0.055 Uiso 1 1 calc R . .
N152 N 0.5660(5) 0.5343(3) 0.2146(3) 0.0352(18) Uani 1 1 d . . .
H15N H 0.5116 0.5117 0.1873 0.053 Uiso 1 1 calc R . .
C151 C 0.6624(6) 0.5630(3) 0.3370(4) 0.045(2) Uani 1 1 d . . .
H15B H 0.6309 0.5870 0.3686 0.054 Uiso 1 1 calc R . .
H15A H 0.7197 0.5396 0.3677 0.054 Uiso 1 1 calc R . .
C152 C 0.5708(5) 0.5272(3) 0.2910(4) 0.043(2) Uani 1 1 d . . .
H15C H 0.5855 0.4883 0.3043 0.052 Uiso 1 1 calc R . .
H15D H 0.4986 0.5373 0.3004 0.052 Uiso 1 1 calc R . .
C153 C 0.6760(5) 0.5194(3) 0.2025(4) 0.041(2) Uani 1 1 d . . .
H15F H 0.6736 0.5214 0.1505 0.049 Uiso 1 1 calc R . .
H15E H 0.6951 0.4814 0.2189 0.049 Uiso 1 1 calc R . .
C154 C 0.7633(6) 0.5588(3) 0.2443(4) 0.050(2) Uani 1 1 d . . .
H15H H 0.8245 0.5379 0.2756 0.060 Uiso 1 1 calc R . .
H15G H 0.7941 0.5807 0.2103 0.060 Uiso 1 1 calc R . .
C155 C 0.6281(6) 0.6287(3) 0.2413(4) 0.042(2) Uani 1 1 d . . .
H15J H 0.6635 0.6523 0.2114 0.051 Uiso 1 1 calc R . .
H15I H 0.5903 0.6525 0.2696 0.051 Uiso 1 1 calc R . .
C156 C 0.5430(6) 0.5909(3) 0.1925(4) 0.038(2) Uani 1 1 d . . .
H15K H 0.4674 0.6008 0.1959 0.046 Uiso 1 1 calc R . .
H15L H 0.5470 0.5954 0.1418 0.046 Uiso 1 1 calc R . .
N161 N 0.1845(5) 0.5931(3) 0.3011(3) 0.0297(17) Uani 1 1 d . . .
H16M H 0.2172 0.6146 0.3406 0.045 Uiso 1 1 calc R . .
N162 N 0.0958(5) 0.5340(3) 0.1923(3) 0.0384(18) Uani 1 1 d . . .
H16N H 0.0612 0.5127 0.1529 0.058 Uiso 1 1 calc R . .
C161 C 0.1186(6) 0.5486(3) 0.3223(4) 0.0315(19) Uani 1 1 d . . .
H16B H 0.0546 0.5642 0.3376 0.038 Uiso 1 1 calc R . .
H16A H 0.1647 0.5282 0.3634 0.038 Uiso 1 1 calc R . .
C162 C 0.0779(6) 0.5103(3) 0.2596(4) 0.035(2) Uani 1 1 d . . .
H16C H 0.1178 0.4750 0.2694 0.042 Uiso 1 1 calc R . .
H16D H -0.0020 0.5030 0.2538 0.042 Uiso 1 1 calc R . .
C163 C 0.2156(5) 0.5366(3) 0.1983(4) 0.037(2) Uani 1 1 d . . .
H16F H 0.2302 0.5570 0.1569 0.044 Uiso 1 1 calc R . .
H16E H 0.2460 0.4992 0.1980 0.044 Uiso 1 1 calc R . .
C164 C 0.2721(6) 0.5660(3) 0.2695(4) 0.036(2) Uani 1 1 d . . .
H16G H 0.3145 0.5391 0.3042 0.043 Uiso 1 1 calc R . .
H16H H 0.3244 0.5939 0.2601 0.043 Uiso 1 1 calc R . .
C165 C 0.1124(6) 0.6262(3) 0.2451(4) 0.038(2) Uani 1 1 d . . .
H16J H 0.1576 0.6527 0.2257 0.045 Uiso 1 1 calc R . .
H16I H 0.0596 0.6469 0.2661 0.045 Uiso 1 1 calc R . .
C166 C 0.0494(6) 0.5902(3) 0.1851(4) 0.034(2) Uani 1 1 d . . .
H16K H -0.0296 0.5890 0.1864 0.041 Uiso 1 1 calc R . .
H16L H 0.0538 0.6058 0.1382 0.041 Uiso 1 1 calc R . .
N171 N 0.6730(5) 0.5985(2) 0.6460(3) 0.0264(15) Uani 1 1 d . . .
H17M H 0.7074 0.6192 0.6859 0.040 Uiso 1 1 calc R . .
N172 N 0.5783(5) 0.5423(3) 0.5384(3) 0.0341(17) Uani 1 1 d . . .
H17N H 0.5432 0.5216 0.4986 0.051 Uiso 1 1 calc R . .
C171 C 0.6077(6) 0.5530(3) 0.6680(4) 0.0372(19) Uani 1 1 d . . .
H17B H 0.5462 0.5684 0.6863 0.045 Uiso 1 1 calc R . .
H17A H 0.6559 0.5315 0.7072 0.045 Uiso 1 1 calc R . .
C172 C 0.5612(6) 0.5158(3) 0.6036(4) 0.036(2) Uani 1 1 d . . .
H17C H 0.5993 0.4800 0.6106 0.044 Uiso 1 1 calc R . .
H17D H 0.4812 0.5095 0.5989 0.044 Uiso 1 1 calc R . .
C173 C 0.6988(5) 0.5443(3) 0.5416(4) 0.0382(19) Uani 1 1 d . . .
H17F H 0.7117 0.5644 0.4996 0.046 Uiso 1 1 calc R . .
H17E H 0.7284 0.5068 0.5410 0.046 Uiso 1 1 calc R . .
C174 C 0.7576(6) 0.5737(3) 0.6121(4) 0.038(2) Uani 1 1 d . . .
H17G H 0.8033 0.5472 0.6457 0.045 Uiso 1 1 calc R . .
H17H H 0.8070 0.6026 0.6015 0.045 Uiso 1 1 calc R . .
C175 C 0.5972(6) 0.6329(3) 0.5929(4) 0.0325(19) Uani 1 1 d . . .
H17J H 0.6398 0.6611 0.5741 0.039 Uiso 1 1 calc R . .
H17I H 0.5444 0.6516 0.6161 0.039 Uiso 1 1 calc R . .
C176 C 0.5332(6) 0.5965(3) 0.5304(4) 0.039(2) Uani 1 1 d . . .
H17K H 0.4539 0.5953 0.5307 0.047 Uiso 1 1 calc R . .
H17L H 0.5394 0.6121 0.4838 0.047 Uiso 1 1 calc R . .
N181 N 0.1688(5) 0.6031(2) 0.6298(3) 0.0259(15) Uani 1 1 d . . .
H18M H 0.2030 0.6240 0.6696 0.039 Uiso 1 1 calc R . .
N182 N 0.0735(5) 0.5470(3) 0.5217(3) 0.0330(17) Uani 1 1 d . . .
H18N H 0.0376 0.5264 0.4820 0.049 Uiso 1 1 calc R . .
