# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx1
_database_code_depnum_ccdc_archive 'CCDC 1546974'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;National Chemical Laboratory 
India
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'pimelic acid_isonicotinamide (1:2) cocrystal'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H72 N12 O18'
_chemical_formula_weight         1213.26

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4674(16)
_cell_length_b                   15.866(3)
_cell_length_c                   24.954(6)
_cell_angle_alpha                97.734(9)
_cell_angle_beta                 93.796(12)
_cell_angle_gamma                93.228(8)
_cell_volume                     2916.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85113
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11862
_reflns_number_gt                10280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+0.7435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11862
_refine_ls_number_parameters     841
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74713(11) 0.89990(5) 1.44355(3) 0.02060(17) Uani 1 1 d . . . . .
H1 H 0.7581(19) 0.9462(9) 1.4715(6) 0.031 Uiso 1 1 d . U . . .
O2 O 0.60481(10) 0.85498(5) 1.09004(3) 0.01834(17) Uani 1 1 d . . . . .
H2 H 0.6122(19) 0.8680(9) 1.0558(6) 0.028 Uiso 1 1 d . U . . .
O3 O 0.88193(10) 0.91794(5) 1.10081(3) 0.02222(18) Uani 1 1 d . . . . .
O4 O 0.64467(11) 0.99386(5) 1.39177(3) 0.02232(18) Uani 1 1 d . . . . .
O5 O 0.27700(10) 0.52273(5) 0.08958(3) 0.01818(17) Uani 1 1 d . . . . .
H5 H 0.2807(19) 0.5351(9) 0.0554(6) 0.027 Uiso 1 1 d . U . . .
O6 O 0.38160(11) 0.66326(5) 0.38917(3) 0.02150(18) Uani 1 1 d . . . . .
O7 O 0.55426(10) 0.58575(5) 0.09847(3) 0.02288(18) Uani 1 1 d . . . . .
O8 O 0.48916(12) 0.57106(5) 0.44148(3) 0.02244(18) Uani 1 1 d . . . . .
O9 O -0.05938(10) 0.18838(5) -0.90792(3) 0.01823(17) Uani 1 1 d . . . . .
H9 H -0.0548(19) 0.2018(9) -0.9422(6) 0.027 Uiso 1 1 d . U . . .
O10 O -0.01316(12) 0.22207(5) -0.55433(3) 0.02401(19) Uani 1 1 d . . . . .
H10 H -0.002(2) 0.2670(10) -0.5255(6) 0.036 Uiso 1 1 d . U . . .
O11 O 0.21790(10) 0.25116(5) -0.89714(3) 0.02225(18) Uani 1 1 d . . . . .
O12 O -0.00625(13) 0.32473(5) -0.60718(3) 0.0261(2) Uani 1 1 d . . . . .
O13 O 0.87136(11) 1.12026(5) 1.72677(3) 0.02000(17) Uani 1 1 d . . . . .
O14 O -0.17730(10) 0.31905(5) -1.19218(3) 0.01705(16) Uani 1 1 d . . . . .
O15 O 0.16910(11) 0.45045(5) -0.27176(3) 0.02046(17) Uani 1 1 d . . . . .
O16 O 0.16085(10) 0.65466(5) -0.19483(3) 0.01760(17) Uani 1 1 d . . . . .
O17 O 0.52546(11) 0.78445(5) 0.72713(3) 0.02103(18) Uani 1 1 d . . . . .
O18 O 0.49915(10) 0.98871(5) 0.80582(3) 0.01717(16) Uani 1 1 d . . . . .
N1 N 0.80094(13) 1.24271(6) 1.69576(4) 0.01736(19) Uani 1 1 d D . . . .
H1A H 0.8052(19) 1.2685(8) 1.7283(4) 0.026 Uiso 1 1 d D U . . .
H1B H 0.7640(18) 1.2693(8) 1.6696(4) 0.026 Uiso 1 1 d D U . . .
N2 N 0.80225(13) 1.01711(6) 1.52841(4) 0.01814(19) Uani 1 1 d . . . . .
N3 N -0.06021(12) 0.23476(6) -1.00752(4) 0.01739(19) Uani 1 1 d . . . . .
N4 N 0.10621(12) 0.37765(6) -1.17031(4) 0.01720(19) Uani 1 1 d D . . . .
H4C H 0.1090(19) 0.3980(9) -1.1999(4) 0.026 Uiso 1 1 d D U . . .
H4D H 0.2023(14) 0.3872(9) -1.1485(5) 0.026 Uiso 1 1 d D U . . .
N5 N 0.02689(13) 0.33516(6) -0.46666(4) 0.0195(2) Uani 1 1 d . . . . .
N6 N 0.11151(13) 0.57272(6) -0.30489(4) 0.01792(19) Uani 1 1 d D . . . .
H6C H 0.1276(19) 0.6011(8) -0.2729(4) 0.027 Uiso 1 1 d D U . . .
H6D H 0.0786(18) 0.5995(8) -0.3312(4) 0.027 Uiso 1 1 d D U . . .
N7 N 0.27263(12) 0.56984(6) -0.01008(4) 0.01744(19) Uani 1 1 d . . . . .
N8 N 0.44312(12) 0.71417(6) -0.17193(4) 0.01687(19) Uani 1 1 d D . . . .
H8A H 0.4499(19) 0.7342(8) -0.2016(4) 0.025 Uiso 1 1 d D U . . .
H8B H 0.5389(14) 0.7231(9) -0.1501(5) 0.025 Uiso 1 1 d D U . . .
N9 N 0.49222(13) 0.91014(6) 0.69522(4) 0.01752(19) Uani 1 1 d D . . . .
H9C H 0.4632(18) 0.9378(8) 0.6690(4) 0.026 Uiso 1 1 d D U . . .
H9D H 0.4917(19) 0.9362(8) 0.7277(4) 0.026 Uiso 1 1 d D U . . .
N10 N 0.50177(13) 0.68522(6) 0.52860(4) 0.0213(2) Uani 1 1 d . . . . .
N11 N 0.78278(13) 1.04673(6) 0.82849(4) 0.01668(19) Uani 1 1 d . . . . .
N12 N 0.60656(12) 0.90244(6) 0.99022(4) 0.01761(19) Uani 1 1 d . . . . .
C1 C 0.68675(14) 0.92205(7) 1.39678(4) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.67938(14) 0.84834(6) 1.35127(4) 0.0149(2) Uani 1 1 d . . . . .
H2A H 0.587332 0.806147 1.357889 0.018 Uiso 1 1 calc R U . . .
H2B H 0.793559 0.822149 1.352753 0.018 Uiso 1 1 calc R U . . .
C3 C 0.64102(14) 0.86980(6) 1.29414(4) 0.0148(2) Uani 1 1 d . . . . .
H3A H 0.730093 0.912956 1.286966 0.018 Uiso 1 1 calc R U . . .
H3B H 0.523550 0.892631 1.291077 0.018 Uiso 1 1 calc R U . . .
C4 C 0.64607(14) 0.78980(6) 1.25233(4) 0.0149(2) Uani 1 1 d . . . . .
H4A H 0.762229 0.766176 1.256898 0.018 Uiso 1 1 calc R U . . .
H4B H 0.555049 0.747567 1.259561 0.018 Uiso 1 1 calc R U . . .
C5 C 0.61444(14) 0.80598(7) 1.19341(4) 0.0142(2) Uani 1 1 d . . . . .
H5A H 0.602609 0.751918 1.169733 0.017 Uiso 1 1 calc R U . . .
H5B H 0.502980 0.833785 1.189157 0.017 Uiso 1 1 calc R U . . .
C6 C 0.76891(14) 0.86174(7) 1.17681(4) 0.0148(2) Uani 1 1 d . . . . .
