#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:03:39 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126497.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_7126497
loop_
_publ_author_name
'Yelgaonkar, Shweta P.'
'Kiani, Daniyal'
'Baltrusaitis, Jonas'
'MacGillivray, Leonard R.'
_publ_section_title
;
 Superstructural diversity in salt-cocrystals: higher-order
 hydrogen-bonded assemblies formed using U-shaped dications and with
 assistance of π⁻-π stacking.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6708
_journal_page_last               6710
_journal_paper_doi               10.1039/d0cc02671a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'2(C10 H6 O4), 2(C10 H5 O4), C20 H16 N2, 3(C H3 N O2)'
_chemical_formula_sum            'C63 H47 N5 O22'
_chemical_formula_weight         1226.05
_chemical_name_systematic        Isocoumarin-DPN
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.701(5)
_cell_angle_beta                 100.957(5)
_cell_angle_gamma                99.729(5)
_cell_formula_units_Z            2
_cell_length_a                   13.7033(14)
_cell_length_b                   14.2585(14)
_cell_length_c                   15.6635(16)
_cell_measurement_reflns_used    10912
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1
_cell_volume                     2829.3(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.033
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_recrystallization_method
'slow evaporation from nitromethane-ethanol (v:v 4:1)'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.985
_exptl_transmission_factor_min   0.934
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         11116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0822P)²+0.8634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7939
_reflns_number_total             11116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02671a2.cif
_cod_data_source_block           mcg1711
_cod_depositor_comments
'Adding full bibliography for 7126497--7126499.cif.'
_cod_database_code               7126497
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.959
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00V(H00V), C00W(H00W), C00Z(H00Z), C011(H011), C016(H016),
 C019(H019), C01A(H01A), C01D(H01D), C01G(H01G), C01I(H01I), C01J(H01J),
 C01K(H01K), C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C024(H024), C026(H026), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D)
2.b Idealised Me refined as rotating group:
 C02E(H02E,H02F,H02G), C02F(H02H,H02I,H02J), C02G(H02K,H02L,H02M)
2.c Idealised tetrahedral OH refined as rotating group:
 O004(H004), O00D(H00D)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O001 O 0.44584(9) 0.50742(9) 1.09297(8) 0.0365(3) Uani 1 1 d . . . . .
O002 O -0.06056(10) 0.77888(9) 0.51533(9) 0.0397(3) Uani 1 1 d . . . . .
O003 O 0.61348(10) 0.62419(9) 0.75825(8) 0.0378(3) Uani 1 1 d . . . . .
O004 O 0.57392(10) 0.63737(10) 1.23321(10) 0.0448(4) Uani 1 1 d . . . . .
H004 H 0.616352 0.683492 1.274908 0.067 Uiso 1 1 calc GR . . . .
O005 O 0.41454(11) 0.35623(10) 0.99824(10) 0.0458(3) Uani 1 1 d . . . . .
O006 O -0.20303(11) 0.64588(10) 0.38314(10) 0.0492(4) Uani 1 1 d . . . . .
O007 O 0.47883(11) 0.75091(10) 1.23654(10) 0.0510(4) Uani 1 1 d . . . . .
O008 O 0.56921(12) 0.38838(10) 0.59904(9) 0.0496(4) Uani 1 1 d . . . . .
O009 O 0.47743(12) 0.50470(11) 0.61396(9) 0.0498(4) Uani 1 1 d . . . . .
O00A O 0.65884(12) 0.77516(10) 0.85409(10) 0.0529(4) Uani 1 1 d . . . . .
O00B O -0.11036(11) 0.62579(10) 0.65728(10) 0.0488(4) Uani 1 1 d . . . . .
O00C O -0.28745(12) 0.76076(11) 0.35566(11) 0.0560(4) Uani 1 1 d . . . . .
O00D O -0.35108(12) 0.61490(11) 0.52330(10) 0.0536(4) Uani 1 1 d . . . . .
H00D H -0.390411 0.571205 0.477528 0.080 Uiso 1 1 calc GR . . . .
O00E O 0.08167(12) 0.80378(12) 0.61966(10) 0.0546(4) Uani 1 1 d . . . . .
O00F O -0.25060(13) 0.50551(11) 0.51285(11) 0.0584(4) Uani 1 1 d . . . . .