C181 C 0.0482(6) 0.6002(3) 0.6239(4) 0.039(2) Uani 1 1 d . . .
H18B H 0.0170 0.6375 0.6228 0.047 Uiso 1 1 calc R . .
H18A H 0.0339 0.5806 0.6660 0.047 Uiso 1 1 calc R . .
C182 C -0.0061(6) 0.5699(3) 0.5550(4) 0.037(2) Uani 1 1 d . . .
H18C H -0.0537 0.5404 0.5662 0.045 Uiso 1 1 calc R . .
H18D H -0.0539 0.5955 0.5211 0.045 Uiso 1 1 calc R . .
C183 C 0.1409(6) 0.5905(3) 0.4979(4) 0.038(2) Uani 1 1 d . . .
H18F H 0.0945 0.6117 0.4576 0.046 Uiso 1 1 calc R . .
H18E H 0.2028 0.5739 0.4813 0.046 Uiso 1 1 calc R . .
C184 C 0.1864(7) 0.6286(3) 0.5633(4) 0.039(2) Uani 1 1 d . . .
H18G H 0.2664 0.6350 0.5684 0.047 Uiso 1 1 calc R . .
H18H H 0.1480 0.6643 0.5553 0.047 Uiso 1 1 calc R . .
C185 C 0.2157(6) 0.5467(3) 0.6366(4) 0.039(2) Uani 1 1 d . . .
H18I H 0.2127 0.5309 0.6837 0.047 Uiso 1 1 calc R . .
H18J H 0.2942 0.5479 0.6341 0.047 Uiso 1 1 calc R . .
C186 C 0.1480(6) 0.5106(3) 0.5748(4) 0.041(2) Uani 1 1 d . . .
H18L H 0.1985 0.4905 0.5512 0.049 Uiso 1 1 calc R . .
H18K H 0.1035 0.4836 0.5942 0.049 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C16 C11 C12 119.9(8) . . ?
C16 C11 C17 123.2(7) . . ?
C12 C11 C17 116.7(7) . . ?
C13 C12 C11 116.1(8) . . ?
C13 C12 H12 122.0 . . ?
C11 C12 H12 122.0 . . ?
C14 C13 C12 123.3(9) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C15 120.3(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.1(9) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C11 C16 C15 121.2(9) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O11 C17 O12 125.3(7) . . ?
O11 C17 C11 121.5(8) . . ?
O12 C17 C11 113.2(7) . . ?
C26 C21 C22 118.2(7) . . ?
C26 C21 C27 121.5(8) . . ?
C22 C21 C27 119.7(8) . . ?
C21 C22 C23 118.7(8) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.5(10) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 119.0(9) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 121.8(9) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
O21 C27 O22 123.3(8) . . ?
O21 C27 C21 120.6(8) . . ?
O22 C27 C21 116.0(8) . . ?
C36 C31 C32 118.3(8) . . ?
C36 C31 C37 121.8(9) . . ?
C32 C31 C37 119.8(8) . . ?
C33 C32 C31 119.7(9) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.4(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.2(10) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.9(10) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 119.2(9) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
O31 C37 O32 125.2(8) . . ?
O31 C37 C31 118.4(9) . . ?
O32 C37 C31 116.4(8) . . ?
C46 C41 C42 119.7(8) . . ?
C46 C41 C47 123.1(9) . . ?
C42 C41 C47 116.8(9) . . ?
C43 C42 C41 115.6(9) . . ?
C43 C42 H42 122.2 . . ?
C41 C42 H42 122.2 . . ?
C44 C43 C42 122.9(10) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C43 C44 C45 122.1(10) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 117.3(9) . . ?
C44 C45 H45 121.3 . . ?
C46 C45 H45 121.3 . . ?
C41 C46 C45 122.2(9) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
O41 C47 O42 124.1(8) . . ?
O41 C47 C41 121.5(9) . . ?
O42 C47 C41 114.4(8) . . ?
C56 C51 C52 117.8(8) . . ?
C56 C51 C57 123.8(8) . . ?
C52 C51 C57 117.9(8) . . ?
C53 C52 C51 118.6(9) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C54 C53 C52 121.6(10) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 121.2(10) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56 C55 C54 116.5(9) . . ?
C56 C55 H55 121.8 . . ?
C54 C55 H55 121.8 . . ?
C51 C56 C55 123.9(9) . . ?
C51 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
O51 C57 O52 126.1(8) . . ?
O51 C57 C51 119.9(8) . . ?
O52 C57 C51 114.0(8) . . ?
C66 C61 C62 119.7(8) . . ?
C66 C61 C67 123.3(8) . . ?
C62 C61 C67 116.8(8) . . ?
C63 C62 C61 116.9(8) . . ?
C63 C62 H62 121.5 . . ?
C61 C62 H62 121.5 . . ?
C64 C63 C62 121.8(9) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C63 C64 C65 120.0(9) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 119.0(9) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C61 C66 C65 122.5(9) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
O61 C67 O62 124.5(8) . . ?
O61 C67 C61 122.2(8) . . ?
O62 C67 C61 113.3(7) . . ?
C72 C71 C76 116.6(8) . . ?
C72 C71 C77 124.1(8) . . ?
C76 C71 C77 119.3(7) . . ?
C71 C72 C73 126.4(9) . . ?
C71 C72 H72 116.8 . . ?
C73 C72 H72 116.8 . . ?
C72 C73 C74 115.6(9) . . ?
C72 C73 H73 122.2 . . ?
C74 C73 H73 122.2 . . ?
C75 C74 C73 120.5(9) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 121.4(9) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C71 119.4(9) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
O71 C77 O72 122.7(8) . . ?
O71 C77 C71 119.8(7) . . ?
O72 C77 C71 117.4(8) . . ?
C82 C81 C86 120.5(8) . . ?
C82 C81 C87 121.0(8) . . ?
C86 C81 C87 118.5(8) . . ?
C81 C82 C83 120.0(9) . . ?
C81 C82 H82A 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C84 C83 C82 120.2(10) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 120.4(9) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 119.2(9) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C85 C86 C81 119.6(9) . . ?
C85 C86 H86 120.2 . . ?
C81 C86 H86 120.2 . . ?
O81 C87 O82 123.8(8) . . ?
O81 C87 C81 122.9(8) . . ?
O82 C87 C81 113.3(7) . . ?
C92 C91 C96 119.3(8) . . ?
C92 C91 C97 121.9(8) . . ?
C96 C91 C97 118.7(8) . . ?
C91 C92 C93 122.5(9) . . ?
C91 C92 H92 118.7 . . ?
C93 C92 H92 118.7 . . ?
C92 C93 C94 117.9(9) . . ?
C92 C93 H93 121.0 . . ?
C94 C93 H93 121.0 . . ?
C95 C94 C93 121.1(9) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.4 . . ?
C94 C95 C96 119.8(8) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C95 C96 C91 119.1(8) . . ?
C95 C96 H96 120.5 . . ?
C91 C96 H96 120.5 . . ?
O91 C97 O92 125.1(8) . . ?
O91 C97 C91 120.9(8) . . ?
O92 C97 C91 113.9(8) . . ?
C102 C101 C106 116.4(8) . . ?