H6A H 0.777606 0.915627 1.200647 0.018 Uiso 1 1 calc R U . . .
H6B H 0.879745 0.834311 1.183118 0.018 Uiso 1 1 calc R U . . .
C7 C 0.75756(14) 0.88051(7) 1.11909(4) 0.0142(2) Uani 1 1 d . . . . .
C8 C 0.43132(14) 0.54850(7) 0.11756(4) 0.0145(2) Uani 1 1 d . . . . .
C9 C 0.44728(14) 0.53065(7) 0.17539(4) 0.0152(2) Uani 1 1 d . . . . .
H9A H 0.455637 0.584870 0.198880 0.018 Uiso 1 1 calc R U . . .
H9B H 0.559751 0.504305 0.181211 0.018 Uiso 1 1 calc R U . . .
C10 C 0.29736(14) 0.47424(7) 0.19370(4) 0.0149(2) Uani 1 1 d . . . . .
H10A H 0.282072 0.420623 0.169597 0.018 Uiso 1 1 calc R U . . .
H10B H 0.185234 0.502102 0.191736 0.018 Uiso 1 1 calc R U . . .
C11 C 0.34134(14) 0.45697(7) 0.25182(4) 0.0158(2) Uani 1 1 d . . . . .
H11A H 0.455585 0.430889 0.253635 0.019 Uiso 1 1 calc R U . . .
H11B H 0.249898 0.416563 0.261012 0.019 Uiso 1 1 calc R U . . .
C12 C 0.35192(14) 0.53727(7) 0.29392(4) 0.0158(2) Uani 1 1 d . . . . .
H12A H 0.438607 0.579259 0.284005 0.019 Uiso 1 1 calc R U . . .
H12B H 0.235585 0.561554 0.294214 0.019 Uiso 1 1 calc R U . . .
C13 C 0.40721(14) 0.51672(6) 0.35015(4) 0.0158(2) Uani 1 1 d . . . . .
H13A H 0.319739 0.474443 0.359331 0.019 Uiso 1 1 calc R U . . .
H13B H 0.522104 0.491156 0.348930 0.019 Uiso 1 1 calc R U . . .
C14 C 0.42365(14) 0.59174(7) 0.39493(4) 0.0159(2) Uani 1 1 d . . . . .
C15 C 0.09322(14) 0.21380(7) -0.87896(4) 0.0144(2) Uani 1 1 d . . . . .
C16 C 0.10372(14) 0.19442(7) -0.82133(4) 0.0151(2) Uani 1 1 d . . . . .
H16A H 0.111981 0.248034 -0.797218 0.018 Uiso 1 1 calc R U . . .
H16B H 0.214214 0.166763 -0.814943 0.018 Uiso 1 1 calc R U . . .
C17 C -0.05208(14) 0.13843(7) -0.80578(4) 0.0146(2) Uani 1 1 d . . . . .
H17A H -0.062617 0.084631 -0.829723 0.017 Uiso 1 1 calc R U . . .
H17B H -0.163179 0.166297 -0.810648 0.017 Uiso 1 1 calc R U . . .
C18 C -0.02599(14) 0.12118(6) -0.74698(4) 0.0150(2) Uani 1 1 d . . . . .
H18A H 0.088210 0.095960 -0.741937 0.018 Uiso 1 1 calc R U . . .
H18B H -0.120159 0.079919 -0.740503 0.018 Uiso 1 1 calc R U . . .
C19 C -0.02905(14) 0.20087(6) -0.70488(4) 0.0153(2) Uani 1 1 d . . . . .
H19A H 0.069888 0.241043 -0.709297 0.018 Uiso 1 1 calc R U . . .
H19B H -0.140505 0.228129 -0.710511 0.018 Uiso 1 1 calc R U . . .
C20 C -0.01300(14) 0.17705(6) -0.64780(4) 0.0151(2) Uani 1 1 d . . . . .
H20A H -0.112669 0.136704 -0.644342 0.018 Uiso 1 1 calc R U . . .
H20B H 0.096820 0.147973 -0.643530 0.018 Uiso 1 1 calc R U . . .
C21 C -0.01110(14) 0.24960(7) -0.60180(4) 0.0159(2) Uani 1 1 d . . . . .
C22 C 0.83234(13) 1.16011(7) 1.68889(4) 0.0141(2) Uani 1 1 d . . . . .
C23 C 0.82123(13) 1.11374(6) 1.63117(4) 0.0141(2) Uani 1 1 d . . . . .
C24 C 0.76198(15) 1.14820(7) 1.58516(4) 0.0178(2) Uani 1 1 d . . . . .
H24 H 0.728122 1.204049 1.587967 0.021 Uiso 1 1 calc R U . . .
C25 C 0.75443(15) 1.09739(7) 1.53490(4) 0.0201(2) Uani 1 1 d . . . . .
H25 H 0.714068 1.120571 1.504344 0.024 Uiso 1 1 calc R U . . .
C26 C 0.87444(15) 1.03054(7) 1.62435(4) 0.0178(2) Uani 1 1 d . . . . .
H26 H 0.916337 1.005812 1.654109 0.021 Uiso 1 1 calc R U . . .
C27 C 0.86423(15) 0.98490(7) 1.57260(4) 0.0192(2) Uani 1 1 d . . . . .
H27 H 0.901923 0.929676 1.568362 0.023 Uiso 1 1 calc R U . . .
C28 C -0.19616(15) 0.22114(7) -1.04607(4) 0.0210(2) Uani 1 1 d . . . . .
H28 H -0.297642 0.188338 -1.039641 0.025 Uiso 1 1 calc R U . . .
C29 C -0.19396(15) 0.25324(7) -1.09502(4) 0.0194(2) Uani 1 1 d . . . . .
H29 H -0.292418 0.242688 -1.120377 0.023 Uiso 1 1 calc R U . . .
C30 C -0.04311(14) 0.30124(6) -1.10563(4) 0.0137(2) Uani 1 1 d . . . . .
C31 C -0.04233(14) 0.33401(6) -1.15990(4) 0.0138(2) Uani 1 1 d . . . . .
C32 C 0.08447(16) 0.28134(9) -1.01802(5) 0.0262(3) Uani 1 1 d . . . . .
H32 H 0.180477 0.291319 -0.991780 0.031 Uiso 1 1 calc R U . . .
C33 C 0.09947(15) 0.31568(8) -1.06594(5) 0.0250(3) Uani 1 1 d . . . . .
H33 H 0.203001 0.347794 -1.071455 0.030 Uiso 1 1 calc R U . . .
C34 C 0.10956(16) 0.30592(7) -0.42413(4) 0.0207(2) Uani 1 1 d . . . . .
H34 H 0.147157 0.250681 -0.428735 0.025 Uiso 1 1 calc R U . . .
C35 C 0.14125(15) 0.35478(7) -0.37350(4) 0.0185(2) Uani 1 1 d . . . . .
H35 H 0.195698 0.331851 -0.344634 0.022 Uiso 1 1 calc R U . . .
C36 C 0.09070(14) 0.43833(6) -0.36644(4) 0.0145(2) Uani 1 1 d . . . . .
C37 C 0.12651(14) 0.48870(7) -0.31009(4) 0.0146(2) Uani 1 1 d . . . . .
C38 C -0.02264(15) 0.41517(7) -0.45967(4) 0.0192(2) Uani 1 1 d . . . . .
H38 H -0.080939 0.435656 -0.488899 0.023 Uiso 1 1 calc R U . . .
C39 C 0.00844(14) 0.46957(7) -0.41087(4) 0.0168(2) Uani 1 1 d . . . . .
H39 H -0.024920 0.525508 -0.407978 0.020 Uiso 1 1 calc R U . . .