N00G N 0.29672(13) 0.54248(12) 0.71606(12) 0.0407(4) Uani 1 1 d . . . . .
N00H N 0.43060(14) 0.71223(13) 0.56630(12) 0.0460(4) Uani 1 1 d . . . . .
O00I O 0.03779(13) 0.64449(14) 0.75076(13) 0.0703(5) Uani 1 1 d . . . . .
O00J O 0.63789(17) 1.01520(14) 0.50963(14) 0.0828(6) Uani 1 1 d . . . . .
C00K C 0.36060(14) 0.92595(13) 0.85817(13) 0.0361(4) Uani 1 1 d . . . . .
N00L N 0.60776(17) 0.93658(16) 0.52240(15) 0.0624(5) Uani 1 1 d . . . . .
C00M C 0.38818(15) 0.85521(13) 0.69810(12) 0.0350(4) Uani 1 1 d . . . . .
C00N C 0.25786(14) 0.70006(13) 0.74788(13) 0.0350(4) Uani 1 1 d . . . . .
H00N H 0.215411 0.742755 0.733100 0.042 Uiso 1 1 calc R . . . .
C00O C 0.36483(15) 0.93358(13) 0.76918(13) 0.0374(4) Uani 1 1 d . . . . .
N00P N 0.08242(19) 0.64185(18) 0.38701(16) 0.0757(7) Uani 1 1 d . . . . .
C00Q C 0.36129(15) 0.83782(13) 0.88623(13) 0.0365(4) Uani 1 1 d . . . . .
C00R C 0.34145(14) 0.73587(13) 0.82340(12) 0.0322(4) Uani 1 1 d . . . . .
C00S C 0.49559(15) 0.67001(14) 1.20371(13) 0.0380(4) Uani 1 1 d . . . . .
C00T C 0.78854(14) 0.57342(14) 0.83965(13) 0.0367(4) Uani 1 1 d . . . . .
N00U N 0.80455(19) 1.2098(2) 0.81429(18) 0.0773(7) Uani 1 1 d . . . . .
C00V C 0.37654(16) 0.57342(14) 0.78761(14) 0.0402(5) Uani 1 1 d . . . . .
H00V H 0.416864 0.528441 0.800741 0.048 Uiso 1 1 calc R . . . .
C00W C 0.34357(14) 0.62247(14) 1.07290(12) 0.0353(4) Uani 1 1 d . . . . .
H00W H 0.329123 0.685927 1.094405 0.042 Uiso 1 1 calc R . . . .
C00X C 0.27941(14) 0.55201(14) 0.98959(13) 0.0350(4) Uani 1 1 d . . . . .
C00Y C 0.30263(14) 0.45853(13) 0.96098(12) 0.0345(4) Uani 1 1 d . . . . .
C00Z C 0.47349(15) 0.81594(14) 0.71641(13) 0.0364(4) Uani 1 1 d . . . . .
H00Z H 0.518196 0.838953 0.775518 0.044 Uiso 1 1 calc R . . . .
C010 C 0.77000(14) 0.66766(14) 0.87576(12) 0.0355(4) Uani 1 1 d . . . . .
C011 C 0.49313(16) 0.74422(15) 0.64941(13) 0.0417(5) Uani 1 1 d . . . . .
H011 H 0.551204 0.717279 0.662107 0.050 Uiso 1 1 calc R . . . .
C012 C 0.63354(15) 0.53286(13) 0.72170(12) 0.0352(4) Uani 1 1 d . . . . .
C013 C -0.13906(14) 0.81303(14) 0.47338(13) 0.0362(4) Uani 1 1 d . . . . .
C014 C 0.38856(14) 0.43426(13) 1.01506(13) 0.0360(4) Uani 1 1 d . . . . .
C015 C 0.35668(16) 1.01414(14) 0.92446(15) 0.0473(5) Uani 1 1 d . . . . .
C016 C 0.40093(15) 0.66973(14) 0.84243(13) 0.0367(4) Uani 1 1 d . . . . .
H016 H 0.458205 0.691599 0.893350 0.044 Uiso 1 1 calc R . . . .
C017 C 0.42250(14) 0.59925(13) 1.11960(12) 0.0336(4) Uani 1 1 d . . . . .
C018 C 0.01593(15) 0.84087(15) 0.58833(13) 0.0400(5) Uani 1 1 d . . . . .
