#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:03:39 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126498.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_7126498
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
'C20 H11 O8, C10 H5 O4, C10 H6 O4, C24 H16 N2'
_chemical_formula_sum            'C64 H38 N2 O16'
_chemical_formula_weight         1090.96
_chemical_name_systematic        Isocoumarin-3-acid-DAPN
_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                110.471(5)
_cell_angle_beta                 93.635(5)
_cell_angle_gamma                106.238(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8579(9)
_cell_length_b                   15.7231(16)
_cell_length_c                   20.017(2)
_cell_measurement_reflns_used    6389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.13
_cell_measurement_theta_min      4.801
_cell_volume                     2467.0(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      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Neditonius APEX II Kappa'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0609 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.9349. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method 'slow evaporation-from methanol'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6969
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+0.4880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5890
_reflns_number_total             10085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02671a2.cif
_cod_data_source_block           mcg18171
_cod_depositor_comments
'Adding full bibliography for 7126497--7126499.cif.'
_cod_original_cell_volume        2467.0(4)
_cod_database_code               7126498
_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   0.997
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C018(H018), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01P(H01P), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C021(H021), C022(H022), C023(H023), C025(H025),
 C027(H027), C028(H028), C029(H029), C02A(H02A)
2.b Idealised tetrahedral OH refined as rotating group:
 O00A(H00A)
;
_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 0.52966(18) 0.99391(11) 0.62791(7) 0.0233(4) Uani 1 1 d . . . . .
O002 O 1.09579(18) 1.08054(11) 0.71429(7) 0.0233(4) Uani 1 1 d . . . . .
O003 O 0.6489(2) 0.95951(12) 0.51070(8) 0.0268(4) Uani 1 1 d . . . . .
O004 O 1.2305(2) 1.06275(11) 0.59894(8) 0.0273(4) Uani 1 1 d . . . . .
O005 O 0.4416(2) 0.82598(11) 0.44775(8) 0.0298(4) Uani 1 1 d . . . . .
O006 O 1.1199(2) 1.16544(12) 0.83060(8) 0.0331(5) Uani 1 1 d . . . . .
O007 O 1.0399(2) 0.92342(12) 0.53223(8) 0.0335(5) Uani 1 1 d . . . . .
O008 O 0.5585(2) 1.09872(12) 0.73880(8) 0.0342(5) Uani 1 1 d . . . . .
O009 O 1.3852(2) 0.62152(12) 0.44252(9) 0.0319(4) Uani 1 1 d . . . . .
O00A O 0.8656(2) 0.44151(13) 0.27742(9) 0.0385(5) Uani 1 1 d . . . . .
H00A H 0.946064 0.477137 0.309800 0.058 Uiso 1 1 calc GR . . . .
O00B O 1.1008(2) 0.55577(13) 0.36783(9) 0.0391(5) Uani 1 1 d . . . . .
O00C O 1.0446(2) 0.38325(13) 0.21743(9) 0.0430(5) Uani 1 1 d . . . . .
O00D O 0.8104(2) 0.24579(13) 0.11304(9) 0.0424(5) Uani 1 1 d . . . . .
N00E N 1.0651(2) 0.82066(15) 0.40144(11) 0.0256(5) Uani 1 1 d . . . . .
O00F O 0.9923(2) 0.59370(15) 0.46811(10) 0.0522(6) Uani 1 1 d . . . . .
O00G O 1.6402(2) 0.65747(16) 0.43585(10) 0.0529(6) Uani 1 1 d . . . . .
N00H N 0.4734(3) 0.70614(16) 0.31325(11) 0.0294(6) Uani 1 1 d . . . . .
O00I O 0.7485(3) 0.11715(15) 0.01214(11) 0.0625(7) Uani 1 1 d . . . . .
C00J C 1.0191(3) 0.99970(16) 0.65233(11) 0.0209(6) Uani 1 1 d . . . . .
C00K C 0.8987(3) 1.02031(17) 0.77973(11) 0.0215(5) Uani 1 1 d . . . . .
C00L C 0.5135(3) 0.58125(16) 0.18663(11) 0.0195(5) Uani 1 1 d . . . . .
C00M C 0.6356(3) 0.39438(16) 0.01813(11) 0.0195(5) Uani 1 1 d . . . . .