C102 C101 C107 124.1(8) . . ?
C106 C101 C107 119.5(8) . . ?
C101 C102 C103 125.1(9) . . ?
C101 C102 H102 117.5 . . ?
C103 C102 H102 117.5 . . ?
C102 C103 C104 115.8(9) . . ?
C102 C103 H103 122.1 . . ?
C104 C103 H103 122.1 . . ?
C105 C104 C103 121.6(9) . . ?
C105 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C104 C105 C106 119.7(9) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C105 C106 C101 121.2(8) . . ?
C105 C106 H106 119.4 . . ?
C101 C106 H106 119.4 . . ?
O101 C107 O102 121.2(8) . . ?
O101 C107 C101 119.0(8) . . ?
O102 C107 C101 119.8(8) . . ?
C112 C111 C116 117.9(9) . . ?
C112 C111 C117 123.0(8) . . ?
C116 C111 C117 119.1(8) . . ?
C111 C112 C113 122.2(10) . . ?
C111 C112 H112 118.9 . . ?
C113 C112 H112 118.9 . . ?
C112 C113 C114 117.9(10) . . ?
C112 C113 H113 121.1 . . ?
C114 C113 H113 121.1 . . ?
C115 C114 C113 121.4(10) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C114 C115 C116 120.9(9) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C111 119.7(8) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
O111 C117 O112 123.4(8) . . ?
O111 C117 C111 118.3(8) . . ?
O112 C117 C111 118.2(8) . . ?
C122 C121 C126 118.8(8) . . ?
C122 C121 C127 121.7(8) . . ?
C126 C121 C127 119.3(8) . . ?
C121 C122 C123 123.0(9) . . ?
C121 C122 H122 118.5 . . ?
C123 C122 H122 118.5 . . ?
C122 C123 C124 117.5(10) . . ?
C122 C123 H123 121.3 . . ?
C124 C123 H123 121.3 . . ?
C125 C124 C123 119.0(10) . . ?
C125 C124 H124 120.5 . . ?
C123 C124 H124 120.5 . . ?
C126 C125 C124 124.8(11) . . ?
C126 C125 H125 117.6 . . ?
C124 C125 H125 117.6 . . ?
C125 C126 C121 116.6(9) . . ?
C125 C126 H126 121.7 . . ?
C121 C126 H126 121.7 . . ?
O121 C127 O122 122.9(8) . . ?
O121 C127 C121 120.9(8) . . ?
O122 C127 C121 116.2(7) . . ?
C131 N131 C134 109.2(6) . . ?
C131 N131 C135 109.4(6) . . ?
C134 N131 C135 109.4(6) . . ?
C131 N131 H13M 109.6 . . ?
C134 N131 H13M 109.6 . . ?
C135 N131 H13M 109.6 . . ?
C132 N132 C133 109.3(6) . . ?
C132 N132 C136 109.6(6) . . ?
C133 N132 C136 109.0(6) . . ?
C132 N132 H13N 109.6 . . ?
C133 N132 H13N 109.6 . . ?
C136 N132 H13N 109.6 . . ?
N131 C131 C132 109.0(5) . . ?
N131 C131 H13B 109.9 . . ?
C132 C131 H13B 109.9 . . ?
N131 C131 H13A 109.9 . . ?
C132 C131 H13A 109.9 . . ?
H13B C131 H13A 108.3 . . ?
N132 C132 C131 110.6(6) . . ?
N132 C132 H13C 109.5 . . ?
C131 C132 H13C 109.5 . . ?
N132 C132 H13D 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 108.1 . . ?
N132 C133 C134 109.6(5) . . ?
N132 C133 H13F 109.8 . . ?
C134 C133 H13F 109.8 . . ?
N132 C133 H13E 109.8 . . ?
C134 C133 H13E 109.8 . . ?
H13F C133 H13E 108.2 . . ?
N131 C134 C133 108.1(6) . . ?
N131 C134 H13H 110.1 . . ?
C133 C134 H13H 110.1 . . ?
N131 C134 H13G 110.1 . . ?
C133 C134 H13G 110.1 . . ?
H13H C134 H13G 108.4 . . ?
N131 C135 C136 108.4(5) . . ?
N131 C135 H13I 110.0 . . ?
C136 C135 H13I 110.0 . . ?
N131 C135 H13J 110.0 . . ?
C136 C135 H13J 110.0 . . ?
H13I C135 H13J 108.4 . . ?
N132 C136 C135 109.0(6) . . ?
N132 C136 H13L 109.9 . . ?
C135 C136 H13L 109.9 . . ?
N132 C136 H13K 109.9 . . ?
C135 C136 H13K 109.9 . . ?
H13L C136 H13K 108.3 . . ?
C141 N141 C145 109.3(6) . . ?
C141 N141 C144 109.9(6) . . ?
C145 N141 C144 107.8(6) . . ?
C141 N141 H14M 109.9 . . ?
C145 N141 H14M 109.9 . . ?
C144 N141 H14M 109.9 . . ?
C143 N142 C142 109.3(6) . . ?
C143 N142 C146 109.4(6) . . ?
C142 N142 C146 111.2(6) . . ?
C143 N142 H14N 109.0 . . ?
C142 N142 H14N 109.0 . . ?
C146 N142 H14N 109.0 . . ?
N141 C141 C142 110.2(6) . . ?
N141 C141 H14B 109.6 . . ?
C142 C141 H14B 109.6 . . ?
N141 C141 H14A 109.6 . . ?
C142 C141 H14A 109.6 . . ?
H14B C141 H14A 108.1 . . ?
N142 C142 C141 108.9(6) . . ?
N142 C142 H14C 109.9 . . ?
C141 C142 H14C 109.9 . . ?
N142 C142 H14D 109.9 . . ?
C141 C142 H14D 109.9 . . ?
H14C C142 H14D 108.3 . . ?
N142 C143 C144 109.5(6) . . ?
N142 C143 H14E 109.8 . . ?
C144 C143 H14E 109.8 . . ?
N142 C143 H14F 109.8 . . ?
C144 C143 H14F 109.8 . . ?
H14E C143 H14F 108.2 . . ?
N141 C144 C143 109.3(6) . . ?
N141 C144 H14G 109.8 . . ?
C143 C144 H14G 109.8 . . ?
N141 C144 H14H 109.8 . . ?
C143 C144 H14H 109.8 . . ?
H14G C144 H14H 108.3 . . ?
N141 C145 C146 110.3(5) . . ?
N141 C145 H14I 109.6 . . ?
C146 C145 H14I 109.6 . . ?
N141 C145 H14J 109.6 . . ?
C146 C145 H14J 109.6 . . ?
H14I C145 H14J 108.1 . . ?
N142 C146 C145 108.4(6) . . ?
N142 C146 H14L 110.0 . . ?
C145 C146 H14L 110.0 . . ?
N142 C146 H14K 110.0 . . ?
C145 C146 H14K 110.0 . . ?
H14L C146 H14K 108.4 . . ?
C155 N151 C151 110.7(6) . . ?
C155 N151 C154 107.7(6) . . ?
C151 N151 C154 108.7(6) . . ?
C155 N151 H15M 109.9 . . ?
C151 N151 H15M 109.9 . . ?
C154 N151 H15M 109.9 . . ?
