# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ndcdabco
_database_code_depnum_ccdc_archive 'CCDC 2154582'
loop_
_audit_author_name
_audit_author_address
'Ines Collings'
;Empa, Swiss Federal Laboratories for Materials Science and Technology
Switzerland
;
_audit_update_record             
;
2022-03-05 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H7 O4, C6 H13 N2'
_chemical_formula_sum            'C18 H20 N2 O4'
_chemical_formula_weight         328.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 '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                   9.9931(6)
_cell_length_b                   13.1049(6)
_cell_length_c                   13.1232(7)
_cell_angle_alpha                99.940(4)
_cell_angle_beta                 100.300(5)
_cell_angle_gamma                100.364(4)
_cell_volume                     1625.65(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6391
_cell_measurement_theta_min      1.9590
_cell_measurement_theta_max      29.4780

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29088
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         29.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9119
_reflns_number_gt                4612
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2019)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE-2011 (Huebschle, 2011)'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²] 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         9119
_refine_ls_number_parameters     497
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.012
_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
N1 N 0.9243(2) 0.67249(17) 0.68441(18) 0.0388(6) Uani 1 1 d . U . . .
H1 H 0.873(6) 0.604(5) 0.637(5) 0.047 Uiso 0.5 1 d . U P . .
O1 O 0.2158(3) 0.02029(18) -0.07617(17) 0.0687(8) Uani 1 1 d . U . . .
H2B H 0.176(9) -0.048(7) -0.103(7) 0.082 Uiso 0.5 1 d . U P . .
C1 C 0.2444(3) 0.0186(2) 0.0239(2) 0.0484(8) Uani 1 1 d . U . . .
O2 O 0.2046(3) -0.05622(19) 0.06063(19) 0.0909(10) Uani 1 1 d . U . . .
C2 C 0.3366(3) 0.1204(2) 0.0927(2) 0.0395(6) Uani 1 1 d . U . . .
N2 N 1.0755(2) 0.84113(18) 0.80579(18) 0.0421(6) Uani 1 1 d . U . . .
H2 H 1.127(7) 0.917(5) 0.858(5) 0.050 Uiso 0.5 1 d . U P . .
O3 O 0.7694(3) 0.50039(18) 0.56533(17) 0.0639(7) Uani 1 1 d . U . . .
H1B H 0.806(8) 0.567(6) 0.604(6) 0.077 Uiso 0.5 1 d . U P . .
N3 N 0.9216(3) 1.19463(17) 0.65562(19) 0.0399(6) Uani 1 1 d . U . . .
H3B H 0.869(7) 1.154(5) 0.597(5) 0.048 Uiso 0.5 1 d . U P . .
C3 C 0.3766(3) 0.1261(2) 0.1995(2) 0.0392(6) Uani 1 1 d . U . . .
H3 H 0.344680 0.068474 0.227995 0.047 Uiso 1 1 calc R U . . .
O4 O 0.7870(3) 0.57761(18) 0.42889(18) 0.0786(9) Uani 1 1 d . U . . .
C4 C 0.4657(3) 0.21851(19) 0.2670(2) 0.0353(6) Uani 1 1 d . U . . .
N4 N 1.0685(3) 1.31685(17) 0.82423(19) 0.0409(6) Uani 1 1 d . U . . .
H4 H 1.118(7) 1.352(5) 0.891(5) 0.049 Uiso 0.5 1 d . U P . .
C5 C 0.5122(3) 0.30635(19) 0.2224(2) 0.0357(6) Uani 1 1 d . U . . .
O5 O 0.2138(3) 0.43921(17) -0.00054(19) 0.0701(8) Uani 1 1 d . U . . .
H4B H 0.173(9) 0.412(7) -0.065(7) 0.084 Uiso 0.5 1 d . U P . .
C6 C 0.4674(3) 0.2984(2) 0.1125(2) 0.0441(7) Uani 1 1 d . U . . .
H6 H 0.496034 0.355711 0.082580 0.053 Uiso 1 1 calc R U . . .
O6 O 0.1942(3) 0.57729(18) -0.0748(2) 0.0870(10) Uani 1 1 d . U . . .