C00N C 1.0421(3) 1.09379(17) 0.77948(12) 0.0240(6) Uani 1 1 d . . . . .
C00O C 0.7968(3) 0.39433(15) 0.01916(11) 0.0182(5) Uani 1 1 d . . . . .
C00P C 0.4465(3) 0.90789(16) 0.57161(11) 0.0206(5) Uani 1 1 d . . . . .
C00Q C 0.8280(3) 0.32192(16) -0.04012(11) 0.0204(5) Uani 1 1 d . . . . .
C00R C 0.5446(3) 0.51539(16) 0.12319(11) 0.0213(6) Uani 1 1 d . . . . .
C00S C 0.4840(3) 1.02001(18) 0.69477(12) 0.0240(6) Uani 1 1 d . . . . .
C00T C 0.5902(3) 0.46245(16) 0.07525(12) 0.0212(5) Uani 1 1 d . . . . .
C00U C 0.9301(3) 0.46169(16) 0.07395(11) 0.0217(6) Uani 1 1 d . . . . .
C00V C 0.3519(3) 0.94892(17) 0.70579(12) 0.0219(6) Uani 1 1 d . . . . .
C00W C 0.9234(3) 0.53670(17) 0.13979(12) 0.0227(6) Uani 1 1 d . . . . .
C00X C 0.8214(3) 0.93982(16) 0.71579(12) 0.0219(6) Uani 1 1 d . . . . .
C00Y C 0.3919(3) 0.55103(17) 0.22235(11) 0.0235(6) Uani 1 1 d . . . . .
H00Y H 0.321551 0.486785 0.202669 0.028 Uiso 1 1 calc R . . . .
C00Z C 0.9864(3) 0.67571(17) 0.26831(11) 0.0218(6) Uani 1 1 d . . . . .
C010 C 0.8879(3) 0.93255(17) 0.65137(12) 0.0239(6) Uani 1 1 d . . . . .
H010 H 0.837475 0.879048 0.607462 0.029 Uiso 1 1 calc R . . . .
C011 C 0.5166(3) 0.32657(16) -0.03841(11) 0.0248(6) Uani 1 1 d . . . . .
H011 H 0.409909 0.327744 -0.038360 0.030 Uiso 1 1 calc R . . . .
C012 C 0.7008(3) 0.25406(17) -0.09611(12) 0.0252(6) Uani 1 1 d . . . . .
H012 H 0.722363 0.205812 -0.134892 0.030 Uiso 1 1 calc R . . . .
C013 C 0.6099(3) 0.67723(16) 0.21564(11) 0.0228(6) Uani 1 1 d . . . . .
H013 H 0.690552 0.700095 0.191185 0.027 Uiso 1 1 calc R . . . .
C014 C 1.1172(3) 0.75853(17) 0.28411(12) 0.0241(6) Uani 1 1 d . . . . .
H014 H 1.179944 0.764883 0.248302 0.029 Uiso 1 1 calc R . . . .
C015 C 0.9494(3) 0.59996(17) 0.19799(12) 0.0254(6) Uani 1 1 d . . . . .
C016 C 1.1021(3) 0.99486(18) 0.58911(12) 0.0239(6) Uani 1 1 d . . . . .
C017 C 0.5155(3) 0.89522(17) 0.50364(12) 0.0230(6) Uani 1 1 d . . . . .
C018 C 1.1540(3) 0.83039(17) 0.35160(12) 0.0245(6) Uani 1 1 d . . . . .
H018 H 1.242485 0.886889 0.362813 0.029 Uiso 1 1 calc R . . . .
C019 C 0.2714(3) 0.86119(17) 0.64848(12) 0.0232(6) Uani 1 1 d . . . . .
C01A C 0.5491(3) 0.25597(17) -0.09594(12) 0.0261(6) Uani 1 1 d . . . . .
H01A H 0.465438 0.209997 -0.134380 0.031 Uiso 1 1 calc R . . . .
C01B C 0.9398(3) 0.74261(18) 0.38882(12) 0.0267(6) Uani 1 1 d . . . . .
H01B H 0.879737 0.738475 0.425899 0.032 Uiso 1 1 calc R . . . .
C01C C 1.5683(3) 0.62803(17) 0.54004(13) 0.0275(6) Uani 1 1 d . . . . .
C01D C 0.3225(3) 0.84418(17) 0.57922(12) 0.0245(6) Uani 1 1 d . . . . .