C156 N152 C152 111.2(6) . . ?
C156 N152 C153 108.2(6) . . ?
C152 N152 C153 108.1(6) . . ?
C156 N152 H15N 109.8 . . ?
C152 N152 H15N 109.8 . . ?
C153 N152 H15N 109.8 . . ?
N151 C151 C152 109.2(6) . . ?
N151 C151 H15B 109.8 . . ?
C152 C151 H15B 109.8 . . ?
N151 C151 H15A 109.8 . . ?
C152 C151 H15A 109.8 . . ?
H15B C151 H15A 108.3 . . ?
N152 C152 C151 110.6(6) . . ?
N152 C152 H15C 109.5 . . ?
C151 C152 H15C 109.5 . . ?
N152 C152 H15D 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 108.1 . . ?
N152 C153 C154 109.2(6) . . ?
N152 C153 H15F 109.8 . . ?
C154 C153 H15F 109.8 . . ?
N152 C153 H15E 109.8 . . ?
C154 C153 H15E 109.8 . . ?
H15F C153 H15E 108.3 . . ?
N151 C154 C153 109.8(5) . . ?
N151 C154 H15H 109.7 . . ?
C153 C154 H15H 109.7 . . ?
N151 C154 H15G 109.7 . . ?
C153 C154 H15G 109.7 . . ?
H15H C154 H15G 108.2 . . ?
N151 C155 C156 110.0(6) . . ?
N151 C155 H15J 109.7 . . ?
C156 C155 H15J 109.7 . . ?
N151 C155 H15I 109.7 . . ?
C156 C155 H15I 109.7 . . ?
H15J C155 H15I 108.2 . . ?
N152 C156 C155 109.6(5) . . ?
N152 C156 H15K 109.7 . . ?
C155 C156 H15K 109.7 . . ?
N152 C156 H15L 109.7 . . ?
C155 C156 H15L 109.7 . . ?
H15K C156 H15L 108.2 . . ?
C165 N161 C161 109.0(6) . . ?
C165 N161 C164 108.7(6) . . ?
C161 N161 C164 106.7(6) . . ?
C165 N161 H16M 110.8 . . ?
C161 N161 H16M 110.8 . . ?
C164 N161 H16M 110.8 . . ?
C163 N162 C162 108.3(6) . . ?
C163 N162 C166 109.3(6) . . ?
C162 N162 C166 107.9(6) . . ?
C163 N162 H16N 110.4 . . ?
C162 N162 H16N 110.4 . . ?
C166 N162 H16N 110.4 . . ?
N161 C161 C162 109.9(6) . . ?
N161 C161 H16B 109.7 . . ?
C162 C161 H16B 109.7 . . ?
N161 C161 H16A 109.7 . . ?
C162 C161 H16A 109.7 . . ?
H16B C161 H16A 108.2 . . ?
N162 C162 C161 110.9(6) . . ?
N162 C162 H16C 109.5 . . ?
C161 C162 H16C 109.5 . . ?
N162 C162 H16D 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16C C162 H16D 108.0 . . ?
N162 C163 C164 109.0(6) . . ?
N162 C163 H16F 109.9 . . ?
C164 C163 H16F 109.9 . . ?
N162 C163 H16E 109.9 . . ?
C164 C163 H16E 109.9 . . ?
H16F C163 H16E 108.3 . . ?
N161 C164 C163 109.6(6) . . ?
N161 C164 H16G 109.7 . . ?
C163 C164 H16G 109.7 . . ?
N161 C164 H16H 109.7 . . ?
C163 C164 H16H 109.7 . . ?
H16G C164 H16H 108.2 . . ?
N161 C165 C166 110.5(6) . . ?
N161 C165 H16J 109.5 . . ?
C166 C165 H16J 109.5 . . ?
N161 C165 H16I 109.5 . . ?
C166 C165 H16I 109.5 . . ?
H16J C165 H16I 108.1 . . ?
N162 C166 C165 110.5(6) . . ?
N162 C166 H16K 109.5 . . ?
C165 C166 H16K 109.5 . . ?
N162 C166 H16L 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16K C166 H16L 108.1 . . ?
C175 N171 C174 109.5(5) . . ?
C175 N171 C171 108.5(5) . . ?
C174 N171 C171 108.1(6) . . ?
C175 N171 H17M 110.2 . . ?
C174 N171 H17M 110.2 . . ?
C171 N171 H17M 110.2 . . ?
C176 N172 C172 111.4(6) . . ?
C176 N172 C173 109.8(6) . . ?
C172 N172 C173 109.4(6) . . ?
C176 N172 H17N 108.7 . . ?
C172 N172 H17N 108.7 . . ?
C173 N172 H17N 108.7 . . ?
N171 C171 C172 109.9(5) . . ?
N171 C171 H17B 109.7 . . ?
C172 C171 H17B 109.7 . . ?
N171 C171 H17A 109.7 . . ?
C172 C171 H17A 109.7 . . ?
H17B C171 H17A 108.2 . . ?
N172 C172 C171 108.6(6) . . ?
N172 C172 H17C 110.0 . . ?
C171 C172 H17C 110.0 . . ?
N172 C172 H17D 110.0 . . ?
C171 C172 H17D 110.0 . . ?
H17C C172 H17D 108.3 . . ?
N172 C173 C174 108.1(5) . . ?
N172 C173 H17F 110.1 . . ?
C174 C173 H17F 110.1 . . ?
N172 C173 H17E 110.1 . . ?
C174 C173 H17E 110.1 . . ?
H17F C173 H17E 108.4 . . ?
N171 C174 C173 109.5(5) . . ?
N171 C174 H17G 109.8 . . ?
C173 C174 H17G 109.8 . . ?
N171 C174 H17H 109.8 . . ?
C173 C174 H17H 109.8 . . ?
H17G C174 H17H 108.2 . . ?
N171 C175 C176 109.2(6) . . ?
N171 C175 H17J 109.8 . . ?
C176 C175 H17J 109.8 . . ?
N171 C175 H17I 109.8 . . ?
C176 C175 H17I 109.8 . . ?
H17J C175 H17I 108.3 . . ?
N172 C176 C175 109.5(5) . . ?
N172 C176 H17K 109.8 . . ?
C175 C176 H17K 109.8 . . ?
N172 C176 H17L 109.8 . . ?
C175 C176 H17L 109.8 . . ?
H17K C176 H17L 108.2 . . ?
C184 N181 C181 108.3(6) . . ?
C184 N181 C185 109.1(6) . . ?
C181 N181 C185 109.3(6) . . ?
C184 N181 H18M 110.0 . . ?
C181 N181 H18M 110.0 . . ?
C185 N181 H18M 110.0 . . ?
C182 N182 C186 108.4(6) . . ?
C182 N182 C183 111.2(6) . . ?
C186 N182 C183 109.3(6) . . ?
C182 N182 H18N 109.3 . . ?
C186 N182 H18N 109.3 . . ?
C183 N182 H18N 109.3 . . ?
N181 C181 C182 108.6(6) . . ?
N181 C181 H18B 110.0 . . ?
C182 C181 H18B 110.0 . . ?
N181 C181 H18A 110.0 . . ?
C182 C181 H18A 110.0 . . ?