C40 C 0.41760(15) 0.61666(8) -0.02015(5) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.512950 0.626642 0.006306 0.030 Uiso 1 1 calc R U . . .
C41 C 0.43378(15) 0.65127(8) -0.06795(5) 0.0238(3) Uani 1 1 d . . . . .
H41 H 0.537325 0.683636 -0.073147 0.029 Uiso 1 1 calc R U . . .
C42 C 0.29226(14) 0.63666(6) -0.10800(4) 0.0137(2) Uani 1 1 d . . . . .
C43 C 0.29487(14) 0.66986(6) -0.16213(4) 0.0138(2) Uani 1 1 d . . . . .
C44 C 0.13730(15) 0.55607(7) -0.04896(4) 0.0202(2) Uani 1 1 d . . . . .
H44 H 0.035610 0.523205 -0.042780 0.024 Uiso 1 1 calc R U . . .
C45 C 0.14099(15) 0.58828(7) -0.09791(4) 0.0189(2) Uani 1 1 d . . . . .
H45 H 0.043401 0.577552 -0.123565 0.023 Uiso 1 1 calc R U . . .
C46 C 0.53296(15) 0.76992(7) 0.53592(4) 0.0198(2) Uani 1 1 d . . . . .
H46 H 0.557018 0.796774 0.506028 0.024 Uiso 1 1 calc R U . . .
C47 C 0.53109(14) 0.81973(7) 0.58617(4) 0.0173(2) Uani 1 1 d . . . . .
H47 H 0.549661 0.878708 0.589465 0.021 Uiso 1 1 calc R U . . .
C48 C 0.50097(14) 0.77987(7) 0.63145(4) 0.0148(2) Uani 1 1 d . . . . .
C49 C 0.50625(13) 0.82597(7) 0.68899(4) 0.0146(2) Uani 1 1 d . . . . .
C50 C 0.46979(17) 0.69184(7) 0.62395(5) 0.0231(2) Uani 1 1 d . . . . .
H50 H 0.449222 0.663097 0.653298 0.028 Uiso 1 1 calc R U . . .
C51 C 0.46966(18) 0.64724(7) 0.57216(5) 0.0262(3) Uani 1 1 d . . . . .
H51 H 0.446270 0.588411 0.567460 0.031 Uiso 1 1 calc R U . . .
C52 C 0.63337(14) 1.00315(6) 0.83846(4) 0.0136(2) Uani 1 1 d . . . . .
C53 C 0.62972(14) 0.96992(6) 0.89253(4) 0.0135(2) Uani 1 1 d . . . . .
C54 C 0.47659(15) 0.92311(7) 0.90263(4) 0.0191(2) Uani 1 1 d . . . . .
H54 H 0.378606 0.913667 0.877065 0.023 Uiso 1 1 calc R U . . .
C55 C 0.47119(15) 0.89046(7) 0.95142(4) 0.0207(2) Uani 1 1 d . . . . .
H55 H 0.368046 0.858548 0.957499 0.025 Uiso 1 1 calc R U . . .
C56 C 0.77155(15) 0.98263(8) 0.93249(5) 0.0249(3) Uani 1 1 d . . . . .
H56 H 0.876591 1.013919 0.927342 0.030 Uiso 1 1 calc R U . . .
C57 C 0.75354(15) 0.94782(9) 0.98014(5) 0.0262(3) Uani 1 1 d . . . . .
H57 H 0.849193 0.956608 1.006525 0.031 Uiso 1 1 calc R U . . .
H11C H 0.8820(19) 1.0559(9) 0.8509(6) 0.024(3) Uiso 1 1 d . . . . .
H11D H 0.7899(19) 1.0664(9) 0.7988(6) 0.025(3) Uiso 1 1 d . . . . .
H8 H 0.495(2) 0.6160(11) 0.4698(7) 0.056(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C1 1.3219(13) . ?
O1 H1 0.938(15) . ?
O2 C7 1.3228(13) . ?
O2 H2 0.910(15) . ?
O3 C7 1.2206(13) . ?
O4 C1 1.2189(13) . ?
O5 C8 1.3214(13) . ?
O5 H5 0.902(15) . ?
O6 C14 1.2186(13) . ?
O7 C8 1.2213(13) . ?
O8 C14 1.3197(13) . ?
O8 H8 0.930(18) . ?
O9 C15 1.3206(13) . ?
O9 H9 0.911(15) . ?
O10 C21 1.3173(13) . ?
O10 H10 0.938(15) . ?
O11 C15 1.2208(13) . ?
O12 C21 1.2160(13) . ?
O13 C22 1.2343(13) . ?
O14 C31 1.2390(13) . ?
O15 C37 1.2338(13) . ?
O16 C43 1.2400(13) . ?
O17 C49 1.2335(13) . ?
O18 C52 1.2395(13) . ?
N1 C22 1.3346(14) . ?
N1 H1A 0.856(8) . ?
N1 H1B 0.863(8) . ?
N2 C25 1.3339(14) . ?
N2 C27 1.3423(14) . ?
N3 C32 1.3348(15) . ?
N3 C28 1.3389(14) . ?
N4 C31 1.3331(14) . ?
N4 H4C 0.846(8) . ?
N4 H4D 0.865(8) . ?
N5 C38 1.3344(14) . ?
N5 C34 1.3420(14) . ?
N6 C37 1.3337(14) . ?
N6 H6C 0.860(8) . ?
N6 H6D 0.858(8) . ?
N7 C40 1.3352(15) . ?
N7 C44 1.3411(14) . ?
N8 C43 1.3320(14) . ?
N8 H8A 0.846(8) . ?
N8 H8B 0.864(8) . ?
N9 C49 1.3343(14) . ?
N9 H9C 0.860(8) . ?
N9 H9D 0.858(8) . ?
N10 C46 1.3365(15) . ?
N10 C51 1.3404(15) . ?
N11 C52 1.3345(14) . ?
N11 H11C 0.890(15) . ?
N11 H11D 0.845(14) . ?
N12 C57 1.3351(15) . ?
N12 C55 1.3398(14) . ?
C1 C2 1.5122(14) . ?
C2 C3 1.5224(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.5347(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.5317(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.5270(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.5075(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.5060(14) . ?
C9 C10 1.5257(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.5298(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.5330(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.5190(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.5126(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.5085(14) . ?
C16 C17 1.5263(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.5302(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.5336(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.5210(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.5111(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C23 1.5214(14) . ?
C23 C26 1.3917(15) . ?
C23 C24 1.3935(15) . ?
C24 C25 1.3928(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.3881(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.3862(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.3842(15) . ?
C29 H29 0.9300 . ?
C30 C33 1.3924(15) . ?
C30 C31 1.5148(14) . ?
C32 C33 1.3877(16) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.3889(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.3904(15) . ?
C35 H35 0.9300 . ?
C36 C39 1.3944(14) . ?
C36 C37 1.5202(14) . ?
C38 C39 1.3924(15) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.3881(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.3926(15) . ?
C41 H41 0.9300 . ?
C42 C45 1.3860(15) . ?
C42 C43 1.5151(14) . ?
C44 C45 1.3873(15) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.3907(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.3918(14) . ?
C47 H47 0.9300 . ?
C48 C50 1.3883(15) . ?
C48 C49 1.5183(14) . ?
C50 C51 1.3871(16) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.5144(14) . ?
C53 C54 1.3841(15) . ?
C53 C56 1.3924(15) . ?
C54 C55 1.3878(15) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.3880(16) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?

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
C1 O1 H1 112.0(9) . . ?
C7 O2 H2 109.3(9) . . ?
C8 O5 H5 109.8(9) . . ?
C14 O8 H8 113.1(11) . . ?
C15 O9 H9 110.4(9) . . ?
C21 O10 H10 112.1(9) . . ?