C7 C 0.3823(3) 0.2073(2) 0.0493(2) 0.0461(7) Uani 1 1 d . U . . .
H7 H 0.354641 0.203100 -0.023079 0.055 Uiso 1 1 calc R U . . .
O7 O 0.7721(3) 0.94385(17) 0.56034(19) 0.0794(9) Uani 1 1 d . U . . .
C8 C 0.6039(3) 0.3985(2) 0.2905(2) 0.0393(6) Uani 1 1 d . U . . .
H8 H 0.637185 0.455812 0.262053 0.047 Uiso 1 1 calc R U . . .
O8 O 0.7745(3) 1.07909(16) 0.47879(19) 0.0671(8) Uani 1 1 d . U . . .
H3C H 0.823(9) 1.117(6) 0.545(7) 0.080 Uiso 0.5 1 d . U P . .
C9 C 0.6436(3) 0.4039(2) 0.3966(2) 0.0385(6) Uani 1 1 d . U . . .
C10 C 0.5955(3) 0.3168(2) 0.4400(2) 0.0429(7) Uani 1 1 d . U . . .
H10 H 0.622592 0.321043 0.512492 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5098(3) 0.2263(2) 0.3775(2) 0.0428(7) Uani 1 1 d . U . . .
H11 H 0.480078 0.169247 0.407475 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7414(3) 0.5029(2) 0.4660(2) 0.0455(7) Uani 1 1 d . U . . .
C14 C 0.3323(3) 0.6084(2) 0.1000(2) 0.0386(6) Uani 1 1 d . U . . .
C13 C 0.2395(3) 0.5394(2) -0.0014(2) 0.0482(7) Uani 1 1 d . U . . .
C15 C 0.3781(3) 0.5644(2) 0.1869(2) 0.0441(7) Uani 1 1 d . U . . .
H15 H 0.350080 0.491897 0.182725 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4633(3) 0.6271(2) 0.2772(2) 0.0421(7) Uani 1 1 d . U . . .
H16 H 0.491935 0.596876 0.334211 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5087(3) 0.73730(18) 0.2857(2) 0.0339(6) Uani 1 1 d . U . . .
C18 C 0.4637(3) 0.78246(19) 0.1984(2) 0.0357(6) Uani 1 1 d . U . . .
C19 C 0.3736(3) 0.7150(2) 0.1059(2) 0.0405(6) Uani 1 1 d . U . . .
H19 H 0.342144 0.743728 0.048477 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5091(3) 0.8924(2) 0.2060(2) 0.0456(7) Uani 1 1 d . U . . .
H20 H 0.480103 0.922437 0.148953 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5952(3) 0.9552(2) 0.2963(2) 0.0466(7) Uani 1 1 d . U . . .
H21 H 0.624646 1.027459 0.300068 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6398(3) 0.9112(2) 0.3838(2) 0.0387(6) Uani 1 1 d . U . . .
C23 C 0.5981(3) 0.8048(2) 0.3782(2) 0.0381(6) Uani 1 1 d . U . . .
H23 H 0.628770 0.776244 0.435959 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7358(3) 0.9807(2) 0.4840(2) 0.0470(7) Uani 1 1 d . U . . .