H18B C181 H18A 108.4 . . ?
N182 C182 C181 111.7(6) . . ?
N182 C182 H18C 109.3 . . ?
C181 C182 H18C 109.3 . . ?
N182 C182 H18D 109.3 . . ?
C181 C182 H18D 109.3 . . ?
H18C C182 H18D 107.9 . . ?
N182 C183 C184 107.6(6) . . ?
N182 C183 H18F 110.2 . . ?
C184 C183 H18F 110.2 . . ?
N182 C183 H18E 110.2 . . ?
C184 C183 H18E 110.2 . . ?
H18F C183 H18E 108.5 . . ?
N181 C184 C183 110.0(6) . . ?
N181 C184 H18G 109.7 . . ?
C183 C184 H18G 109.7 . . ?
N181 C184 H18H 109.7 . . ?
C183 C184 H18H 109.7 . . ?
H18G C184 H18H 108.2 . . ?
N181 C185 C186 109.3(6) . . ?
N181 C185 H18I 109.8 . . ?
C186 C185 H18I 109.8 . . ?
N181 C185 H18J 109.8 . . ?
C186 C185 H18J 109.8 . . ?
H18I C185 H18J 108.3 . . ?
N182 C186 C185 108.3(6) . . ?
N182 C186 H18L 110.0 . . ?
C185 C186 H18L 110.0 . . ?
N182 C186 H18K 110.0 . . ?
C185 C186 H18K 110.0 . . ?
H18L C186 H18K 108.4 . . ?
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
O11 C17 1.219(9) . ?
O12 C17 1.305(9) . ?
C11 C16 1.346(10) . ?
C11 C12 1.461(10) . ?
C11 C17 1.502(10) . ?
C12 C13 1.419(12) . ?
C12 H12 0.950 . ?
C13 C14 1.311(12) . ?
C13 H13 0.950 . ?
C14 C15 1.413(13) . ?
C14 H14 0.950 . ?
C15 C16 1.406(11) . ?
C15 H15 0.950 . ?
C16 H16 0.950 . ?
O21 C27 1.229(9) . ?
O22 C27 1.292(9) . ?
C21 C26 1.371(11) . ?
C21 C22 1.420(11) . ?
C21 C27 1.490(11) . ?
C22 C23 1.423(11) . ?
C22 H22 0.950 . ?
C23 C24 1.339(12) . ?
C23 H23 0.950 . ?
C24 C25 1.377(13) . ?
C24 H24 0.950 . ?
C25 C26 1.396(13) . ?
C25 H25 0.950 . ?
C26 H26 0.950 . ?
O31 C37 1.242(9) . ?
O32 C37 1.261(10) . ?
C31 C36 1.381(11) . ?
C31 C32 1.416(11) . ?
C31 C37 1.498(11) . ?
C32 C33 1.377(12) . ?
C32 H32 0.950 . ?
C33 C34 1.365(13) . ?
C33 H33 0.950 . ?
C34 C35 1.330(13) . ?
C34 H34 0.950 . ?
C35 C36 1.395(13) . ?
C35 H35 0.950 . ?
C36 H36 0.950 . ?
O41 C47 1.239(9) . ?
O42 C47 1.287(10) . ?
C41 C46 1.374(11) . ?
C41 C42 1.443(11) . ?
C41 C47 1.479(11) . ?
C42 C43 1.437(12) . ?
C42 H42 0.950 . ?
C43 C44 1.315(13) . ?
C43 H43 0.950 . ?
C44 C45 1.400(13) . ?
C44 H44 0.950 . ?
C45 C46 1.406(12) . ?
C45 H45 0.950 . ?
C46 H46 0.950 . ?
O51 C57 1.222(9) . ?
O52 C57 1.279(9) . ?
C51 C56 1.357(10) . ?
C51 C52 1.421(11) . ?
C51 C57 1.489(11) . ?
C52 C53 1.420(12) . ?
C52 H52 0.950 . ?
C53 C54 1.328(14) . ?
C53 H53 0.950 . ?
C54 C55 1.421(14) . ?
C54 H54 0.950 . ?
C55 C56 1.408(11) . ?
C55 H55 0.950 . ?
C56 H56 0.950 . ?
O61 C67 1.232(9) . ?
O62 C67 1.289(9) . ?
C61 C66 1.349(11) . ?
C61 C62 1.430(11) . ?
C61 C67 1.480(11) . ?
C62 C63 1.427(13) . ?
C62 H62 0.950 . ?
C63 C64 1.342(13) . ?
C63 H63 0.950 . ?
C64 C65 1.409(13) . ?
C64 H64 0.950 . ?
C65 C66 1.377(11) . ?
C65 H65 0.950 . ?
C66 H66 0.950 . ?
O71 C77 1.220(9) . ?
O72 C77 1.302(9) . ?
C71 C72 1.348(11) . ?
C71 C76 1.420(11) . ?
C71 C77 1.480(11) . ?
C72 C73 1.348(11) . ?
C72 H72 0.950 . ?
C73 C74 1.413(13) . ?
C73 H73 0.950 . ?
C74 C75 1.367(13) . ?
C74 H74 0.950 . ?
C75 C76 1.357(12) . ?
C75 H75 0.950 . ?
C76 H76 0.950 . ?
O81 C87 1.203(9) . ?
O82 C87 1.318(10) . ?
C81 C82 1.363(11) . ?
C81 C86 1.391(10) . ?
C81 C87 1.502(12) . ?
C82 C83 1.367(12) . ?
C82 H82A 0.950 . ?
C83 C84 1.364(12) . ?
C83 H83 0.950 . ?
C84 C85 1.395(13) . ?
C84 H84 0.950 . ?
C85 C86 1.370(11) . ?
C85 H85 0.950 . ?
C86 H86 0.950 . ?
O91 C97 1.207(9) . ?
O92 C97 1.280(9) . ?
C91 C92 1.335(11) . ?
C91 C96 1.413(11) . ?
C91 C97 1.528(12) . ?
C92 C93 1.356(11) . ?
C92 H92 0.950 . ?
C93 C94 1.392(13) . ?
C93 H93 0.950 . ?
C94 C95 1.362(13) . ?
C94 H94 0.950 . ?
C95 C96 1.366(11) . ?
C95 H95 0.950 . ?
C96 H96 0.950 . ?
O101 C107 1.239(9) . ?
O102 C107 1.288(9) . ?
C101 C102 1.346(11) . ?
C101 C106 1.422(11) . ?
C101 C107 1.472(12) . ?
C102 C103 1.361(12) . ?
C102 H102 0.950 . ?
C103 C104 1.427(13) . ?
C103 H103 0.950 . ?
C104 C105 1.346(12) . ?
C104 H104 0.950 . ?
C105 C106 1.357(11) . ?
C105 H105 0.950 . ?
C106 H106 0.950 . ?
C111 C112 1.361(12) . ?
C111 C116 1.418(10) . ?
C111 C117 1.506(11) . ?
O111 C117 1.241(9) . ?
O112 C117 1.274(9) . ?
C112 C113 1.368(14) . ?
C112 H112 0.950 . ?
C113 C114 1.416(14) . ?
C113 H113 0.950 . ?
C114 C115 1.310(12) . ?
C114 H114 0.950 . ?