C22 N1 H1A 117.7(9) . . ?
C22 N1 H1B 123.1(9) . . ?
H1A N1 H1B 118.7(13) . . ?
C25 N2 C27 117.91(9) . . ?
C32 N3 C28 116.95(9) . . ?
C31 N4 H4C 119.3(10) . . ?
C31 N4 H4D 124.3(9) . . ?
H4C N4 H4D 116.4(13) . . ?
C38 N5 C34 117.89(9) . . ?
C37 N6 H6C 118.0(9) . . ?
C37 N6 H6D 123.8(9) . . ?
H6C N6 H6D 118.0(13) . . ?
C40 N7 C44 117.05(9) . . ?
C43 N8 H8A 120.6(9) . . ?
C43 N8 H8B 124.1(9) . . ?
H8A N8 H8B 115.2(13) . . ?
C49 N9 H9C 123.5(9) . . ?
C49 N9 H9D 117.7(9) . . ?
H9C N9 H9D 117.7(12) . . ?
C46 N10 C51 117.85(9) . . ?
C52 N11 H11C 124.6(9) . . ?
C52 N11 H11D 120.5(10) . . ?
H11C N11 H11D 114.8(13) . . ?
C57 N12 C55 116.89(9) . . ?
O4 C1 O1 123.10(9) . . ?
O4 C1 C2 125.10(9) . . ?
O1 C1 C2 111.80(9) . . ?
C1 C2 C3 116.28(9) . . ?
C1 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2B 108.2 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 C4 110.32(8) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 113.95(9) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 111.42(8) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 116.94(8) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
O3 C7 O2 122.47(9) . . ?
O3 C7 C6 121.50(9) . . ?
O2 C7 C6 116.02(9) . . ?
O7 C8 O5 122.71(10) . . ?
O7 C8 C9 121.16(9) . . ?
O5 C8 C9 116.13(9) . . ?
C8 C9 C10 117.53(9) . . ?
C8 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C8 C9 H9B 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 C11 110.79(8) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 113.56(9) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 110.94(8) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 115.45(9) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
O6 C14 O8 123.39(9) . . ?
O6 C14 C13 124.40(9) . . ?
O8 C14 C13 112.21(9) . . ?
O11 C15 O9 122.65(9) . . ?
O11 C15 C16 121.71(9) . . ?
O9 C15 C16 115.64(9) . . ?
C15 C16 C17 116.31(9) . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 112.02(8) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 113.99(8) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 110.37(8) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 116.39(9) . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
O12 C21 O10 123.29(10) . . ?
O12 C21 C20 124.82(9) . . ?
O10 C21 C20 111.89(9) . . ?
O13 C22 N1 123.34(10) . . ?
O13 C22 C23 118.89(9) . . ?
N1 C22 C23 117.76(9) . . ?
C26 C23 C24 118.09(9) . . ?
C26 C23 C22 116.90(9) . . ?
C24 C23 C22 125.01(9) . . ?
C25 C24 C23 118.72(10) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N2 C25 C24 123.23(10) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C23 119.23(10) . . ?
C27 C26 H26 120.4 . . ?
C23 C26 H26 120.4 . . ?
N2 C27 C26 122.77(10) . . ?
N2 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N3 C28 C29 123.60(10) . . ?
N3 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C30 C29 C28 119.05(10) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C33 117.93(10) . . ?
C29 C30 C31 118.06(9) . . ?
C33 C30 C31 124.01(10) . . ?
O14 C31 N4 123.45(10) . . ?
O14 C31 C30 119.15(9) . . ?
N4 C31 C30 117.40(9) . . ?
N3 C32 C33 123.59(10) . . ?
N3 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C30 118.88(10) . . ?
C32 C33 H33 120.6 . . ?
C30 C33 H33 120.6 . . ?
N5 C34 C35 122.68(10) . . ?
N5 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 119.29(10) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C39 118.18(9) . . ?
C35 C36 C37 117.18(9) . . ?
C39 C36 C37 124.63(9) . . ?
O15 C37 N6 123.36(10) . . ?
O15 C37 C36 118.86(9) . . ?
N6 C37 C36 117.77(9) . . ?
N5 C38 C39 123.39(10) . . ?
N5 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C38 C39 C36 118.53(10) . . ?
C38 C39 H39 120.7 . . ?
C36 C39 H39 120.7 . . ?
N7 C40 C41 123.59(10) . . ?
N7 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C40 C41 C42 118.85(10) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C45 C42 C41 118.02(10) . . ?
C45 C42 C43 118.16(9) . . ?
C41 C42 C43 123.82(9) . . ?
O16 C43 N8 123.44(10) . . ?
O16 C43 C42 119.02(9) . . ?
N8 C43 C42 117.54(9) . . ?
N7 C44 C45 123.47(10) . . ?
N7 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C42 C45 C44 119.02(10) . . ?
C42 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
N10 C46 C47 123.02(10) . . ?
N10 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C48 118.92(10) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C50 C48 C47 118.07(10) . . ?
C50 C48 C49 117.59(9) . . ?
C47 C48 C49 124.31(9) . . ?
O17 C49 N9 123.71(10) . . ?
O17 C49 C48 118.84(9) . . ?
N9 C49 C48 117.44(9) . . ?
C51 C50 C48 119.23(10) . . ?
C51 C50 H50 120.4 . . ?
C48 C50 H50 120.4 . . ?
N10 C51 C50 122.88(11) . . ?
N10 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?
O18 C52 N11 123.33(10) . . ?
O18 C52 C53 118.96(9) . . ?
N11 C52 C53 117.71(9) . . ?
C54 C53 C56 117.89(10) . . ?
C54 C53 C52 117.97(9) . . ?
C56 C53 C52 124.14(10) . . ?
C53 C54 C55 119.12(10) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
N12 C55 C54 123.53(10) . . ?
N12 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C57 C56 C53 118.89(10) . . ?
C57 C56 H56 120.6 . . ?
C53 C56 H56 120.6 . . ?
N12 C57 C56 123.67(10) . . ?
N12 C57 H57 118.2 . . ?
C56 C57 H57 118.2 . . ?

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
O4 C1 C2 C3 8.82(16) . . . . ?
O1 C1 C2 C3 -170.45(9) . . . . ?
C1 C2 C3 C4 177.46(9) . . . . ?
C2 C3 C4 C5 -178.25(8) . . . . ?
C3 C4 C5 C6 66.98(11) . . . . ?
C4 C5 C6 C7 178.22(9) . . . . ?
C5 C6 C7 O3 -173.32(10) . . . . ?
C5 C6 C7 O2 7.49(14) . . . . ?
O7 C8 C9 C10 -172.50(10) . . . . ?
O5 C8 C9 C10 8.46(14) . . . . ?
C8 C9 C10 C11 175.64(9) . . . . ?
C9 C10 C11 C12 64.19(11) . . . . ?
C10 C11 C12 C13 -176.49(9) . . . . ?
C11 C12 C13 C14 179.45(9) . . . . ?
C12 C13 C14 O6 6.37(15) . . . . ?
C12 C13 C14 O8 -173.67(9) . . . . ?
O11 C15 C16 C17 -173.07(10) . . . . ?
O9 C15 C16 C17 7.47(13) . . . . ?
C15 C16 C17 C18 178.74(9) . . . . ?
C16 C17 C18 C19 65.48(12) . . . . ?
C17 C18 C19 C20 176.76(8) . . . . ?
C18 C19 C20 C21 179.05(9) . . . . ?
C19 C20 C21 O12 -6.46(16) . . . . ?
C19 C20 C21 O10 174.31(9) . . . . ?
O13 C22 C23 C26 -6.47(14) . . . . ?
N1 C22 C23 C26 172.81(10) . . . . ?