H01D H 0.266490 0.786770 0.538846 0.029 Uiso 1 1 calc R . . . .
C01E C 0.3099(3) 0.96856(18) 0.77447(12) 0.0276(6) Uani 1 1 d . . . . .
H01E H 0.364653 1.028205 0.813035 0.033 Uiso 1 1 calc R . . . .
C01F C 0.5878(3) 0.73819(18) 0.27949(12) 0.0267(6) Uani 1 1 d . . . . .
H01F H 0.653919 0.803420 0.299775 0.032 Uiso 1 1 calc R . . . .
C01G C 0.8980(3) 0.66830(17) 0.32202(12) 0.0257(6) Uani 1 1 d . . . . .
H01G H 0.809539 0.612459 0.312746 0.031 Uiso 1 1 calc R . . . .
C01H C 0.8401(3) 1.02958(18) 0.84428(12) 0.0277(6) Uani 1 1 d . . . . .
H01H H 0.892745 1.083690 0.887532 0.033 Uiso 1 1 calc R . . . .
C01I C 0.9850(3) 0.31895(18) -0.04288(12) 0.0284(6) Uani 1 1 d . . . . .
H01I H 1.004089 0.269678 -0.081753 0.034 Uiso 1 1 calc R . . . .
C01J C 0.6857(3) 0.87064(18) 0.71784(13) 0.0273(6) Uani 1 1 d . . . . .
H01J H 0.631811 0.816270 0.674945 0.033 Uiso 1 1 calc R . . . .
C01K C 0.1477(3) 0.79438(18) 0.66138(13) 0.0308(6) Uani 1 1 d . . . . .
H01K H 0.090957 0.734767 0.623156 0.037 Uiso 1 1 calc R . . . .
C01L C 1.0817(3) 0.45715(18) 0.06735(12) 0.0291(6) Uani 1 1 d . . . . .
H01L H 1.169757 0.503864 0.103180 0.035 Uiso 1 1 calc R . . . .
C01M C 1.4412(3) 0.61067(17) 0.57702(13) 0.0287(6) Uani 1 1 d . . . . .
C01N C 1.2611(3) 0.60321(17) 0.47937(13) 0.0285(6) Uani 1 1 d . . . . .
C01O C 0.9089(4) 0.38368(19) 0.22333(13) 0.0332(7) Uani 1 1 d . . . . .
C01P C 0.6292(3) 0.88056(18) 0.78163(13) 0.0318(6) Uani 1 1 d . . . . .
H01P H 0.536905 0.832665 0.782474 0.038 Uiso 1 1 calc R . . . .
C01Q C 0.7691(4) 0.31499(18) 0.16573(13) 0.0322(7) Uani 1 1 d . . . . .
C01R C 1.1036(3) 0.58313(18) 0.43586(14) 0.0313(6) Uani 1 1 d . . . . .
C01S C 0.1074(3) 0.81471(19) 0.72949(14) 0.0331(7) Uani 1 1 d . . . . .
H01S H 0.022994 0.768900 0.737697 0.040 Uiso 1 1 calc R . . . .
C01T C 0.3751(3) 0.61572(19) 0.28670(12) 0.0291(6) Uani 1 1 d . . . . .
H01T H 0.293860 0.595921 0.311988 0.035 Uiso 1 1 calc R . . . .
C01U C 0.1888(3) 0.90107(18) 0.78589(13) 0.0316(6) Uani 1 1 d . . . . .
H01U H 0.160952 0.913785 0.832644 0.038 Uiso 1 1 calc R . . . .
C01V C 0.7057(3) 0.95989(19) 0.84489(13) 0.0339(7) Uani 1 1 d . . . . .
H01V H 0.665342 0.966072 0.888594 0.041 Uiso 1 1 calc R . . . .
C01W C 1.2848(3) 0.59953(17) 0.54437(13) 0.0303(6) Uani 1 1 d . . . . .
H01W H 1.197758 0.589464 0.569204 0.036 Uiso 1 1 calc R . . . .
C01X C 0.6211(4) 0.31832(19) 0.16390(13) 0.0354(7) Uani 1 1 d . . . . .
H01X H 0.597441 0.367057 0.201421 0.042 Uiso 1 1 calc R . . . .