C115 C116 1.380(11) . ?
C115 H115 0.950 . ?
C116 H116 0.950 . ?
O121 C127 1.199(9) . ?
O122 C127 1.321(9) . ?
C121 C122 1.346(11) . ?
C121 C126 1.428(11) . ?
C121 C127 1.511(11) . ?
C122 C123 1.367(12) . ?
C122 H122 0.950 . ?
C123 C124 1.396(14) . ?
C123 H123 0.950 . ?
C124 C125 1.342(14) . ?
C124 H124 0.950 . ?
C125 C126 1.340(12) . ?
C125 H125 0.950 . ?
C126 H126 0.950 . ?
N131 C131 1.480(8) . ?
N131 C134 1.488(8) . ?
N131 C135 1.497(9) . ?
N131 H13M 0.930 . ?
N132 C132 1.449(9) . ?
N132 C133 1.483(9) . ?
N132 C136 1.483(9) . ?
N132 H13N 0.930 . ?
C131 C132 1.517(9) . ?
C131 H13B 0.990 . ?
C131 H13A 0.990 . ?
C132 H13C 0.990 . ?
C132 H13D 0.990 . ?
C133 C134 1.549(10) . ?
C133 H13F 0.990 . ?
C133 H13E 0.990 . ?
C134 H13H 0.990 . ?
C134 H13G 0.990 . ?
C135 C136 1.552(9) . ?
C135 H13I 0.990 . ?
C135 H13J 0.990 . ?
C136 H13L 0.990 . ?
C136 H13K 0.990 . ?
N141 C141 1.466(9) . ?
N141 C145 1.477(9) . ?
N141 C144 1.498(9) . ?
N141 H14M 0.930 . ?
N142 C143 1.469(9) . ?
N142 C142 1.471(9) . ?
N142 C146 1.473(9) . ?
N142 H14N 0.930 . ?
C141 C142 1.536(9) . ?
C141 H14B 0.990 . ?
C141 H14A 0.990 . ?
C142 H14C 0.990 . ?
C142 H14D 0.990 . ?
C143 C144 1.530(10) . ?
C143 H14E 0.990 . ?
C143 H14F 0.990 . ?
C144 H14G 0.990 . ?
C144 H14H 0.990 . ?
C145 C146 1.537(9) . ?
C145 H14I 0.990 . ?
C145 H14J 0.990 . ?
C146 H14L 0.990 . ?
C146 H14K 0.990 . ?
N151 C155 1.450(9) . ?
N151 C151 1.461(9) . ?
N151 C154 1.508(9) . ?
N151 H15M 0.930 . ?
N152 C156 1.454(10) . ?
N152 C152 1.460(8) . ?
N152 C153 1.489(8) . ?
N152 H15N 0.930 . ?
C151 C152 1.534(9) . ?
C151 H15B 0.990 . ?
C151 H15A 0.990 . ?
C152 H15C 0.990 . ?
C152 H15D 0.990 . ?
C153 C154 1.525(9) . ?
C153 H15F 0.990 . ?
C153 H15E 0.990 . ?
C154 H15H 0.990 . ?
C154 H15G 0.990 . ?
C155 C156 1.539(9) . ?
C155 H15J 0.990 . ?
C155 H15I 0.990 . ?
C156 H15K 0.990 . ?
C156 H15L 0.990 . ?
N161 C165 1.463(9) . ?
N161 C161 1.477(9) . ?
N161 C164 1.523(9) . ?
N161 H16M 0.930 . ?
N162 C163 1.470(9) . ?
N162 C162 1.478(9) . ?
N162 C166 1.486(10) . ?
N162 H16N 0.930 . ?
C161 C162 1.511(10) . ?
C161 H16B 0.990 . ?
C161 H16A 0.990 . ?
C162 H16C 0.990 . ?
C162 H16D 0.990 . ?
C163 C164 1.549(10) . ?
C163 H16F 0.990 . ?
C163 H16E 0.990 . ?
C164 H16G 0.990 . ?
C164 H16H 0.990 . ?
C165 C166 1.506(10) . ?
C165 H16J 0.990 . ?
C165 H16I 0.990 . ?
C166 H16K 0.990 . ?
C166 H16L 0.990 . ?
N171 C175 1.471(8) . ?
N171 C174 1.493(8) . ?
N171 C171 1.497(9) . ?
N171 H17M 0.930 . ?
N172 C176 1.432(9) . ?
N172 C172 1.467(9) . ?
N172 C173 1.488(8) . ?
N172 H17N 0.930 . ?
C171 C172 1.529(9) . ?
C171 H17B 0.990 . ?
C171 H17A 0.990 . ?
C172 H17C 0.990 . ?
C172 H17D 0.990 . ?
C173 C174 1.547(9) . ?
C173 H17F 0.990 . ?
C173 H17E 0.990 . ?
C174 H17G 0.990 . ?
C174 H17H 0.990 . ?
C175 C176 1.548(9) . ?
C175 H17J 0.990 . ?
C175 H17I 0.990 . ?
C176 H17K 0.990 . ?
C176 H17L 0.990 . ?
N181 C184 1.480(9) . ?
N181 C181 1.480(9) . ?
N181 C185 1.492(9) . ?
N181 H18M 0.930 . ?
N182 C182 1.418(9) . ?
N182 C186 1.492(9) . ?
N182 C183 1.493(9) . ?
N182 H18N 0.930 . ?
C181 C182 1.521(9) . ?
C181 H18B 0.990 . ?
C181 H18A 0.990 . ?
C182 H18C 0.990 . ?
C182 H18D 0.990 . ?
C183 C184 1.552(10) . ?
C183 H18F 0.990 . ?
C183 H18E 0.990 . ?
C184 H18G 0.990 . ?
C184 H18H 0.990 . ?
C185 C186 1.552(10) . ?
C185 H18I 0.990 . ?
C185 H18J 0.990 . ?
C186 H18L 0.990 . ?
C186 H18K 0.990 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N131 H13M O12 0.93 1.63 2.556(7) 175.6 .
N132 H13N O72 0.93 1.70 2.623(8) 171.9 .
N141 H14M O22 0.93 1.60 2.523(8) 173.4 .
N142 H14N O82 0.93 1.64 2.572(8) 175.6 .
N151 H15M O32 0.93 1.62 2.549(8) 174.5 .
N152 H15N O92 0.93 1.63 2.560(8) 175.6 .
N161 H16M O42 0.93 1.66 2.586(8) 171.3 .
N162 H16N O102 0.93 1.61 2.543(8) 178.0 .
N171 H17M O52 0.93 1.66 2.583(8) 175.2 .
N172 H17N O112 0.93 1.63 2.564(8) 176.7 .
N181 H18M O62 0.93 1.63 2.554(8) 177.4 .
N182 H18N O122 0.93 1.66 2.593(8) 176.1 .
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
C16 C11 C12 C13 -4.2(12) . . . . ?
C17 C11 C12 C13 -179.6(7) . . . . ?
C11 C12 C13 C14 1.2(13) . . . . ?
C12 C13 C14 C15 1.7(15) . . . . ?
C13 C14 C15 C16 -1.9(15) . . . . ?
C12 C11 C16 C15 4.1(13) . . . . ?