O13 C22 C23 C24 173.42(10) . . . . ?
N1 C22 C23 C24 -7.30(15) . . . . ?
C26 C23 C24 C25 1.59(16) . . . . ?
C22 C23 C24 C25 -178.30(10) . . . . ?
C27 N2 C25 C24 -1.50(17) . . . . ?
C23 C24 C25 N2 -0.40(17) . . . . ?
C24 C23 C26 C27 -0.92(16) . . . . ?
C22 C23 C26 C27 178.98(9) . . . . ?
C25 N2 C27 C26 2.23(17) . . . . ?
C23 C26 C27 N2 -1.04(17) . . . . ?
C32 N3 C28 C29 -0.64(18) . . . . ?
N3 C28 C29 C30 0.87(18) . . . . ?
C28 C29 C30 C33 -0.64(17) . . . . ?
C28 C29 C30 C31 178.71(10) . . . . ?
C29 C30 C31 O14 1.99(15) . . . . ?
C33 C30 C31 O14 -178.71(11) . . . . ?
C29 C30 C31 N4 -177.75(10) . . . . ?
C33 C30 C31 N4 1.55(16) . . . . ?
C28 N3 C32 C33 0.22(19) . . . . ?
N3 C32 C33 C30 0.0(2) . . . . ?
C29 C30 C33 C32 0.26(18) . . . . ?
C31 C30 C33 C32 -179.05(11) . . . . ?
C38 N5 C34 C35 1.45(17) . . . . ?
N5 C34 C35 C36 -1.94(17) . . . . ?
C34 C35 C36 C39 0.42(15) . . . . ?
C34 C35 C36 C37 179.33(10) . . . . ?
C35 C36 C37 O15 -12.06(14) . . . . ?
C39 C36 C37 O15 166.77(10) . . . . ?
C35 C36 C37 N6 167.36(10) . . . . ?
C39 C36 C37 N6 -13.82(15) . . . . ?
C34 N5 C38 C39 0.56(16) . . . . ?
N5 C38 C39 C36 -1.99(17) . . . . ?
C35 C36 C39 C38 1.41(15) . . . . ?
C37 C36 C39 C38 -177.40(10) . . . . ?
C44 N7 C40 C41 0.27(19) . . . . ?
N7 C40 C41 C42 -0.2(2) . . . . ?
C40 C41 C42 C45 0.29(17) . . . . ?
C40 C41 C42 C43 -179.09(11) . . . . ?
C45 C42 C43 O16 1.83(14) . . . . ?
C41 C42 C43 O16 -178.79(10) . . . . ?
C45 C42 C43 N8 -178.10(10) . . . . ?
C41 C42 C43 N8 1.28(15) . . . . ?
C40 N7 C44 C45 -0.52(17) . . . . ?
C41 C42 C45 C44 -0.51(16) . . . . ?
C43 C42 C45 C44 178.90(10) . . . . ?
N7 C44 C45 C42 0.65(18) . . . . ?
C51 N10 C46 C47 -0.87(17) . . . . ?
N10 C46 C47 C48 2.05(17) . . . . ?
C46 C47 C48 C50 -1.51(16) . . . . ?
C46 C47 C48 C49 176.28(10) . . . . ?
C50 C48 C49 O17 16.85(15) . . . . ?
C47 C48 C49 O17 -160.96(10) . . . . ?
C50 C48 C49 N9 -164.10(10) . . . . ?
C47 C48 C49 N9 18.10(15) . . . . ?
C47 C48 C50 C51 -0.04(17) . . . . ?
C49 C48 C50 C51 -177.98(11) . . . . ?
C46 N10 C51 C50 -0.81(19) . . . . ?
C48 C50 C51 N10 1.3(2) . . . . ?
O18 C52 C53 C54 1.24(15) . . . . ?
N11 C52 C53 C54 -178.64(10) . . . . ?
O18 C52 C53 C56 -179.54(11) . . . . ?
N11 C52 C53 C56 0.58(16) . . . . ?
C56 C53 C54 C55 -0.56(17) . . . . ?
C52 C53 C54 C55 178.71(10) . . . . ?
C57 N12 C55 C54 -0.61(17) . . . . ?
C53 C54 C55 N12 0.77(18) . . . . ?
C54 C53 C56 C57 0.27(18) . . . . ?
C52 C53 C56 C57 -178.96(11) . . . . ?
C55 N12 C57 C56 0.29(19) . . . . ?
C53 C56 C57 N12 -0.1(2) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx3
_database_code_depnum_ccdc_archive 'CCDC 1546976'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;National Chemical Laboratory 
India
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'Azelaic acid_isonicotinamide 1:2 cocrystal'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H28 N4 O6'
_chemical_formula_weight         432.47

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6025(5)
_cell_length_b                   8.5644(4)
_cell_length_c                   17.6570(9)
_cell_angle_alpha                91.672(4)
_cell_angle_beta                 95.094(5)
_cell_angle_gamma                103.671(5)
_cell_volume                     1111.18(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2307
_cell_measurement_theta_min      3.3730
_cell_measurement_theta_max      28.7340

_exptl_crystal_description       block
_exptl_crystal_colour            'colour less'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_T_min  0.85035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8450
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         29.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5037
_reflns_number_gt                2965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+2.1363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5037
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.5835(4) 0.2558(3) 0.32028(12) 0.0632(8) Uani 1 1 d . . . . .
O17 O 0.6852(4) 0.6847(3) 0.32225(12) 0.0649(8) Uani 1 1 d . . . . .
N1 N 0.3855(4) -0.1823(3) 0.11878(15) 0.0516(7) Uani 1 1 d . . . . .
N18 N 0.7083(5) 0.5382(3) 0.42424(15) 0.0601(9) Uani 1 1 d . . . . .
H18A H 0.695345 0.451020 0.396694 0.072 Uiso 1 1 calc R U . . .
H18B H 0.722984 0.536675 0.473043 0.072 Uiso 1 1 calc R U . . .
N9 N 0.6248(4) 0.4008(3) 0.21703(15) 0.0575(8) Uani 1 1 d . . . . .
H9A H 0.660560 0.489974 0.243865 0.069 Uiso 1 1 calc R U . . .
H9B H 0.619202 0.400949 0.168177 0.069 Uiso 1 1 calc R U . . .
N13 N 0.7635(4) 1.0999(3) 0.53424(15) 0.0501(7) Uani 1 1 d . . . . .
C5 C 0.5042(5) -0.0333(4) 0.23579(17) 0.0451(8) Uani 1 1 d . . . . .
H5 H 0.539248 -0.034487 0.287550 0.054 Uiso 1 1 calc R U . . .
O29 O -0.2023(5) -1.6943(3) -0.34775(14) 0.0806(10) Uani 1 1 d . . . . .
H29 H -0.207350 -1.739124 -0.389832 0.121 Uiso 1 1 calc R U . . .
C4 C 0.5145(4) 0.1103(3) 0.20186(16) 0.0384(7) Uani 1 1 d . . . . .
C7 C 0.5783(5) 0.2634(4) 0.25090(17) 0.0438(7) Uani 1 1 d . . . . .
O19 O 0.3008(5) -0.4210(3) -0.05276(14) 0.0798(10) Uani 1 1 d . . . . .
C25 C -0.0337(5) -1.1880(4) -0.20035(17) 0.0476(8) Uani 1 1 d . . . . .
H25A H 0.067101 -1.224071 -0.175143 0.057 Uiso 1 1 calc R U . . .
H25B H -0.137957 -1.223873 -0.171816 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7273(4) 0.8219(3) 0.44337(16) 0.0408(7) Uani 1 1 d . . . . .
C23 C 0.0787(5) -0.9342(4) -0.11743(18) 0.0479(8) Uani 1 1 d . . . . .