C019 C 0.19639(15) 0.57290(16) 0.93626(13) 0.0412(5) Uani 1 1 d . . . . .
H019 H 0.179596 0.635725 0.954716 0.049 Uiso 1 1 calc R . . . .
C01A C 0.83748(16) 0.73574(16) 0.95385(14) 0.0454(5) Uani 1 1 d . . . . .
H01A H 0.824981 0.799632 0.977586 0.055 Uiso 1 1 calc R . . . .
C01B C 0.68065(15) 0.69532(14) 0.83215(13) 0.0379(4) Uani 1 1 d . . . . .
C01C C -0.21573(15) 0.73149(14) 0.39735(14) 0.0405(5) Uani 1 1 d . . . . .
C01D C 0.24393(16) 0.38800(15) 0.88028(14) 0.0429(5) Uani 1 1 d . . . . .
H01D H 0.259946 0.324929 0.860921 0.051 Uiso 1 1 calc R . . . .
C01E C 0.55328(16) 0.47009(14) 0.63786(13) 0.0393(5) Uani 1 1 d . . . . .
O01F O 0.14002(18) 0.72261(17) 0.42388(16) 0.0990(7) Uani 1 1 d . . . . .
C01G C 0.32592(16) 0.82016(16) 0.60979(14) 0.0448(5) Uani 1 1 d . . . . .
H01G H 0.267675 0.846014 0.594403 0.054 Uiso 1 1 calc R . . . .
C01H C -0.26848(17) 0.58493(15) 0.54815(14) 0.0440(5) Uani 1 1 d . . . . .
C01I C 0.35578(17) 1.02066(15) 0.74845(17) 0.0516(5) Uani 1 1 d . . . . .
H01I H 0.355705 1.023736 0.688562 0.062 Uiso 1 1 calc R . . . .
C01J C -0.20529(16) 0.75113(15) 0.66918(13) 0.0419(5) Uani 1 1 d . . . . .
H01J H -0.264759 0.772463 0.647566 0.050 Uiso 1 1 calc R . . . .
C01K C 0.23756(15) 0.60290(14) 0.69529(14) 0.0405(5) Uani 1 1 d . . . . .
H01K H 0.181027 0.578378 0.643697 0.049 Uiso 1 1 calc R . . . .
C01L C -0.07139(15) 0.97812(14) 0.57759(13) 0.0396(4) Uani 1 1 d . . . . .
C01M C 0.13913(16) 0.50242(17) 0.85710(14) 0.0471(5) Uani 1 1 d . . . . .
H01M H 0.082748 0.516906 0.821274 0.056 Uiso 1 1 calc R . . . .
C01N C 0.71660(15) 0.50671(14) 0.75847(13) 0.0384(4) Uani 1 1 d . . . . .
H01N H 0.728710 0.443617 0.731095 0.046 Uiso 1 1 calc R . . . .
C01O C 0.00853(15) 0.94425(14) 0.62085(13) 0.0395(4) Uani 1 1 d . . . . .
C01P C -0.14574(15) 0.90739(14) 0.50007(14) 0.0400(5) Uani 1 1 d . . . . .
H01P H -0.199747 0.928560 0.467992 0.048 Uiso 1 1 calc R . . . .
C01Q C -0.19456(15) 0.66065(15) 0.62846(13) 0.0402(4) Uani 1 1 d . . . . .
C01R C 0.16291(17) 0.41029(16) 0.82904(14) 0.0478(5) Uani 1 1 d . . . . .
H01R H 0.122925 0.362442 0.774105 0.057 Uiso 1 1 calc R . . . .
C01S C 0.93977(17) 0.61655(18) 0.96115(15) 0.0520(6) Uani 1 1 d . . . . .
H01S H 0.997607 0.598768 0.991350 0.062 Uiso 1 1 calc R . . . .
C01T C 0.34909(18) 0.74851(17) 0.54557(14) 0.0498(5) Uani 1 1 d . . . . .
H01T H 0.306511 0.724421 0.485539 0.060 Uiso 1 1 calc R . . . .
C01U C 0.37174(19) 0.84405(16) 0.97681(14) 0.0531(6) Uani 1 1 d . . . . .
H01U H 0.377860 0.786587 0.995682 0.064 Uiso 1 1 calc R . . . .