C25 C 0.8989(4) 0.6785(3) 0.7929(3) 0.0517(9) Uani 0.925(3) 1 d . U P A 1
H25A H 0.916977 0.615909 0.818126 0.062 Uiso 0.925(3) 1 calc R U P A 1
H25B H 0.802346 0.681119 0.792233 0.062 Uiso 0.925(3) 1 calc R U P A 1
C26 C 0.9947(4) 0.7780(3) 0.8666(2) 0.0535(9) Uani 0.925(3) 1 d . U P A 1
H26A H 0.939468 0.820680 0.901548 0.064 Uiso 0.925(3) 1 calc R U P A 1
H26B H 1.058116 0.757708 0.920718 0.064 Uiso 0.925(3) 1 calc R U P A 1
C27 C 1.0710(3) 0.6720(2) 0.6879(3) 0.0543(9) Uani 0.925(3) 1 d . U P A 1
H27A H 1.088160 0.664857 0.616819 0.065 Uiso 0.925(3) 1 calc R U P A 1
H27B H 1.094243 0.612135 0.715926 0.065 Uiso 0.925(3) 1 calc R U P A 1
C28 C 1.1621(3) 0.7755(3) 0.7581(3) 0.0577(10) Uani 0.925(3) 1 d . U P A 1
H28A H 1.228099 0.759515 0.813667 0.069 Uiso 0.925(3) 1 calc R U P A 1
H28B H 1.214250 0.814353 0.716051 0.069 Uiso 0.925(3) 1 calc R U P A 1
C29 C 0.8883(4) 0.7655(2) 0.6465(3) 0.0517(9) Uani 0.925(3) 1 d . U P A 1
H29A H 0.790409 0.764352 0.643695 0.062 Uiso 0.925(3) 1 calc R U P A 1
H29B H 0.904694 0.763406 0.575563 0.062 Uiso 0.925(3) 1 calc R U P A 1
C30 C 0.9774(4) 0.8670(2) 0.7213(3) 0.0553(10) Uani 0.925(3) 1 d . U P A 1
H30A H 1.028897 0.909747 0.681740 0.066 Uiso 0.925(3) 1 calc R U P A 1
H30B H 0.917638 0.908027 0.752514 0.066 Uiso 0.925(3) 1 calc R U P A 1
C25B C 1.030(5) 0.636(4) 0.772(4) 0.066(4) Uiso 0.075(3) 1 d . U P A 2
H25C H 1.087236 0.593999 0.739332 0.079 Uiso 0.075(3) 1 calc R U P A 2
H25D H 0.978792 0.594530 0.813299 0.079 Uiso 0.075(3) 1 calc R U P A 2
C26B C 1.128(5) 0.752(4) 0.850(4) 0.066(4) Uiso 0.075(3) 1 d . U P A 2
H26C H 1.118694 0.756975 0.923033 0.079 Uiso 0.075(3) 1 calc R U P A 2
H26D H 1.225924 0.757188 0.848411 0.079 Uiso 0.075(3) 1 calc R U P A 2
C27B C 1.014(5) 0.743(4) 0.617(4) 0.066(4) Uiso 0.075(3) 1 d . U P A 2
H27C H 1.072916 0.702276 0.583800 0.079 Uiso 0.075(3) 1 calc R U P A 2
H27D H 0.951505 0.762537 0.561370 0.079 Uiso 0.075(3) 1 calc R U P A 2
C28B C 1.101(5) 0.840(4) 0.693(4) 0.066(4) Uiso 0.075(3) 1 d . U P A 2
H28C H 1.078571 0.902700 0.669859 0.079 Uiso 0.075(3) 1 calc R U P A 2
H28D H 1.198798 0.842101 0.693468 0.079 Uiso 0.075(3) 1 calc R U P A 2
C29B C 0.836(5) 0.727(4) 0.741(4) 0.066(4) Uiso 0.075(3) 1 d . U P A 2
H29C H 0.792118 0.681173 0.781295 0.079 Uiso 0.075(3) 1 calc R U P A 2
H29D H 0.763447 0.742480 0.689897 0.079 Uiso 0.075(3) 1 calc R U P A 2
C30B C 0.927(5) 0.842(4) 0.824(4) 0.066(4) Uiso 0.075(3) 1 d . U P A 2
H30C H 0.894923 0.903158 0.804236 0.079 Uiso 0.075(3) 1 calc R U P A 2
H30D H 0.922126 0.841501 0.896976 0.079 Uiso 0.075(3) 1 calc R U P A 2
C31 C 0.8792(4) 1.1598(3) 0.7484(3) 0.0580(10) Uani 0.921(3) 1 d . U P B 1
H31A H 0.888650 1.087167 0.746921 0.070 Uiso 0.921(3) 1 calc R U P B 1