C17 C11 C16 C15 179.2(8) . . . . ?
C14 C15 C16 C11 -1.1(14) . . . . ?
C16 C11 C17 O11 -177.3(8) . . . . ?
C12 C11 C17 O11 -2.1(11) . . . . ?
C16 C11 C17 O12 3.7(11) . . . . ?
C12 C11 C17 O12 178.9(7) . . . . ?
C26 C21 C22 C23 -6.7(12) . . . . ?
C27 C21 C22 C23 -178.2(7) . . . . ?
C21 C22 C23 C24 5.5(13) . . . . ?
C22 C23 C24 C25 -1.8(14) . . . . ?
C23 C24 C25 C26 -0.5(14) . . . . ?
C22 C21 C26 C25 4.6(12) . . . . ?
C27 C21 C26 C25 176.0(8) . . . . ?
C24 C25 C26 C21 -1.0(14) . . . . ?
C26 C21 C27 O21 1.8(12) . . . . ?
C22 C21 C27 O21 173.0(7) . . . . ?
C26 C21 C27 O22 177.5(7) . . . . ?
C22 C21 C27 O22 -11.3(10) . . . . ?
C36 C31 C32 C33 -4.5(12) . . . . ?
C37 C31 C32 C33 179.1(8) . . . . ?
C31 C32 C33 C34 5.1(14) . . . . ?
C32 C33 C34 C35 -4.1(15) . . . . ?
C33 C34 C35 C36 2.4(16) . . . . ?
C32 C31 C36 C35 2.8(12) . . . . ?
C37 C31 C36 C35 179.2(8) . . . . ?
C34 C35 C36 C31 -1.9(15) . . . . ?
C36 C31 C37 O31 6.6(12) . . . . ?
C32 C31 C37 O31 -177.2(8) . . . . ?
C36 C31 C37 O32 -172.6(8) . . . . ?
C32 C31 C37 O32 3.7(11) . . . . ?
C46 C41 C42 C43 -5.7(11) . . . . ?
C47 C41 C42 C43 -178.8(7) . . . . ?
C41 C42 C43 C44 2.8(13) . . . . ?
C42 C43 C44 C45 1.8(15) . . . . ?
C43 C44 C45 C46 -3.5(16) . . . . ?
C42 C41 C46 C45 4.2(13) . . . . ?
C47 C41 C46 C45 176.8(8) . . . . ?
C44 C45 C46 C41 0.4(14) . . . . ?
C46 C41 C47 O41 -178.1(8) . . . . ?
C42 C41 C47 O41 -5.2(11) . . . . ?
C46 C41 C47 O42 0.2(12) . . . . ?
C42 C41 C47 O42 173.0(7) . . . . ?
C56 C51 C52 C53 -8.3(12) . . . . ?
C57 C51 C52 C53 179.5(8) . . . . ?
C51 C52 C53 C54 7.4(14) . . . . ?
C52 C53 C54 C55 -2.5(17) . . . . ?
C53 C54 C55 C56 -1.3(16) . . . . ?
C52 C51 C56 C55 4.8(12) . . . . ?
C57 C51 C56 C55 176.5(8) . . . . ?
C54 C55 C56 C51 0.1(14) . . . . ?
C56 C51 C57 O51 168.5(8) . . . . ?
C52 C51 C57 O51 -19.8(11) . . . . ?
C56 C51 C57 O52 -9.2(12) . . . . ?
C52 C51 C57 O52 162.6(7) . . . . ?
C66 C61 C62 C63 -4.2(12) . . . . ?
C67 C61 C62 C63 -179.3(7) . . . . ?
C61 C62 C63 C64 1.4(13) . . . . ?
C62 C63 C64 C65 2.6(15) . . . . ?
C63 C64 C65 C66 -3.9(15) . . . . ?
C62 C61 C66 C65 3.0(13) . . . . ?
C67 C61 C66 C65 177.8(8) . . . . ?
C64 C65 C66 C61 1.1(14) . . . . ?
C66 C61 C67 O61 -164.3(8) . . . . ?
C62 C61 C67 O61 10.5(12) . . . . ?
C66 C61 C67 O62 14.4(12) . . . . ?
C62 C61 C67 O62 -170.7(7) . . . . ?
C76 C71 C72 C73 -2.1(13) . . . . ?
C77 C71 C72 C73 176.2(8) . . . . ?
C71 C72 C73 C74 2.3(13) . . . . ?
C72 C73 C74 C75 0.6(13) . . . . ?
C73 C74 C75 C76 -3.6(14) . . . . ?
C74 C75 C76 C71 3.7(13) . . . . ?
C72 C71 C76 C75 -0.9(12) . . . . ?
C77 C71 C76 C75 -179.4(8) . . . . ?
C72 C71 C77 O71 2.6(13) . . . . ?
C76 C71 C77 O71 -179.1(8) . . . . ?
C72 C71 C77 O72 -177.1(8) . . . . ?
C76 C71 C77 O72 1.3(11) . . . . ?
C86 C81 C82 C83 -2.6(12) . . . . ?
C87 C81 C82 C83 178.8(8) . . . . ?
C81 C82 C83 C84 2.7(13) . . . . ?
C82 C83 C84 C85 -0.8(14) . . . . ?
C83 C84 C85 C86 -1.2(13) . . . . ?
C84 C85 C86 C81 1.2(12) . . . . ?
C82 C81 C86 C85 0.6(12) . . . . ?
C87 C81 C86 C85 179.3(7) . . . . ?
C82 C81 C87 O81 177.9(8) . . . . ?
C86 C81 C87 O81 -0.7(12) . . . . ?
C82 C81 C87 O82 -5.0(11) . . . . ?
C86 C81 C87 O82 176.3(7) . . . . ?
C96 C91 C92 C93 -6.3(12) . . . . ?
C97 C91 C92 C93 178.0(8) . . . . ?
C91 C92 C93 C94 5.4(13) . . . . ?
C92 C93 C94 C95 -2.4(14) . . . . ?
C93 C94 C95 C96 0.5(13) . . . . ?
C94 C95 C96 C91 -1.3(12) . . . . ?
C92 C91 C96 C95 4.1(11) . . . . ?
C97 C91 C96 C95 -180.0(7) . . . . ?
C92 C91 C97 O91 -173.6(8) . . . . ?
C96 C91 C97 O91 10.6(11) . . . . ?
C92 C91 C97 O92 2.7(11) . . . . ?
C96 C91 C97 O92 -173.1(7) . . . . ?
C106 C101 C102 C103 -5.2(13) . . . . ?
C107 C101 C102 C103 177.3(8) . . . . ?
C101 C102 C103 C104 4.3(14) . . . . ?
C102 C103 C104 C105 0.1(13) . . . . ?
C103 C104 C105 C106 -3.3(13) . . . . ?
C104 C105 C106 C101 2.4(13) . . . . ?
C102 C101 C106 C105 1.6(12) . . . . ?
C107 C101 C106 C105 179.3(7) . . . . ?
C102 C101 C107 O101 -5.6(13) . . . . ?
C106 C101 C107 O101 177.0(7) . . . . ?
C102 C101 C107 O102 173.9(8) . . . . ?
C106 C101 C107 O102 -3.6(12) . . . . ?