C01V C 0.3629(2) 1.01450(18) 1.01563(16) 0.0622(7) Uani 1 1 d . . . . .
H01V H 0.359409 1.073128 1.059188 0.075 Uiso 1 1 calc R . . . .
C01W C -0.12646(17) 0.81688(16) 0.74627(14) 0.0452(5) Uani 1 1 d . . . . .
C01X C 0.92204(17) 0.70988(18) 0.99619(15) 0.0534(6) Uani 1 1 d . . . . .
H01X H 0.968073 0.755840 1.049241 0.064 Uiso 1 1 calc R . . . .
C01Y C 0.87548(16) 0.54921(17) 0.88368(15) 0.0471(5) Uani 1 1 d . . . . .
H01Y H 0.889983 0.486244 0.859977 0.057 Uiso 1 1 calc R . . . .
C01Z C 0.08179(17) 1.00891(17) 0.69781(14) 0.0505(5) Uani 1 1 d . . . . .
H01Z H 0.135986 0.985970 0.727465 0.061 Uiso 1 1 calc R . . . .
C020 C 0.34672(19) 1.10452(16) 0.8132(2) 0.0602(7) Uani 1 1 d . . . . .
H020 H 0.338904 1.163028 0.796754 0.072 Uiso 1 1 calc R . . . .
C021 C -0.00514(19) 1.13939(17) 0.68659(17) 0.0597(6) Uani 1 1 d . . . . .
H021 H -0.009577 1.206527 0.709527 0.072 Uiso 1 1 calc R . . . .
C022 C -0.04046(17) 0.78209(16) 0.77575(14) 0.0475(5) Uani 1 1 d . . . . .
O023 O 0.8572(2) 1.2907(2) 0.8475(2) 0.1323(11) Uani 1 1 d . . . . .
C024 C 0.34913(18) 1.10200(15) 0.89940(19) 0.0590(7) Uani 1 1 d . . . . .
H024 H 0.345713 1.159973 0.943776 0.071 Uiso 1 1 calc R . . . .
C025 C -0.03177(17) 0.68229(17) 0.73062(16) 0.0500(5) Uani 1 1 d . . . . .
C026 C -0.07753(17) 1.07673(15) 0.61094(16) 0.0503(5) Uani 1 1 d . . . . .
H026 H -0.131217 1.100659 0.581773 0.060 Uiso 1 1 calc R . . . .
C027 C 0.3736(2) 0.93256(19) 1.04190(16) 0.0678(7) Uani 1 1 d . . . . .
H027 H 0.382365 0.935162 1.104157 0.081 Uiso 1 1 calc R . . . .
C028 C -0.1326(2) 0.91286(17) 0.79155(16) 0.0587(6) Uani 1 1 d . . . . .
H028 H -0.190965 0.937272 0.772936 0.070 Uiso 1 1 calc R . . . .
O029 O 0.6299(3) 0.9226(2) 0.59592(16) 0.1303(11) Uani 1 1 d . . . . .
C02A C 0.07398(19) 1.10580(18) 0.72961(16) 0.0589(6) Uani 1 1 d . . . . .
H02A H 0.123243 1.150118 0.781527 0.071 Uiso 1 1 calc R . . . .
C02B C 0.0393(2) 0.8433(2) 0.84923(17) 0.0642(7) Uani 1 1 d . . . . .
H02B H 0.097767 0.819605 0.869077 0.077 Uiso 1 1 calc R . . . .
C02C C -0.0536(2) 0.9717(2) 0.86324(18) 0.0716(8) Uani 1 1 d . . . . .
H02C H -0.057885 1.037071 0.893595 0.086 Uiso 1 1 calc R . . . .
C02D C 0.0321(2) 0.9379(2) 0.89223(18) 0.0740(8) Uani 1 1 d . . . . .
H02D H 0.085876 0.980008 0.941779 0.089 Uiso 1 1 calc R . . . .
C02E C 0.5475(2) 0.8526(2) 0.4456(2) 0.0791(9) Uani 1 1 d . . . . .
H02E H 0.563869 0.860963 0.389330 0.119 Uiso 1 1 calc GR . . . .
H02F H 0.474688 0.849599 0.441315 0.119 Uiso 1 1 calc GR . . . .
H02G H 0.563356 0.790704 0.454400 0.119 Uiso 1 1 calc GR . . . .