H23A H 0.183396 -0.973341 -0.098771 0.057 Uiso 1 1 calc R U . . .
H23B H -0.017397 -0.974206 -0.085248 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2481(5) -0.5189(4) -0.00852(18) 0.0526(9) Uani 1 1 d . . . . .
O30 O -0.1609(5) -1.4768(3) -0.41380(14) 0.0815(10) Uani 1 1 d . . . . .
C16 C 0.7057(5) 0.6744(4) 0.39163(17) 0.0460(8) Uani 1 1 d . . . . .
O31 O 0.2503(5) -0.4832(3) 0.06399(13) 0.0855(10) Uani 1 1 d . . . . .
H31 H 0.287299 -0.385668 0.072166 0.128 Uiso 1 1 calc R U . . .
C11 C 0.8075(5) 0.9706(4) 0.41862(17) 0.0456(8) Uani 1 1 d . . . . .
H11 H 0.850048 0.979577 0.370780 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8240(5) 1.1062(4) 0.46558(18) 0.0491(8) Uani 1 1 d . . . . .
H12 H 0.879498 1.205891 0.448567 0.059 Uiso 1 1 calc R U . . .
C26 C -0.0781(5) -1.2672(4) -0.28022(17) 0.0493(8) Uani 1 1 d . . . . .
H26A H -0.174561 -1.227491 -0.306892 0.059 Uiso 1 1 calc R U . . .
H26B H 0.028351 -1.238444 -0.308045 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1298(5) -0.7508(3) -0.10885(17) 0.0473(8) Uani 1 1 d . . . . .
H22A H 0.231491 -0.708931 -0.137963 0.057 Uiso 1 1 calc R U . . .
H22B H 0.027778 -0.709355 -0.128804 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4416(5) -0.1758(4) 0.19266(19) 0.0524(9) Uani 1 1 d . . . . .
H6 H 0.438460 -0.271931 0.216315 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4605(5) 0.1048(4) 0.12493(17) 0.0494(8) Uani 1 1 d . . . . .
H3 H 0.467545 0.199348 0.099481 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1696(5) -1.5384(4) -0.35431(19) 0.0500(8) Uani 1 1 d . . . . .
C24 C 0.0156(5) -1.0047(3) -0.19797(18) 0.0473(8) Uani 1 1 d . . . . .
H24A H 0.111555 -0.967689 -0.230607 0.057 Uiso 1 1 calc R U . . .
H24B H -0.089652 -0.966978 -0.217308 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6642(5) 0.8143(4) 0.51465(17) 0.0461(8) Uani 1 1 d . . . . .
H15 H 0.609208 0.716192 0.533366 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6850(5) 0.9565(4) 0.55720(18) 0.0522(9) Uani 1 1 d . . . . .
H14 H 0.641214 0.951236 0.604835 0.063 Uiso 1 1 calc R U . . .
C27 C -0.1375(6) -1.4489(4) -0.27816(18) 0.0578(10) Uani 1 1 d . . . . .
H27A H -0.045108 -1.485939 -0.247133 0.069 Uiso 1 1 calc R U . . .
H27B H -0.248763 -1.476221 -0.253336 0.069 Uiso 1 1 calc R U . . .
C2 C 0.3957(5) -0.0431(4) 0.08627(18) 0.0548(9) Uani 1 1 d . . . . .
H2 H 0.357188 -0.045259 0.034678 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1807(6) -0.6956(4) -0.02645(19) 0.0706(13) Uani 1 1 d . . . . .
H21A H 0.074910 -0.733920 0.000871 0.085 Uiso 1 1 calc R U . . .
H21B H 0.273982 -0.747670 -0.006424 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O8 C7 1.226(3) . ?
O17 C16 1.229(4) . ?
N1 C2 1.327(4) . ?
N1 C6 1.331(4) . ?
N18 C16 1.319(4) . ?
N9 C7 1.322(4) . ?
N13 C14 1.325(4) . ?
N13 C12 1.332(4) . ?
C5 C4 1.372(4) . ?
C5 C6 1.380(4) . ?
O29 C28 1.309(4) . ?
C4 C3 1.380(4) . ?
C4 C7 1.505(4) . ?
O19 C20 1.187(4) . ?
C25 C26 1.521(4) . ?
C25 C24 1.524(4) . ?
C10 C11 1.377(4) . ?
C10 C15 1.384(4) . ?
C10 C16 1.505(4) . ?
C23 C24 1.519(4) . ?
C23 C22 1.525(4) . ?
C20 O31 1.305(4) . ?
C20 C21 1.493(4) . ?
O30 C28 1.189(4) . ?
C11 C12 1.382(4) . ?
C26 C27 1.517(4) . ?
C22 C21 1.504(4) . ?
C3 C2 1.382(4) . ?
C28 C27 1.499(4) . ?
C15 C14 1.381(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
C2 N1 C6 117.0(3) . . ?
C14 N13 C12 117.6(3) . . ?
C4 C5 C6 119.6(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C7 118.3(3) . . ?
C3 C4 C7 124.0(3) . . ?
O8 C7 N9 122.9(3) . . ?
O8 C7 C4 118.8(3) . . ?
N9 C7 C4 118.3(3) . . ?
C26 C25 C24 114.3(3) . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 C16 119.4(3) . . ?
C15 C10 C16 122.2(3) . . ?
C24 C23 C22 115.4(3) . . ?
O19 C20 O31 122.7(3) . . ?
O19 C20 C21 125.7(3) . . ?
O31 C20 C21 111.6(3) . . ?
O17 C16 N18 123.2(3) . . ?
O17 C16 C10 119.7(3) . . ?
N18 C16 C10 117.1(3) . . ?
C12 C11 C10 119.3(3) . . ?
N13 C12 C11 122.7(3) . . ?
C27 C26 C25 111.4(3) . . ?
C21 C22 C23 110.5(3) . . ?
N1 C6 C5 123.1(3) . . ?
C2 C3 C4 119.0(3) . . ?
O30 C28 O29 123.4(3) . . ?
O30 C28 C27 124.8(3) . . ?
O29 C28 C27 111.8(3) . . ?
C23 C24 C25 111.3(3) . . ?
C14 C15 C10 118.2(3) . . ?
N13 C14 C15 123.9(3) . . ?
C28 C27 C26 115.2(3) . . ?
N1 C2 C3 123.5(3) . . ?
C20 C21 C22 117.4(3) . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx4
_database_code_depnum_ccdc_archive 'CCDC 1546977'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;National Chemical Laboratory 
India
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'Sebacic acid: isonicotinamide 1:2 cocrystal'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 N4 O6'
_chemical_formula_weight         446.50

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.38(3)
_cell_length_b                   8.39(3)
_cell_length_c                   9.02(3)
_cell_angle_alpha                92.46(5)
_cell_angle_beta                 96.65(4)
_cell_angle_gamma                91.65(4)
_cell_volume                     554(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1036
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'colour less'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             238
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   Multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5868
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2540
_reflns_number_gt                1366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+0.3603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2540
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2502
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2325(4) 0.9796(3) 0.5106(3) 0.0421(8) Uani 1 1 d . . . . .
O2 O 0.1665(4) 0.8401(3) 0.7021(3) 0.0397(8) Uani 1 1 d . . . . .
H2 H 0.207828 0.920970 0.749963 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0386(6) 0.5756(4) 0.0453(4) 0.0307(9) Uani 1 1 d . . . . .
H7A H 0.167226 0.588750 0.033914 0.037 Uiso 1 1 calc R U . . .
H7B H -0.022635 0.667349 0.003926 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0176(6) 0.5738(5) 0.2113(4) 0.0314(9) Uani 1 1 d . . . . .
H8A H -0.111183 0.564783 0.223228 0.038 Uiso 1 1 calc R U . . .