C116 C111 C112 C113 -4.3(13) . . . . ?
C117 C111 C112 C113 177.7(8) . . . . ?
C111 C112 C113 C114 2.1(15) . . . . ?
C112 C113 C114 C115 1.4(16) . . . . ?
C113 C114 C115 C116 -2.4(15) . . . . ?
C114 C115 C116 C111 0.0(13) . . . . ?
C112 C111 C116 C115 3.2(11) . . . . ?
C117 C111 C116 C115 -178.6(7) . . . . ?
C112 C111 C117 O111 -15.7(12) . . . . ?
C116 C111 C117 O111 166.3(7) . . . . ?
C112 C111 C117 O112 161.9(8) . . . . ?
C116 C111 C117 O112 -16.1(11) . . . . ?
C126 C121 C122 C123 -6.5(13) . . . . ?
C127 C121 C122 C123 177.5(8) . . . . ?
C121 C122 C123 C124 6.5(13) . . . . ?
C122 C123 C124 C125 -2.1(14) . . . . ?
C123 C124 C125 C126 -2.2(16) . . . . ?
C124 C125 C126 C121 2.2(14) . . . . ?
C122 C121 C126 C125 2.1(12) . . . . ?
C127 C121 C126 C125 178.2(8) . . . . ?
C122 C121 C127 O121 12.5(12) . . . . ?
C126 C121 C127 O121 -163.5(8) . . . . ?
C122 C121 C127 O122 -166.7(7) . . . . ?
C126 C121 C127 O122 17.3(11) . . . . ?
C134 N131 C131 C132 53.9(8) . . . . ?
C135 N131 C131 C132 -65.8(7) . . . . ?
C133 N132 C132 C131 -65.8(8) . . . . ?
C136 N132 C132 C131 53.6(8) . . . . ?
N131 C131 C132 N132 10.9(8) . . . . ?
C132 N132 C133 C134 52.5(8) . . . . ?
C136 N132 C133 C134 -67.3(8) . . . . ?
C131 N131 C134 C133 -65.9(7) . . . . ?
C135 N131 C134 C133 53.9(7) . . . . ?
N132 C133 C134 N131 11.3(8) . . . . ?
C131 N131 C135 C136 52.5(7) . . . . ?
C134 N131 C135 C136 -67.1(7) . . . . ?
C132 N132 C136 C135 -65.8(7) . . . . ?
C133 N132 C136 C135 53.8(8) . . . . ?
N131 C135 C136 N132 10.9(8) . . . . ?
C145 N141 C141 C142 -58.8(8) . . . . ?
C144 N141 C141 C142 59.3(8) . . . . ?
C143 N142 C142 C141 -60.6(8) . . . . ?
C146 N142 C142 C141 60.3(8) . . . . ?
N141 C141 C142 N142 -0.6(9) . . . . ?
C142 N142 C143 C144 62.8(8) . . . . ?
C146 N142 C143 C144 -59.2(8) . . . . ?
C141 N141 C144 C143 -57.0(8) . . . . ?
C145 N141 C144 C143 62.0(7) . . . . ?
N142 C143 C144 N141 -3.5(8) . . . . ?
C141 N141 C145 C146 60.9(7) . . . . ?
C144 N141 C145 C146 -58.5(7) . . . . ?
C143 N142 C146 C145 62.8(8) . . . . ?
C142 N142 C146 C145 -58.1(8) . . . . ?
N141 C145 C146 N142 -2.7(8) . . . . ?
C155 N151 C151 C152 56.3(8) . . . . ?
C154 N151 C151 C152 -61.8(8) . . . . ?
C156 N152 C152 C151 -60.0(8) . . . . ?
C153 N152 C152 C151 58.6(8) . . . . ?
N151 C151 C152 N152 3.9(9) . . . . ?
C156 N152 C153 C154 57.2(8) . . . . ?
C152 N152 C153 C154 -63.3(8) . . . . ?
C155 N151 C154 C153 -63.3(8) . . . . ?
C151 N151 C154 C153 56.7(8) . . . . ?
N152 C153 C154 N151 5.5(9) . . . . ?
C151 N151 C155 C156 -62.2(8) . . . . ?
C154 N151 C155 C156 56.6(8) . . . . ?
C152 N152 C156 C155 54.2(8) . . . . ?
C153 N152 C156 C155 -64.4(7) . . . . ?
N151 C155 C156 N152 5.8(9) . . . . ?
C165 N161 C161 C162 64.8(8) . . . . ?
C164 N161 C161 C162 -52.4(7) . . . . ?
C163 N162 C162 C161 67.5(8) . . . . ?
C166 N162 C162 C161 -50.7(8) . . . . ?
N161 C161 C162 N162 -11.5(9) . . . . ?
C162 N162 C163 C164 -51.8(8) . . . . ?
C166 N162 C163 C164 65.4(8) . . . . ?
C165 N161 C164 C163 -50.9(8) . . . . ?
C161 N161 C164 C163 66.5(7) . . . . ?
N162 C163 C164 N161 -12.4(8) . . . . ?
C161 N161 C165 C166 -51.2(8) . . . . ?
C164 N161 C165 C166 64.7(8) . . . . ?
C163 N162 C166 C165 -53.0(8) . . . . ?
C162 N162 C166 C165 64.5(8) . . . . ?
N161 C165 C166 N162 -12.2(9) . . . . ?
C175 N171 C171 C172 64.8(7) . . . . ?
C174 N171 C171 C172 -53.8(7) . . . . ?
C176 N172 C172 C171 -54.0(7) . . . . ?
C173 N172 C172 C171 67.6(8) . . . . ?
N171 C171 C172 N172 -10.3(8) . . . . ?
C176 N172 C173 C174 66.9(7) . . . . ?
C172 N172 C173 C174 -55.7(8) . . . . ?
C175 N171 C174 C173 -52.9(8) . . . . ?
C171 N171 C174 C173 65.2(7) . . . . ?
N172 C173 C174 N171 -9.9(8) . . . . ?
C174 N171 C175 C176 63.7(7) . . . . ?
C171 N171 C175 C176 -54.1(7) . . . . ?
C172 N172 C176 C175 64.8(7) . . . . ?
C173 N172 C176 C175 -56.6(8) . . . . ?
N171 C175 C176 N172 -7.9(8) . . . . ?
C184 N181 C181 C182 55.1(8) . . . . ?
C185 N181 C181 C182 -63.6(8) . . . . ?
C186 N182 C182 C181 56.3(8) . . . . ?
C183 N182 C182 C181 -63.9(8) . . . . ?
N181 C181 C182 N182 8.0(9) . . . . ?
C182 N182 C183 C184 51.7(8) . . . . ?
C186 N182 C183 C184 -68.0(8) . . . . ?
C181 N181 C184 C183 -66.0(8) . . . . ?
C185 N181 C184 C183 52.8(8) . . . . ?
N182 C183 C184 N181 11.9(9) . . . . ?
C184 N181 C185 C186 -66.3(8) . . . . ?
C181 N181 C185 C186 52.0(8) . . . . ?
C182 N182 C186 C185 -66.7(8) . . . . ?
C183 N182 C186 C185 54.7(8) . . . . ?
N181 C185 C186 N182 10.9(9) . . . . ?