H31B H 0.782198 1.162027 0.746080 0.070 Uiso 0.921(3) 1 calc R U P B 1
C32 C 0.9704(4) 1.2323(3) 0.8504(3) 0.0524(9) Uani 0.921(3) 1 d . U P B 1
H32A H 0.912196 1.263428 0.893022 0.063 Uiso 0.921(3) 1 calc R U P B 1
H32B H 1.021756 1.191195 0.891249 0.063 Uiso 0.921(3) 1 calc R U P B 1
C33 C 1.0691(4) 1.1921(3) 0.6629(3) 0.0562(9) Uani 0.921(3) 1 d . U P B 1
H33A H 1.097961 1.211069 0.600615 0.067 Uiso 0.921(3) 1 calc R U P B 1
H33B H 1.081939 1.120842 0.665155 0.067 Uiso 0.921(3) 1 calc R U P B 1
C34 C 1.1583(3) 1.2693(3) 0.7619(3) 0.0541(9) Uani 0.921(3) 1 d . U P B 1
H34A H 1.214523 1.232094 0.804090 0.065 Uiso 0.921(3) 1 calc R U P B 1
H34B H 1.220467 1.324534 0.741910 0.065 Uiso 0.921(3) 1 calc R U P B 1
C35 C 0.9027(5) 1.3038(2) 0.6570(3) 0.0703(13) Uani 0.921(3) 1 d . U P B 1
H35A H 0.804980 1.305370 0.651282 0.084 Uiso 0.921(3) 1 calc R U P B 1
H35B H 0.932219 1.327968 0.597102 0.084 Uiso 0.921(3) 1 calc R U P B 1
C36 C 0.9884(4) 1.3767(2) 0.7598(3) 0.0570(10) Uani 0.921(3) 1 d . U P B 1
H36A H 1.051936 1.434081 0.743902 0.068 Uiso 0.921(3) 1 calc R U P B 1
H36B H 0.927077 1.407508 0.799493 0.068 Uiso 0.921(3) 1 calc R U P B 1
C31B C 1.003(5) 1.126(4) 0.722(4) 0.066(4) Uiso 0.079(3) 1 d . U P B 2
H31C H 1.048017 1.082650 0.677425 0.079 Uiso 0.079(3) 1 calc R U P B 2
H31D H 0.939435 1.080058 0.750912 0.079 Uiso 0.079(3) 1 calc R U P B 2
C32B C 1.116(5) 1.207(3) 0.815(4) 0.066(4) Uiso 0.079(3) 1 d . U P B 2
H32C H 1.119605 1.182817 0.880939 0.079 Uiso 0.079(3) 1 calc R U P B 2
H32D H 1.207784 1.214421 0.798416 0.079 Uiso 0.079(3) 1 calc R U P B 2
C33B C 1.034(5) 1.281(4) 0.625(4) 0.066(4) Uiso 0.079(3) 1 d . U P B 2
H33C H 1.103950 1.248472 0.597050 0.079 Uiso 0.079(3) 1 calc R U P B 2
H33D H 0.989538 1.314470 0.571336 0.079 Uiso 0.079(3) 1 calc R U P B 2
C34B C 1.104(5) 1.366(4) 0.731(4) 0.066(4) Uiso 0.079(3) 1 d . U P B 2
H34C H 1.204166 1.384711 0.738877 0.079 Uiso 0.079(3) 1 calc R U P B 2
H34D H 1.068139 1.430224 0.730879 0.079 Uiso 0.079(3) 1 calc R U P B 2
C35B C 0.837(5) 1.241(4) 0.726(4) 0.066(4) Uiso 0.079(3) 1 d . U P B 2
H35C H 0.770557 1.184101 0.739845 0.079 Uiso 0.079(3) 1 calc R U P B 2
H35D H 0.783641 1.284187 0.689212 0.079 Uiso 0.079(3) 1 calc R U P B 2
C36B C 0.919(5) 1.309(4) 0.831(4) 0.066(4) Uiso 0.079(3) 1 d . U P B 2
H36C H 0.897548 1.378672 0.841394 0.079 Uiso 0.079(3) 1 calc R U P B 2
H36D H 0.899455 1.276041 0.888709 0.079 Uiso 0.079(3) 1 calc R U P B 2


_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
N1 C29B 1.45(5) . ?
N1 C27 1.460(4) . ?
N1 C29 1.471(4) . ?
N1 C25 1.482(4) . ?
N1 C25B 1.61(5) . ?
N1 C27B 1.65(5) . ?
O1 C1 1.298(4) . ?
C1 O2 1.201(3) . ?
C1 C2 1.513(4) . ?