H8B H 0.075542 0.480492 0.252398 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1711(6) 0.8598(5) 0.5582(4) 0.0326(10) Uani 1 1 d . . . . .
C10 C 0.0935(6) 0.7130(5) 0.4653(4) 0.0326(10) Uani 1 1 d . . . . .
H10A H 0.160272 0.621069 0.499839 0.039 Uiso 1 1 calc R U . . .
H10B H -0.032613 0.695531 0.482872 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1005(6) 0.7221(5) 0.2988(4) 0.0313(9) Uani 1 1 d . . . . .
H11A H 0.226663 0.736290 0.280100 0.038 Uiso 1 1 calc R U . . .
H11B H 0.035440 0.814551 0.263660 0.038 Uiso 1 1 calc R U . . .
O5 O 0.5034(4) 0.4871(3) 0.3008(3) 0.0401(8) Uani 1 1 d . . . . .
N3 N 0.412160 0.291710 0.445620 0.033 Uani 1 1 d . . . . .
H3A H 0.439491 0.348727 0.527099 0.040 Uiso 1 1 calc R U . . .
H3B H 0.367225 0.196310 0.448394 0.040 Uiso 1 1 calc R U . . .
N4 N 0.2910(5) 0.0651(4) -0.0899(3) 0.0327(8) Uani 1 1 d . . . . .
C17 C 0.4396(6) 0.3514(5) 0.3145(4) 0.0320(9) Uani 1 1 d . . . . .
C18 C 0.2804(6) 0.1070(5) 0.1737(4) 0.0330(10) Uani 1 1 d . . . . .
H18 H 0.237704 0.072785 0.260391 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4468(6) 0.2892(5) 0.0428(4) 0.0328(10) Uani 1 1 d . . . . .
H19 H 0.521023 0.380367 0.041088 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3874(5) 0.2441(5) 0.1766(4) 0.0287(9) Uani 1 1 d . . . . .
C21 C 0.3953(6) 0.1984(5) -0.0868(4) 0.0345(10) Uani 1 1 d . . . . .
H21 H 0.434546 0.230998 -0.175361 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2371(6) 0.0203(5) 0.0383(4) 0.0331(10) Uani 1 1 d . . . . .
H22 H 0.167040 -0.073689 0.037532 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C9 1.207(6) . ?
O2 C9 1.320(6) . ?
O2 H2 0.8200 . ?
C7 C8 1.524(7) . ?
C7 C7 1.538(8) 2_565 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.518(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(7) . ?
C10 C11 1.514(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O5 C17 1.236(6) . ?
N3 C17 1.338(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C22 1.331(6) . ?
N4 C21 1.337(6) . ?
C17 C20 1.510(6) . ?
C18 C20 1.374(7) . ?
C18 C22 1.394(7) . ?
C18 H18 0.9300 . ?
C19 C21 1.376(6) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

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
C9 O2 H2 109.5 . . ?
C8 C7 C7 114.1(4) . 2_565 ?
C8 C7 H7A 108.7 . . ?
C7 C7 H7A 108.7 2_565 . ?
C8 C7 H7B 108.7 . . ?
C7 C7 H7B 108.7 2_565 . ?
H7A C7 H7B 107.6 . . ?
C11 C8 C7 113.0(3) . . ?
C11 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C11 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 O2 122.9(4) . . ?
O1 C9 C10 126.0(4) . . ?
O2 C9 C10 111.1(4) . . ?
C11 C10 C9 114.8(4) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C8 112.6(4) . . ?
C10 C11 H11A 109.1 . . ?
C8 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C8 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C17 N3 H3A 120.0 . . ?
C17 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C22 N4 C21 117.8(3) . . ?
O5 C17 N3 124.1(3) . . ?
O5 C17 C20 119.1(4) . . ?
N3 C17 C20 116.8(4) . . ?
C20 C18 C22 118.7(4) . . ?
C20 C18 H18 120.6 . . ?
C22 C18 H18 120.6 . . ?
C21 C19 C20 119.9(4) . . ?
C21 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C18 C20 C19 117.8(4) . . ?
C18 C20 C17 124.0(4) . . ?
C19 C20 C17 118.1(4) . . ?
N4 C21 C19 122.4(4) . . ?
N4 C21 H21 118.8 . . ?
C19 C21 H21 118.8 . . ?
N4 C22 C18 123.4(4) . . ?
N4 C22 H22 118.3 . . ?
C18 C22 H22 118.3 . . ?

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
C7 C7 C8 C11 178.1(4) 2_565 . . . ?
O1 C9 C10 C11 1.4(7) . . . . ?
O2 C9 C10 C11 -177.6(4) . . . . ?
C9 C10 C11 C8 -178.8(3) . . . . ?
C7 C8 C11 C10 -175.1(4) . . . . ?
C22 C18 C20 C19 0.1(6) . . . . ?
C22 C18 C20 C17 178.1(4) . . . . ?
C21 C19 C20 C18 1.0(6) . . . . ?
C21 C19 C20 C17 -177.1(4) . . . . ?
O5 C17 C20 C18 -165.2(4) . . . . ?
N3 C17 C20 C18 14.6(6) . . . . ?
O5 C17 C20 C19 12.8(6) . . . . ?
N3 C17 C20 C19 -167.5(3) . . . . ?
C22 N4 C21 C19 -0.3(6) . . . . ?
C20 C19 C21 N4 -1.0(6) . . . . ?
C21 N4 C22 C18 1.6(6) . . . . ?
C20 C18 C22 N4 -1.5(6) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx2
_database_code_depnum_ccdc_archive 'CCDC 1546975'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;National Chemical Laboratory 
India
;
_audit_update_record             
;
2018-05-28 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            'Suberic acid_isonicotinamide (1:2) cocrystal'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 N4 O6'
_chemical_formula_weight         418.45

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.690(12)
_cell_length_b                   8.987(15)
_cell_length_c                   16.77(3)
_cell_angle_alpha                96.724(6)
_cell_angle_beta                 96.41(2)
_cell_angle_gamma                115.163(15)
_cell_volume                     1025(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2229
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'colour less'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10848
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.243
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4694
_reflns_number_gt                3246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+0.2409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4694
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O -0.0031(3) 0.2558(2) 0.19170(10) 0.0360(5) Uani 1 1 d . . . . .
O1 O 2.6036(3) 2.8400(2) 1.18611(10) 0.0350(5) Uani 1 1 d . . . . .
O6 O 0.8617(3) 1.1058(2) 0.47334(10) 0.0339(5) Uani 1 1 d . . . . .
O3 O 1.7431(3) 1.9851(2) 0.90690(10) 0.0417(5) Uani 1 1 d . . . . .
N4 N 2.7158(3) 2.9547(3) 1.07838(14) 0.0309(5) Uani 1 1 d . . . . .
O5 O 0.6920(3) 0.9307(2) 0.55092(11) 0.0406(5) Uani 1 1 d . . . . .
O4 O 1.8861(3) 2.1704(2) 0.82904(12) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.4354(3) 0.7088(3) 0.42434(13) 0.0306(5) Uani 1 1 d . . . . .
N1 N 2.1319(3) 2.4019(3) 0.95438(12) 0.0305(5) Uani 1 1 d . . . . .
N3 N -0.1126(3) 0.1342(3) 0.29764(14) 0.0293(5) Uani 1 1 d . . . . .
C001 C 0.8386(4) 1.0684(3) 0.54023(14) 0.0265(5) Uani 1 1 d . . . . .
C002 C 1.7606(4) 2.0231(3) 0.84100(14) 0.0278(6) Uani 1 1 d . . . . .
C003 C 0.0041(3) 0.2612(3) 0.26600(14) 0.0249(5) Uani 1 1 d . . . . .