C02F C 0.0373(3) 0.5869(2) 0.4422(3) 0.0924(10) Uani 1 1 d . . . . .
H02H H 0.068272 0.621522 0.506802 0.139 Uiso 1 1 calc GR . . . .
H02I H 0.049813 0.519655 0.427354 0.139 Uiso 1 1 calc GR . . . .
H02J H -0.036380 0.582642 0.429478 0.139 Uiso 1 1 calc GR . . . .
C02G C 0.7331(2) 1.1865(3) 0.7260(2) 0.0968(12) Uani 1 1 d . . . . .
H02K H 0.671009 1.209261 0.734286 0.145 Uiso 1 1 calc GR . . . .
H02L H 0.715567 1.114329 0.696885 0.145 Uiso 1 1 calc GR . . . .
H02M H 0.764657 1.220146 0.687337 0.145 Uiso 1 1 calc GR . . . .
O02H O 0.8061(3) 1.1495(3) 0.8518(3) 0.1736(16) Uani 1 1 d . . . . .
O02I O 0.0590(3) 0.6098(2) 0.30565(19) 0.1732(16) Uani 1 1 d . . . . .
H00G H 0.2778(18) 0.4784(19) 0.6826(16) 0.060(7) Uiso 1 1 d . . . . .
H00H H 0.442(2) 0.662(2) 0.5175(19) 0.076(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C017 O001 C014 121.74(14) . . ?
C013 O002 C018 121.85(15) . . ?
C01B O003 C012 121.94(15) . . ?
C00S O004 H004 109.5 . . ?
C01Q O00B C025 121.96(16) . . ?
C01H O00D H00D 109.5 . . ?
C00V N00G C01K 121.91(17) . . ?
C00V N00G H00G 120.5(15) . . ?
C01K N00G H00G 117.4(16) . . ?
C011 N00H H00H 122.6(17) . . ?
C01T N00H C011 121.92(18) . . ?
C01T N00H H00H 115.5(17) . . ?
C00Q C00K C00O 125.48(16) . . ?
C015 C00K C00O 117.07(18) . . ?
C015 C00K C00Q 117.44(18) . . ?
O00J N00L O029 122.7(2) . . ?
O00J N00L C02E 119.2(2) . . ?
O029 N00L C02E 117.9(2) . . ?
C00Z C00M C00O 121.56(17) . . ?
C00Z C00M C01G 117.68(17) . . ?
C01G C00M C00O 120.74(17) . . ?
C00R C00N H00N 120.2 . . ?
C01K C00N H00N 120.2 . . ?
C01K C00N C00R 119.52(18) . . ?
C00K C00O C00M 123.71(16) . . ?
C01I C00O C00K 119.94(18) . . ?
C01I C00O C00M 116.12(18) . . ?
O01F N00P C02F 119.4(3) . . ?
O02I N00P O01F 120.1(3) . . ?
O02I N00P C02F 120.5(3) . . ?
C00K C00Q C00R 124.70(17) . . ?
C01U C00Q C00K 119.48(17) . . ?
C01U C00Q C00R 115.54(18) . . ?
C00N C00R C00Q 121.24(17) . . ?
C016 C00R C00N 117.89(16) . . ?
C016 C00R C00Q 120.64(17) . . ?
O004 C00S C017 114.12(16) . . ?
O007 C00S O004 126.33(18) . . ?
O007 C00S C017 119.52(17) . . ?
C010 C00T C01N 117.89(17) . . ?
C01Y C00T C010 118.61(18) . . ?
C01Y C00T C01N 123.51(18) . . ?
O023 N00U C02G 119.3(3) . . ?
O02H N00U O023 121.3(4) . . ?
O02H N00U C02G 119.3(3) . . ?
N00G C00V H00V 119.8 . . ?
N00G C00V C016 120.33(18) . . ?
C016 C00V H00V 119.8 . . ?
C00X C00W H00W 119.8 . . ?
C017 C00W H00W 119.8 . . ?
C017 C00W C00X 120.48(17) . . ?
C00Y C00X C00W 117.88(17) . . ?
C019 C00X C00W 123.16(18) . . ?
C019 C00X C00Y 118.95(18) . . ?
C00X C00Y C014 120.36(17) . . ?
C01D C00Y C00X 120.30(18) . . ?