C2 C3 1.372(4) . ?
C2 C7 1.400(4) . ?
N2 C28 1.468(4) . ?
N2 C30 1.471(4) . ?
N2 C26 1.480(4) . ?
N2 C26B 1.52(5) . ?
N2 C30B 1.55(5) . ?
N2 C28B 1.55(5) . ?
O3 C12 1.291(3) . ?
N3 C33 1.467(4) . ?
N3 C35 1.474(4) . ?
N3 C31 1.476(4) . ?
N3 C35B 1.49(5) . ?
N3 C31B 1.58(4) . ?
N3 C33B 1.61(5) . ?
C3 C4 1.415(3) . ?
O4 C12 1.219(4) . ?
C4 C11 1.418(4) . ?
C4 C5 1.421(4) . ?
N4 C34 1.467(4) . ?
N4 C32 1.473(4) . ?
N4 C36 1.478(4) . ?
N4 C36B 1.49(5) . ?
N4 C34B 1.54(5) . ?
N4 C32B 1.59(4) . ?
C5 C6 1.412(4) . ?
C5 C8 1.426(3) . ?
O5 C13 1.295(4) . ?
C6 C7 1.370(3) . ?
O6 C13 1.212(4) . ?
O7 C24 1.213(3) . ?
C8 C9 1.364(4) . ?
O8 C24 1.294(3) . ?
C9 C10 1.408(4) . ?
C9 C12 1.512(3) . ?
C10 C11 1.365(3) . ?
C14 C19 1.368(3) . ?
C14 C15 1.407(4) . ?
C14 C13 1.512(4) . ?
C15 C16 1.362(3) . ?
C16 C17 1.412(3) . ?
C17 C23 1.418(3) . ?
C17 C18 1.418(4) . ?
C18 C20 1.411(3) . ?
C18 C19 1.421(3) . ?
C20 C21 1.366(4) . ?
C21 C22 1.409(4) . ?
C22 C23 1.367(3) . ?
C22 C24 1.516(4) . ?
C25 C26 1.529(4) . ?
C27 C28 1.530(4) . ?
C29 C30 1.529(4) . ?
C25B C26B 1.70(6) . ?
C27B C28B 1.49(6) . ?
C29B C30B 1.69(6) . ?
C31 C32 1.529(4) . ?
C33 C34 1.521(4) . ?
C35 C36 1.521(4) . ?
C31B C32B 1.59(6) . ?
C33B C34B 1.59(6) . ?
C35B C36B 1.50(6) . ?

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
C27 N1 C29 110.6(3) . . ?
C27 N1 C25 108.8(3) . . ?
C29 N1 C25 108.3(3) . . ?
C29B N1 C25B 107(3) . . ?
C29B N1 C27B 115(3) . . ?
C25B N1 C27B 110(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 121.7(3) . . ?
O1 C1 C2 113.8(3) . . ?
C3 C2 C7 120.0(2) . . ?
C3 C2 C1 118.7(3) . . ?
C7 C2 C1 121.3(2) . . ?
C28 N2 C30 109.4(3) . . ?
C28 N2 C26 107.9(3) . . ?
C30 N2 C26 108.6(3) . . ?
C26B N2 C30B 110(3) . . ?
C26B N2 C28B 111(3) . . ?
C30B N2 C28B 118(3) . . ?
C33 N3 C35 109.7(3) . . ?
C33 N3 C31 108.2(3) . . ?
C35 N3 C31 109.2(3) . . ?
C35B N3 C31B 105(3) . . ?
C35B N3 C33B 114(3) . . ?
C31B N3 C33B 108(3) . . ?
C2 C3 C4 120.9(2) . . ?
C3 C4 C11 122.1(2) . . ?
C3 C4 C5 118.8(2) . . ?
C11 C4 C5 119.0(2) . . ?
C34 N4 C32 109.4(3) . . ?
C34 N4 C36 108.6(3) . . ?
C32 N4 C36 108.9(3) . . ?
C36B N4 C34B 112(3) . . ?
C36B N4 C32B 114(3) . . ?
C34B N4 C32B 108(3) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 C8 122.6(2) . . ?
C4 C5 C8 118.6(2) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C2 120.6(3) . . ?