C01Y C 1.1094(3) 0.38540(19) 0.00913(13) 0.0331(7) Uani 1 1 d . . . . .
H01Y H 1.214947 0.383285 0.006095 0.040 Uiso 1 1 calc R . . . .
C01Z C 1.5408(3) 0.63752(19) 0.47098(14) 0.0336(7) Uani 1 1 d . . . . .
C020 C 0.4942(4) 0.24701(19) 0.10415(14) 0.0380(7) Uani 1 1 d . . . . .
C021 C 1.7206(3) 0.63255(18) 0.56712(14) 0.0346(7) Uani 1 1 d . . . . .
H021 H 1.805703 0.643614 0.541409 0.042 Uiso 1 1 calc R . . . .
C022 C 1.4717(4) 0.60080(19) 0.64322(13) 0.0384(7) Uani 1 1 d . . . . .
H022 H 1.388002 0.590304 0.669768 0.046 Uiso 1 1 calc R . . . .
C023 C 1.6229(4) 0.60634(19) 0.66956(15) 0.0412(7) Uani 1 1 d . . . . .
H023 H 1.642925 0.600115 0.714537 0.049 Uiso 1 1 calc R . . . .
C024 C 0.6985(4) 0.1747(2) 0.05459(15) 0.0441(8) Uani 1 1 d . . . . .
C025 C 1.7464(3) 0.62084(18) 0.63148(14) 0.0381(7) Uani 1 1 d . . . . .
H025 H 1.849430 0.622732 0.649805 0.046 Uiso 1 1 calc R . . . .
C026 C 0.5365(4) 0.17551(19) 0.05101(13) 0.0401(8) Uani 1 1 d . . . . .
C027 C 0.3373(4) 0.2470(2) 0.09937(15) 0.0464(8) Uani 1 1 d . . . . .
H027 H 0.308617 0.294820 0.135516 0.056 Uiso 1 1 calc R . . . .
C028 C 0.4175(4) 0.1050(2) -0.00742(15) 0.0518(9) Uani 1 1 d . . . . .
H028 H 0.444512 0.056811 -0.044002 0.062 Uiso 1 1 calc R . . . .
C029 C 0.2218(4) 0.1764(2) 0.04118(16) 0.0558(9) Uani 1 1 d . . . . .
H029 H 0.114295 0.176329 0.037424 0.067 Uiso 1 1 calc R . . . .
C02A C 0.2638(5) 0.1059(2) -0.01140(16) 0.0563(9) Uani 1 1 d . . . . .
H02A H 0.184158 0.057831 -0.050642 0.068 Uiso 1 1 calc R . . . .
H003 H 0.706(4) 0.954(2) 0.4643(19) 0.095(12) Uiso 1 1 d . . . . .
H00H H 0.466(3) 0.743(2) 0.3546(16) 0.060(10) Uiso 1 1 d . . . . .
H00E H 1.086(3) 0.868(2) 0.4449(15) 0.053(9) 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
C00S O001 C00P 121.82(18) . . ?
C00N O002 C00J 121.40(18) . . ?
C017 O003 H003 118.7(18) . . ?
C01Z O009 C01N 122.1(2) . . ?
C01O O00A H00A 109.5 . . ?
C01Q O00D C024 121.7(2) . . ?
C018 N00E C01B 122.8(2) . . ?
C018 N00E H00E 120.5(19) . . ?
C01B N00E H00E 116.7(18) . . ?
C01F N00H C01T 122.6(2) . . ?
C01F N00H H00H 119(2) . . ?
C01T N00H H00H 118(2) . . ?
O002 C00J C016 113.4(2) . . ?
C010 C00J O002 122.3(2) . . ?
C010 C00J C016 124.3(2) . . ?
C00X C00K C00N 120.3(2) . . ?
C01H C00K C00N 119.6(2) . . ?
C01H C00K C00X 120.1(2) . . ?
C00Y C00L C00R 121.4(2) . . ?
C00Y C00L C013 118.7(2) . . ?
C013 C00L C00R 119.9(2) . . ?
C00O C00M C00T 122.2(2) . . ?
C011 C00M C00O 120.2(2) . . ?
C011 C00M C00T 117.6(2) . . ?
O002 C00N C00K 117.15(19) . . ?
O006 C00N O002 116.1(2) . . ?
O006 C00N C00K 126.7(2) . . ?
C00M C00O C00Q 117.37(19) . . ?