C01D C00Y C014 119.35(17) . . ?
C00M C00Z H00Z 119.9 . . ?
C011 C00Z C00M 120.16(18) . . ?
C011 C00Z H00Z 119.9 . . ?
C00T C010 C01B 120.18(17) . . ?
C01A C010 C00T 120.45(18) . . ?
C01A C010 C01B 119.37(17) . . ?
N00H C011 C00Z 119.92(19) . . ?
N00H C011 H011 120.0 . . ?
C00Z C011 H011 120.0 . . ?
O003 C012 C01E 112.70(16) . . ?
C01N C012 O003 121.79(17) . . ?
C01N C012 C01E 125.51(17) . . ?
O002 C013 C01C 112.62(15) . . ?
C01P C013 O002 122.31(17) . . ?
C01P C013 C01C 125.05(18) . . ?
O001 C014 C00Y 117.12(16) . . ?
O005 C014 O001 116.64(17) . . ?
O005 C014 C00Y 126.24(17) . . ?
C01V C015 C00K 119.9(2) . . ?
C01V C015 C024 119.9(2) . . ?
C024 C015 C00K 120.1(2) . . ?
C00R C016 H016 120.1 . . ?
C00V C016 C00R 119.89(18) . . ?
C00V C016 H016 120.1 . . ?
O001 C017 C00S 113.97(15) . . ?
C00W C017 O001 122.40(16) . . ?
C00W C017 C00S 123.61(17) . . ?
O002 C018 C01O 116.89(17) . . ?
O00E C018 O002 116.63(18) . . ?
O00E C018 C01O 126.47(18) . . ?
C00X C019 H019 120.0 . . ?
C01M C019 C00X 119.99(19) . . ?
C01M C019 H019 120.0 . . ?
C010 C01A H01A 120.1 . . ?
C01X C01A C010 119.8(2) . . ?
C01X C01A H01A 120.1 . . ?
O003 C01B C010 117.41(16) . . ?
O00A C01B O003 116.18(17) . . ?
O00A C01B C010 126.41(18) . . ?
O006 C01C O00C 127.50(18) . . ?
O006 C01C C013 118.18(18) . . ?
O00C C01C C013 114.31(17) . . ?
C00Y C01D H01D 120.2 . . ?
C01R C01D C00Y 119.68(19) . . ?
C01R C01D H01D 120.2 . . ?
O008 C01E O009 126.67(18) . . ?
O008 C01E C012 115.94(19) . . ?
O009 C01E C012 117.39(16) . . ?
C00M C01G H01G 120.1 . . ?
C01T C01G C00M 119.71(19) . . ?
C01T C01G H01G 120.1 . . ?
O00D C01H C01Q 111.90(17) . . ?
O00F C01H O00D 126.1(2) . . ?
O00F C01H C01Q 121.9(2) . . ?
C00O C01I H01I 119.1 . . ?
C00O C01I C020 121.8(2) . . ?
C020 C01I H01I 119.1 . . ?
C01Q C01J H01J 120.0 . . ?
C01Q C01J C01W 120.0(2) . . ?
C01W C01J H01J 120.0 . . ?
N00G C01K C00N 120.45(18) . . ?
N00G C01K H01K 119.8 . . ?
C00N C01K H01K 119.8 . . ?
C01O C01L C01P 117.70(17) . . ?
C026 C01L C01O 119.53(18) . . ?
C026 C01L C01P 122.77(19) . . ?
C019 C01M H01M 119.7 . . ?
C019 C01M C01R 120.7(2) . . ?
C01R C01M H01M 119.7 . . ?
C00T C01N H01N 119.7 . . ?
C012 C01N C00T 120.58(17) . . ?
C012 C01N H01N 119.7 . . ?
C01L C01O C018 120.73(17) . . ?
C01L C01O C01Z 120.31(19) . . ?
C01Z C01O C018 118.94(19) . . ?
C013 C01P C01L 120.47(19) . . ?
C013 C01P H01P 119.8 . . ?
C01L C01P H01P 119.8 . . ?
O00B C01Q C01H 111.31(17) . . ?
C01J C01Q O00B 122.38(18) . . ?
C01J C01Q C01H 126.31(19) . . ?
C01D C01R C01M 120.38(19) . . ?
C01D C01R H01R 119.8 . . ?