C004 C 1.3871(3) 1.6228(3) 0.68891(14) 0.0251(5) Uani 1 1 d . . . . .
H00A H 1.321352 1.675089 0.658306 0.030 Uiso 1 1 calc R U . . .
H00B H 1.481841 1.611404 0.658215 0.030 Uiso 1 1 calc R U . . .
C005 C 0.1515(3) 0.4167(3) 0.32389(13) 0.0228(5) Uani 1 1 d . . . . .
C006 C 1.4952(4) 1.7373(3) 0.77081(14) 0.0265(5) Uani 1 1 d . . . . .
H00C H 1.401052 1.748657 0.801904 0.032 Uiso 1 1 calc R U . . .
H00D H 1.563018 1.686438 0.801324 0.032 Uiso 1 1 calc R U . . .
C007 C 1.2375(3) 1.4495(3) 0.69573(14) 0.0257(5) Uani 1 1 d . . . . .
H00E H 1.146046 1.460354 0.728620 0.031 Uiso 1 1 calc R U . . .
H00F H 1.303710 1.394080 0.723472 0.031 Uiso 1 1 calc R U . . .
C008 C 2.4321(3) 2.6847(3) 1.05443(13) 0.0242(5) Uani 1 1 d . . . . .
C009 C 0.9715(3) 1.1705(3) 0.61972(14) 0.0258(5) Uani 1 1 d . . . . .
H00G H 1.036790 1.108680 0.641645 0.031 Uiso 1 1 calc R U . . .
H00H H 0.892364 1.184814 0.658347 0.031 Uiso 1 1 calc R U . . .
C010 C 1.6415(4) 1.9095(3) 0.76155(14) 0.0262(5) Uani 1 1 d . . . . .
H01A H 1.729540 1.896865 0.727173 0.031 Uiso 1 1 calc R U . . .
H01B H 1.571808 1.962299 0.733842 0.031 Uiso 1 1 calc R U . . .
C011 C 2.5929(4) 2.8345(3) 1.11155(14) 0.0263(5) Uani 1 1 d . . . . .
C012 C 0.2584(4) 0.5575(3) 0.29196(14) 0.0279(5) Uani 1 1 d . . . . .
H012 H 0.235323 0.556191 0.236184 0.033 Uiso 1 1 calc R U . . .
C013 C 2.3607(4) 2.5310(3) 1.07962(15) 0.0284(6) Uani 1 1 d . . . . .
H013 H 2.411566 2.521274 1.130647 0.034 Uiso 1 1 calc R U . . .
C014 C 2.2134(4) 2.3930(3) 1.02814(15) 0.0306(6) Uani 1 1 d . . . . .
H014 H 2.168750 2.290003 1.044857 0.037 Uiso 1 1 calc R U . . .
C015 C 0.3990(4) 0.6993(3) 0.34380(15) 0.0298(6) Uani 1 1 d . . . . .
H015 H 0.471265 0.791844 0.321625 0.036 Uiso 1 1 calc R U . . .
C016 C 2.2001(4) 2.5514(3) 0.93148(14) 0.0304(6) Uani 1 1 d . . . . .
H016 H 2.143819 2.559016 0.881024 0.037 Uiso 1 1 calc R U . . .
C017 C 1.1247(3) 1.3415(3) 0.61266(14) 0.0245(5) Uani 1 1 d . . . . .
H01C H 1.061624 1.398457 0.584234 0.029 Uiso 1 1 calc R U . . .
H01D H 1.215734 1.327871 0.580356 0.029 Uiso 1 1 calc R U . . .
C018 C 2.3498(4) 2.6952(3) 0.97880(14) 0.0286(6) Uani 1 1 d . . . . .
H018 H 2.394056 2.796349 0.960273 0.034 Uiso 1 1 calc R U . . .
C019 C 0.3303(4) 0.5742(3) 0.45462(15) 0.0343(6) Uani 1 1 d . . . . .
H019 H 0.353507 0.580486 0.510829 0.041 Uiso 1 1 calc R U . . .
C020 C 0.1890(4) 0.4259(3) 0.40755(15) 0.0312(6) Uani 1 1 d . . . . .
H020 H 0.120960 0.334616 0.431407 0.037 Uiso 1 1 calc R U . . .
H4A H 2.808(4) 3.037(4) 1.1131(17) 0.033(8) Uiso 1 1 d . . . . .
H3A H -0.202(4) 0.036(3) 0.2597(17) 0.034(7) Uiso 1 1 d . . . . .
H4B H 2.721(4) 2.953(4) 1.029(2) 0.046(9) Uiso 1 1 d . . . . .
H3B H -0.112(4) 0.136(3) 0.3476(18) 0.037(8) Uiso 1 1 d . . . . .
H5 H 0.612(5) 0.876(4) 0.505(2) 0.057(10) Uiso 1 1 d . . . . .
H4 H 1.952(5) 2.219(4) 0.868(2) 0.062(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O8 C003 1.235(3) . ?
O1 C011 1.238(3) . ?
O6 C001 1.219(3) . ?
O3 C002 1.199(3) . ?
N4 C011 1.326(3) . ?
O5 C001 1.321(3) . ?
O4 C002 1.320(3) . ?
N2 C015 1.333(4) . ?
N2 C019 1.334(3) . ?
N1 C016 1.340(4) . ?
N1 C014 1.350(4) . ?
N3 C003 1.329(3) . ?
C001 C009 1.508(4) . ?
C002 C010 1.507(4) . ?
C003 C005 1.507(3) . ?
C004 C007 1.519(4) . ?
C004 C006 1.524(4) . ?
C005 C020 1.386(4) . ?
C005 C012 1.392(4) . ?
C006 C010 1.516(4) . ?
C007 C017 1.527(4) . ?
C008 C018 1.385(4) . ?
C008 C013 1.390(4) . ?
C008 C011 1.509(4) . ?
C009 C017 1.516(4) . ?
C012 C015 1.381(4) . ?
C013 C014 1.379(4) . ?
C016 C018 1.384(4) . ?
C019 C020 1.383(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
C015 N2 C019 117.5(2) . . ?
C016 N1 C014 117.6(2) . . ?
O6 C001 O5 123.0(2) . . ?
O6 C001 C009 124.9(2) . . ?
O5 C001 C009 112.1(2) . . ?
O3 C002 O4 124.1(2) . . ?
O3 C002 C010 124.4(2) . . ?
O4 C002 C010 111.5(2) . . ?
O8 C003 N3 122.7(2) . . ?
O8 C003 C005 119.3(2) . . ?
N3 C003 C005 118.0(2) . . ?
C007 C004 C006 114.1(2) . . ?
C020 C005 C012 118.1(2) . . ?
C020 C005 C003 123.3(2) . . ?
C012 C005 C003 118.6(2) . . ?
C010 C006 C004 112.6(2) . . ?
C004 C007 C017 112.6(2) . . ?
C018 C008 C013 118.8(2) . . ?
C018 C008 C011 122.6(2) . . ?
C013 C008 C011 118.7(2) . . ?
C001 C009 C017 114.3(2) . . ?
C002 C010 C006 114.3(2) . . ?
O1 C011 N4 123.4(2) . . ?
O1 C011 C008 119.1(2) . . ?
N4 C011 C008 117.5(2) . . ?
C015 C012 C005 119.4(2) . . ?
C014 C013 C008 119.3(2) . . ?
N1 C014 C013 122.4(2) . . ?
N2 C015 C012 122.7(2) . . ?
N1 C016 C018 123.6(2) . . ?
C009 C017 C007 112.5(2) . . ?
C016 C018 C008 118.3(2) . . ?
N2 C019 C020 124.0(3) . . ?
C019 C020 C005 118.3(2) . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.068