C00M C00O C00U 125.2(2) . . ?
C00U C00O C00Q 117.4(2) . . ?
O001 C00P C017 112.7(2) . . ?
C01D C00P O001 122.3(2) . . ?
C01D C00P C017 125.0(2) . . ?
C012 C00Q C00O 119.7(2) . . ?
C01I C00Q C00O 120.1(2) . . ?
C01I C00Q C012 120.1(2) . . ?
C00T C00R C00L 171.2(2) . . ?
O001 C00S C00V 116.94(19) . . ?
O008 C00S O001 116.7(2) . . ?
O008 C00S C00V 126.3(2) . . ?
C00R C00T C00M 176.2(3) . . ?
C00O C00U C00W 126.1(2) . . ?
C01L C00U C00O 120.0(2) . . ?
C01L C00U C00W 113.9(2) . . ?
C019 C00V C00S 120.2(2) . . ?
C01E C00V C00S 119.2(2) . . ?
C01E C00V C019 120.6(2) . . ?
C015 C00W C00U 166.6(3) . . ?
C00K C00X C010 118.0(2) . . ?
C01J C00X C00K 119.0(2) . . ?
C01J C00X C010 123.0(2) . . ?
C00L C00Y H00Y 120.4 . . ?
C01T C00Y C00L 119.2(2) . . ?
C01T C00Y H00Y 120.4 . . ?
C014 C00Z C015 119.5(2) . . ?
C01G C00Z C014 118.8(2) . . ?
C01G C00Z C015 121.7(2) . . ?
C00J C010 C00X 120.8(2) . . ?
C00J C010 H010 119.6 . . ?
C00X C010 H010 119.6 . . ?
C00M C011 H011 119.2 . . ?
C00M C011 C01A 121.7(2) . . ?
C01A C011 H011 119.2 . . ?
C00Q C012 H012 119.1 . . ?
C01A C012 C00Q 121.7(2) . . ?
C01A C012 H012 119.1 . . ?
C00L C013 H013 120.2 . . ?
C01F C013 C00L 119.6(2) . . ?
C01F C013 H013 120.2 . . ?
C00Z C014 H014 120.2 . . ?
C018 C014 C00Z 119.5(2) . . ?
C018 C014 H014 120.2 . . ?
C00W C015 C00Z 177.9(3) . . ?
O004 C016 C00J 117.29(19) . . ?
O007 C016 O004 126.4(2) . . ?
O007 C016 C00J 116.3(2) . . ?
O003 C017 C00P 114.9(2) . . ?
O005 C017 O003 126.8(2) . . ?
O005 C017 C00P 118.4(2) . . ?
N00E C018 C014 119.7(2) . . ?
N00E C018 H018 120.1 . . ?
C014 C018 H018 120.1 . . ?
C00V C019 C01D 118.1(2) . . ?
C01K C019 C00V 118.6(2) . . ?
C01K C019 C01D 123.4(2) . . ?
C011 C01A H01A 120.4 . . ?
C012 C01A C011 119.3(2) . . ?
C012 C01A H01A 120.4 . . ?
N00E C01B H01B 120.1 . . ?
N00E C01B C01G 119.8(2) . . ?
C01G C01B H01B 120.1 . . ?
C01M C01C C01Z 120.0(2) . . ?
C021 C01C C01M 120.9(2) . . ?
C021 C01C C01Z 119.1(2) . . ?
C00P C01D C019 120.5(2) . . ?
C00P C01D H01D 119.8 . . ?
C019 C01D H01D 119.8 . . ?
C00V C01E H01E 120.2 . . ?
C01U C01E C00V 119.7(2) . . ?
C01U C01E H01E 120.2 . . ?
N00H C01F C013 120.0(2) . . ?
N00H C01F H01F 120.0 . . ?
C013 C01F H01F 120.0 . . ?
C00Z C01G H01G 120.3 . . ?
C01B C01G C00Z 119.4(2) . . ?
C01B C01G H01G 120.3 . . ?
C00K C01H H01H 120.1 . . ?
C01V C01H C00K 119.7(2) . . ?
C01V C01H H01H 120.1 . . ?
C00Q C01I H01I 119.5 . . ?
C01Y C01I C00Q 121.0(2) . . ?
C01Y C01I H01I 119.5 . . ?