C01M C01R H01R 119.8 . . ?
C01X C01S H01S 119.3 . . ?
C01Y C01S H01S 119.3 . . ?
C01Y C01S C01X 121.4(2) . . ?
N00H C01T C01G 120.6(2) . . ?
N00H C01T H01T 119.7 . . ?
C01G C01T H01T 119.7 . . ?
C00Q C01U H01U 119.0 . . ?
C00Q C01U C027 121.9(2) . . ?
C027 C01U H01U 119.0 . . ?
C015 C01V H01V 119.5 . . ?
C027 C01V C015 121.03(19) . . ?
C027 C01V H01V 119.5 . . ?
C022 C01W C01J 117.90(19) . . ?
C028 C01W C01J 122.9(2) . . ?
C028 C01W C022 119.2(2) . . ?
C01A C01X C01S 119.8(2) . . ?
C01A C01X H01X 120.1 . . ?
C01S C01X H01X 120.1 . . ?
C00T C01Y H01Y 120.0 . . ?
C01S C01Y C00T 120.0(2) . . ?
C01S C01Y H01Y 120.0 . . ?
C01O C01Z H01Z 120.4 . . ?
C02A C01Z C01O 119.1(2) . . ?
C02A C01Z H01Z 120.4 . . ?
C01I C020 H020 120.1 . . ?
C024 C020 C01I 119.7(2) . . ?
C024 C020 H020 120.1 . . ?
C026 C021 H021 119.5 . . ?
C026 C021 C02A 120.9(2) . . ?
C02A C021 H021 119.5 . . ?
C01W C022 C025 120.70(19) . . ?
C01W C022 C02B 120.4(2) . . ?
C02B C022 C025 118.9(2) . . ?
C015 C024 H024 119.5 . . ?
C020 C024 C015 121.0(2) . . ?
C020 C024 H024 119.5 . . ?
O00B C025 C022 117.00(19) . . ?
O00I C025 O00B 116.7(2) . . ?
O00I C025 C022 126.3(2) . . ?
C01L C026 H026 120.2 . . ?
C021 C026 C01L 119.6(2) . . ?
C021 C026 H026 120.2 . . ?
C01U C027 H027 120.2 . . ?
C01V C027 C01U 119.6(2) . . ?
C01V C027 H027 120.2 . . ?
C01W C028 H028 120.2 . . ?
C02C C028 C01W 119.5(3) . . ?
C02C C028 H028 120.2 . . ?
C01Z C02A C021 120.6(2) . . ?
C01Z C02A H02A 119.7 . . ?
C021 C02A H02A 119.7 . . ?
C022 C02B H02B 120.3 . . ?
C02D C02B C022 119.4(3) . . ?
C02D C02B H02B 120.3 . . ?
C028 C02C H02C 119.2 . . ?
C028 C02C C02D 121.5(3) . . ?
C02D C02C H02C 119.2 . . ?
C02B C02D C02C 120.0(2) . . ?
C02B C02D H02D 120.0 . . ?
C02C C02D H02D 120.0 . . ?
N00L C02E H02E 109.5 . . ?
N00L C02E H02F 109.5 . . ?
N00L C02E H02G 109.5 . . ?
H02E C02E H02F 109.5 . . ?
H02E C02E H02G 109.5 . . ?
H02F C02E H02G 109.5 . . ?
N00P C02F H02H 109.5 . . ?
N00P C02F H02I 109.5 . . ?
N00P C02F H02J 109.5 . . ?
H02H C02F H02I 109.5 . . ?
H02H C02F H02J 109.5 . . ?
H02I C02F H02J 109.5 . . ?
N00U C02G H02K 109.5 . . ?
N00U C02G H02L 109.5 . . ?
N00U C02G H02M 109.5 . . ?
H02K C02G H02L 109.5 . . ?
H02K C02G H02M 109.5 . . ?
H02L C02G H02M 109.5 . . ?
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
O001 C014 1.381(2) . ?
O001 C017 1.381(2) . ?
O002 C013 1.377(2) . ?
O002 C018 1.381(2) . ?
O003 C012 1.379(2) . ?
O003 C01B 1.378(2) . ?
O004 H004 0.8400 . ?
O004 C00S 1.293(2) . ?
O005 C014 1.206(2) . ?
O006 C01C 1.232(2) . ?