C9 C8 C5 121.0(2) . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 C12 119.3(2) . . ?
C10 C9 C12 120.8(2) . . ?
C11 C10 C9 121.1(3) . . ?
C10 C11 C4 120.4(3) . . ?
O4 C12 O3 124.5(3) . . ?
O4 C12 C9 121.4(3) . . ?
O3 C12 C9 114.1(3) . . ?
C19 C14 C15 119.8(2) . . ?
C19 C14 C13 119.0(2) . . ?
C15 C14 C13 121.1(2) . . ?
O6 C13 O5 124.7(3) . . ?
O6 C13 C14 121.5(3) . . ?
O5 C13 C14 113.8(3) . . ?
C16 C15 C14 120.6(2) . . ?
C15 C16 C17 121.1(3) . . ?
C16 C17 C23 122.6(2) . . ?
C16 C17 C18 118.9(2) . . ?
C23 C17 C18 118.5(2) . . ?
C20 C18 C17 119.3(2) . . ?
C20 C18 C19 122.2(2) . . ?
C17 C18 C19 118.6(2) . . ?
C14 C19 C18 121.1(2) . . ?
C21 C20 C18 120.7(3) . . ?
C20 C21 C22 120.5(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 C24 119.4(2) . . ?
C21 C22 C24 120.6(2) . . ?
C22 C23 C17 121.0(2) . . ?
O7 C24 O8 124.8(3) . . ?
O7 C24 C22 120.9(3) . . ?
O8 C24 C22 114.3(3) . . ?
N1 C25 C26 109.3(3) . . ?
N2 C26 C25 110.3(3) . . ?
N1 C27 C28 109.7(3) . . ?
N2 C28 C27 110.4(3) . . ?
N1 C29 C30 109.6(2) . . ?
N2 C30 C29 110.4(2) . . ?
N1 C25B C26B 104(3) . . ?
N2 C26B C25B 107(3) . . ?
C28B C27B N1 107(3) . . ?
C27B C28B N2 111(4) . . ?
N1 C29B C30B 112(3) . . ?
N2 C30B C29B 101(3) . . ?
N3 C31 C32 109.8(3) . . ?
N4 C32 C31 109.7(3) . . ?
N3 C33 C34 110.3(3) . . ?
N4 C34 C33 109.7(3) . . ?
N3 C35 C36 109.5(3) . . ?
N4 C36 C35 110.3(2) . . ?
N3 C31B C32B 107(3) . . ?
N4 C32B C31B 106(3) . . ?
C34B C33B N3 105(3) . . ?
N4 C34B C33B 108(3) . . ?
N3 C35B C36B 115(4) . . ?
N4 C36B C35B 105(3) . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.054



# start Validation Reply Form
_vrf_PLAT110_ndcdabco_c2_refi2_a 
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: The monoclinic C2/m symmetry was tested, but the structure could
not be solved nor refined to satisfactory R values.
;
_vrf_PLAT112_ndcdabco_c2_refi2_a 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: The monoclinic C2/m symmetry was tested, but the structure could
not be solved nor refined to satisfactory R values.
;
_vrf_PLAT242_ndcdabco_c2_refi2_a 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: The carboxyl O atom bonded to the C exhibits significant vibrational
 motion since it is not involved in any hydrogen bonding.
;
_vrf_PLAT244_ndcdabco_c2_refi2_a 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: The N atoms are involved in hydrogen bonding to the 2,6-ndc ligand, 
while the C atoms of the dabco exhibit rotational disorder about the N-N axis.
;
_vrf_PLAT250_ndcdabco_c2_refi2_a 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.0 Note  
RESPONSE: There is a large anisotropic vibration of the O atom of the 
carboxyl group.
;
_vrf_PLAT906_ndcdabco_c2_refi2_a 
;
PROBLEM: Large K Value in the Analysis of Variance ......     10.488 Check 
RESPONSE: The large K values are only observed at resolutions below 0.75 
Angstrom.
;
_vrf_PLAT911_ndcdabco_c2_refi2_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: Data collection was performed using omega rotations with two phi 
values. With the triclinic symmetry, a greater number of collection 
orientations are needed.
;
# end Validation Reply Form