C00X C01J H01J 119.8 . . ?
C01P C01J C00X 120.4(2) . . ?
C01P C01J H01J 119.8 . . ?
C019 C01K H01K 119.9 . . ?
C01S C01K C019 120.2(2) . . ?
C01S C01K H01K 119.9 . . ?
C00U C01L H01L 119.2 . . ?
C00U C01L C01Y 121.7(2) . . ?
C01Y C01L H01L 119.2 . . ?
C01C C01M C01W 118.7(2) . . ?
C01C C01M C022 118.5(3) . . ?
C022 C01M C01W 122.7(2) . . ?
O009 C01N C01R 112.0(2) . . ?
C01W C01N O009 122.0(2) . . ?
C01W C01N C01R 125.9(2) . . ?
O00A C01O C01Q 111.8(3) . . ?
O00C C01O O00A 126.6(2) . . ?
O00C C01O C01Q 121.6(3) . . ?
C01J C01P H01P 119.6 . . ?
C01J C01P C01V 120.7(2) . . ?
C01V C01P H01P 119.6 . . ?
O00D C01Q C01O 112.2(3) . . ?
C01X C01Q O00D 122.6(2) . . ?
C01X C01Q C01O 125.2(3) . . ?
O00B C01R C01N 114.4(2) . . ?
O00F C01R O00B 127.4(3) . . ?
O00F C01R C01N 118.1(2) . . ?
C01K C01S H01S 119.6 . . ?
C01K C01S C01U 120.7(2) . . ?
C01U C01S H01S 119.6 . . ?
N00H C01T C00Y 119.8(2) . . ?
N00H C01T H01T 120.1 . . ?
C00Y C01T H01T 120.1 . . ?
C01E C01U C01S 120.2(2) . . ?
C01E C01U H01U 119.9 . . ?
C01S C01U H01U 119.9 . . ?
C01H C01V C01P 120.1(2) . . ?
C01H C01V H01V 120.0 . . ?
C01P C01V H01V 120.0 . . ?
C01M C01W H01W 119.9 . . ?
C01N C01W C01M 120.1(2) . . ?
C01N C01W H01W 119.9 . . ?
C01Q C01X H01X 120.0 . . ?
C01Q C01X C020 120.0(3) . . ?
C020 C01X H01X 120.0 . . ?
C01I C01Y C01L 119.8(2) . . ?
C01I C01Y H01Y 120.1 . . ?
C01L C01Y H01Y 120.1 . . ?
O009 C01Z C01C 116.9(2) . . ?
O00G C01Z O009 116.5(2) . . ?
O00G C01Z C01C 126.6(3) . . ?
C026 C020 C01X 117.2(3) . . ?
C027 C020 C01X 122.6(3) . . ?
C027 C020 C026 120.3(3) . . ?
C01C C021 H021 120.3 . . ?
C025 C021 C01C 119.4(3) . . ?
C025 C021 H021 120.3 . . ?
C01M C022 H022 120.0 . . ?
C023 C022 C01M 120.0(3) . . ?
C023 C022 H022 120.0 . . ?
C022 C023 H023 119.5 . . ?
C022 C023 C025 121.0(3) . . ?
C025 C023 H023 119.5 . . ?
O00D C024 C026 117.3(3) . . ?
O00I C024 O00D 115.8(3) . . ?
O00I C024 C026 126.9(3) . . ?
C021 C025 C023 120.3(3) . . ?
C021 C025 H025 119.9 . . ?
C023 C025 H025 119.9 . . ?
C020 C026 C024 121.2(3) . . ?
C020 C026 C028 119.0(3) . . ?
C028 C026 C024 119.8(3) . . ?
C020 C027 H027 120.2 . . ?
C020 C027 C029 119.6(3) . . ?
C029 C027 H027 120.2 . . ?
C026 C028 H028 120.0 . . ?
C02A C028 C026 120.0(3) . . ?
C02A C028 H028 120.0 . . ?
C027 C029 H029 120.0 . . ?
C02A C029 C027 120.1(3) . . ?
C02A C029 H029 120.0 . . ?
C028 C02A C029 121.0(3) . . ?
C028 C02A H02A 119.5 . . ?
C029 C02A H02A 119.5 . . ?
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 C00P 1.383(3) . ?
O001 C00S 1.378(3) . ?
O002 C00J 1.387(2) . ?