O007 C00S 1.217(2) . ?
O008 C01E 1.246(2) . ?
O009 C01E 1.258(2) . ?
O00A C01B 1.208(2) . ?
O00B C01Q 1.375(2) . ?
O00B C025 1.377(3) . ?
O00C C01C 1.265(2) . ?
O00D H00D 0.8400 . ?
O00D C01H 1.302(3) . ?
O00E C018 1.207(2) . ?
O00F C01H 1.215(2) . ?
N00G C00V 1.329(3) . ?
N00G C01K 1.335(3) . ?
N00G H00G 0.90(3) . ?
N00H C011 1.334(3) . ?
N00H C01T 1.328(3) . ?
N00H H00H 0.96(3) . ?
O00I C025 1.202(3) . ?
O00J N00L 1.207(3) . ?
C00K C00O 1.437(3) . ?
C00K C00Q 1.434(3) . ?
C00K C015 1.429(3) . ?
N00L O029 1.209(3) . ?
N00L C02E 1.456(3) . ?
C00M C00O 1.488(3) . ?
C00M C00Z 1.392(3) . ?
C00M C01G 1.395(3) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.397(3) . ?
C00N C01K 1.371(3) . ?
C00O C01I 1.380(3) . ?
N00P O01F 1.210(3) . ?
N00P C02F 1.458(4) . ?
N00P O02I 1.198(3) . ?
C00Q C00R 1.481(2) . ?
C00Q C01U 1.377(3) . ?
C00R C016 1.397(3) . ?
C00S C017 1.496(3) . ?
C00T C010 1.405(3) . ?
C00T C01N 1.444(3) . ?
C00T C01Y 1.401(3) . ?
N00U O023 1.181(3) . ?
N00U C02G 1.458(4) . ?
N00U O02H 1.159(4) . ?
C00V H00V 0.9500 . ?
C00V C016 1.368(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.444(3) . ?
C00W C017 1.326(3) . ?
C00X C00Y 1.405(3) . ?
C00X C019 1.400(3) . ?
C00Y C014 1.460(3) . ?
C00Y C01D 1.397(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.369(3) . ?
C010 C01A 1.399(3) . ?
C010 C01B 1.450(3) . ?
C011 H011 0.9500 . ?
C012 C01E 1.502(3) . ?
C012 C01N 1.330(3) . ?
C013 C01C 1.511(3) . ?
C013 C01P 1.328(3) . ?
C015 C01V 1.413(3) . ?
C015 C024 1.419(3) . ?
C016 H016 0.9500 . ?
C018 C01O 1.460(3) . ?
C019 H019 0.9500 . ?
C019 C01M 1.376(3) . ?
C01A H01A 0.9500 . ?
C01A C01X 1.377(3) . ?
C01D H01D 0.9500 . ?
C01D C01R 1.374(3) . ?
C01G H01G 0.9500 . ?
C01G C01T 1.366(3) . ?
C01H C01Q 1.494(3) . ?
C01I H01I 0.9500 . ?
C01I C020 1.399(3) . ?
C01J H01J 0.9500 . ?
C01J C01Q 1.332(3) . ?
C01J C01W 1.446(3) . ?
C01K H01K 0.9500 . ?
C01L C01O 1.398(3) . ?
C01L C01P 1.446(3) . ?
C01L C026 1.393(3) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.390(3) . ?
C01N H01N 0.9500 . ?
C01O C01Z 1.405(3) . ?
C01P H01P 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01X 1.386(3) . ?
C01S C01Y 1.374(3) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C027 1.400(3) . ?
C01V H01V 0.9500 . ?
C01V C027 1.355(4) . ?
C01W C022 1.398(3) . ?
C01W C028 1.397(3) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02A 1.374(3) . ?
C020 H020 0.9500 . ?
C020 C024 1.354(4) . ?
C021 H021 0.9500 . ?
C021 C026 1.379(3) . ?
C021 C02A 1.386(4) . ?
C022 C025 1.455(3) . ?
C022 C02B 1.404(3) . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02C 1.375(4) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02D 1.375(4) . ?
C02C H02C 0.9500 . ?
C02C C02D 1.385(4) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9800 . ?
C02E H02F 0.9800 . ?
C02E H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02F H02I 0.9800 . ?
C02F H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02G H02M 0.9800 . ?