O002 C00N 1.384(3) . ?
O003 C017 1.284(3) . ?
O003 H003 1.07(4) . ?
O004 C016 1.272(3) . ?
O005 C017 1.234(3) . ?
O006 C00N 1.209(3) . ?
O007 C016 1.241(3) . ?
O008 C00S 1.204(3) . ?
O009 C01N 1.382(3) . ?
O009 C01Z 1.376(3) . ?
O00A H00A 0.8400 . ?
O00A C01O 1.306(3) . ?
O00B C01R 1.273(3) . ?
O00C C01O 1.217(3) . ?
O00D C01Q 1.378(3) . ?
O00D C024 1.386(3) . ?
N00E C018 1.333(3) . ?
N00E C01B 1.337(3) . ?
N00E H00E 0.89(3) . ?
O00F C01R 1.230(3) . ?
O00G C01Z 1.202(3) . ?
N00H C01F 1.333(3) . ?
N00H C01T 1.335(3) . ?
N00H H00H 0.85(3) . ?
O00I C024 1.212(3) . ?
C00J C010 1.327(3) . ?
C00J C016 1.493(3) . ?
C00K C00N 1.460(3) . ?
C00K C00X 1.407(3) . ?
C00K C01H 1.398(3) . ?
C00L C00R 1.430(3) . ?
C00L C00Y 1.395(3) . ?
C00L C013 1.396(3) . ?
C00M C00O 1.427(3) . ?
C00M C00T 1.435(3) . ?
C00M C011 1.381(3) . ?
C00O C00Q 1.433(3) . ?
C00O C00U 1.429(3) . ?
C00P C017 1.500(3) . ?
C00P C01D 1.321(3) . ?
C00Q C012 1.412(3) . ?
C00Q C01I 1.409(3) . ?
C00R C00T 1.206(3) . ?
C00S C00V 1.464(3) . ?
C00U C00W 1.447(3) . ?
C00U C01L 1.377(3) . ?
C00V C019 1.402(3) . ?
C00V C01E 1.398(3) . ?
C00W C015 1.195(3) . ?
C00X C010 1.433(3) . ?
C00X C01J 1.391(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C01T 1.381(3) . ?
C00Z C014 1.400(3) . ?
C00Z C015 1.434(3) . ?
C00Z C01G 1.388(3) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01A 1.403(3) . ?
C012 H012 0.9500 . ?
C012 C01A 1.353(3) . ?
C013 H013 0.9500 . ?
C013 C01F 1.368(3) . ?
C014 H014 0.9500 . ?
C014 C018 1.371(3) . ?
C018 H018 0.9500 . ?
C019 C01D 1.444(3) . ?
C019 C01K 1.398(3) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01G 1.376(3) . ?
C01C C01M 1.402(3) . ?
C01C C01Z 1.454(4) . ?
C01C C021 1.394(4) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01U 1.376(3) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01V 1.378(3) . ?
C01I H01I 0.9500 . ?
C01I C01Y 1.356(3) . ?
C01J H01J 0.9500 . ?
C01J C01P 1.375(3) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.381(3) . ?
C01L H01L 0.9500 . ?
C01L C01Y 1.401(3) . ?
C01M C01W 1.430(4) . ?
C01M C022 1.406(3) . ?
C01N C01R 1.488(4) . ?
C01N C01W 1.329(3) . ?
C01O C01Q 1.493(4) . ?
C01P H01P 0.9500 . ?
C01P C01V 1.390(3) . ?
C01Q C01X 1.325(4) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.384(3) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C020 1.462(4) . ?
C01Y H01Y 0.9500 . ?
C020 C026 1.409(4) . ?
C020 C027 1.388(4) . ?
C021 H021 0.9500 . ?
C021 C025 1.378(4) . ?
C022 H022 0.9500 . ?
C022 C023 1.376(4) . ?
C023 H023 0.9500 . ?
C023 C025 1.385(4) . ?
C024 C026 1.436(4) . ?
C025 H025 0.9500 . ?
C026 C028 1.411(4) . ?
C027 H027 0.9500 . ?
C027 C029 1.395(4) . ?
C028 H028 0.9500 . ?
C028 C02A 1.364(4) . ?
C029 H029 0.9500 . ?
C029 C02A 1.392(4) . ?
C02A H02A 0.9500 . ?
