#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:48:46 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246034.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_7246034
loop_
_publ_author_name
'Arif, Nadia'
'Shafiq, Zahid'
'Noureen, Sajida'
'Khalid, Muhammad'
'Ashraf, Abida'
'Yaqub, Muhammad'
'Irshad, Shabana'
'Khan, Muhammad Usman'
'Arshad, Muhammad Nadeem'
'Carmo Braga, Ataualpa Albert'
'Ragab, Ahmed H.'
'Al-Mhyawi, Saedah R'
_publ_section_title
;
 Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO)
 properties of chromene derivatives.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              464
_journal_page_last               477
_journal_paper_doi               10.1039/d2ra07134g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C30 H20 N2 O6, C H4 O'
_chemical_formula_sum            'C31 H24 N2 O7'
_chemical_formula_weight         536.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2019-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                93.498(2)
_cell_angle_beta                 96.303(3)
_cell_angle_gamma                100.317(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1201(7)
_cell_length_b                   11.5487(7)
_cell_length_c                   12.5810(8)
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.29
_cell_volume                     1291.38(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35003
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3797
_exptl_crystal_description       block
_exptl_crystal_F_000             560.3214
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.3515
_refine_diff_density_min         -0.3485
_refine_diff_density_rms         0.0839
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             8.9046
_refine_ls_goodness_of_fit_ref   1.2177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2177
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1107P)²+0.1322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2479
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3085
_reflns_number_total             5884
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ra07134g2.cif
_cod_data_source_block           NA520_NadiaArif_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246032--7246034.cif.'
_cod_database_code               7246034
_publcif_datablock.id            {8d472fd7-55db-4776-9674-c409d6afc10e}
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N1(H1a,H1b)
2.b Ternary CH refined with riding coordinates:
 C17(H17)
2.c Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C29(H29), C15(H15), C14(H14), C13(H13), C12(H12), C5(H5),
 C4(H4), C3(H3), C2(H2), C7(H7)
2.e Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
2.f Idealised tetrahedral OH refined as rotating group:
 O7(H7a)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
O6 O 0.4203(2) 0.45197(15) 0.27500(14) 0.0471(5) Uani 1.000000 .
N1 N 0.5820(3) 0.4699(2) 0.1548(2) 0.0593(7) Uani 1.000000 .
O1 O 0.1255(2) 0.31159(17) 0.06440(16) 0.0552(5) Uani 1.000000 .
O3 O 0.2458(2) 0.65549(15) 0.22250(16) 0.0548(6) Uani 1.000000 .
O4 O 0.2395(2) 0.54416(16) 0.54595(15) 0.0540(5) Uani 1.000000 .
O5 O 0.3788(3) 0.72272(18) 0.56222(17) 0.0676(7) Uani 1.000000 .
O2 O 0.2545(3) 0.4790(2) 0.02479(18) 0.0692(6) Uani 1.000000 .
C16 C 0.4309(3) 0.7950(2) 0.3267(2) 0.0424(6) Uani 1.000000 .
C11 C 0.3028(3) 0.7727(2) 0.2515(2) 0.0452(7) Uani 1.000000 .
C19 C 0.3683(3) 0.4889(2) 0.36654(19) 0.0387(6) Uani 1.000000 .
C18 C 0.4066(3) 0.5998(2) 0.4120(2) 0.0407(6) Uani 1.000000 .
C25 C 0.2662(3) 0.3980(2) 0.40789(19) 0.0405(6) Uani 1.000000 .
C29 C 0.2283(3) 0.2808(2) 0.3656(2) 0.0457(7) Uani 1.000000 .
C21 C 0.5791(3) 0.6393(2) 0.2769(2) 0.0443(7) Uani 1.000000 .
C20 C 0.5306(3) 0.5271(2) 0.2349(2) 0.0439(6) Uani 1.000000 .
C17 C 0.5081(3) 0.6958(2) 0.3659(2) 0.0431(6) Uani 1.000000 .
C24 C 0.1995(3) 0.4312(2) 0.4962(2) 0.0448(7) Uani 1.000000 .
C23 C 0.3457(3) 0.6293(2) 0.5097(2) 0.0489(7) Uani 1.000000 .
N2 N 0.7933(4) 0.7634(3) 0.1951(3) 0.0789(9) Uani 1.000000 .
C9 C 0.1570(3) 0.4328(3) 0.0740(2) 0.0481(7) Uani 1.000000 .
C12 C 0.2405(4) 0.8646(2) 0.2112(2) 0.0565(8) Uani 1.000000 .
C1 C 0.0156(3) 0.2473(3) 0.1149(2) 0.0503(7) Uani 1.000000 .
C13 C 0.3048(4) 0.9790(3) 0.2478(3) 0.0651(9) Uani 1.000000 .
C15 C 0.4906(4) 0.9116(2) 0.3620(3) 0.0569(8) Uani 1.000000 .
C22 C 0.6975(4) 0.7084(3) 0.2328(2) 0.0531(7) Uani 1.000000 .
C8 C 0.0698(3) 0.4934(2) 0.1400(2) 0.0471(7) Uani 1.000000 .
C26 C 0.0928(4) 0.3529(3) 0.5378(2) 0.0551(8) Uani 1.000000 .
C28 C 0.1245(3) 0.2019(2) 0.4090(2) 0.0528(7) Uani 1.000000 .
C6 C -0.0721(3) 0.3050(3) 0.1764(2) 0.0507(7) Uani 1.000000 .
C7 C -0.0395(3) 0.4313(3) 0.1874(2) 0.0518(7) Uani 1.000000 .
C10 C 0.1100(3) 0.6253(2) 0.1499(3) 0.0570(8) Uani 1.000000 .
C14 C 0.4275(4) 1.0041(3) 0.3230(3) 0.0673(9) Uani 1.000000 .
C27 C 0.0538(4) 0.2372(3) 0.4951(2) 0.0553(8) Uani 1.000000 .
O7 O 0.4213(4) 0.2365(3) 0.0515(3) 0.1238(11) Uani 1.000000 .
C5 C -0.1823(4) 0.2349(3) 0.2256(3) 0.0709(10) Uani 1.000000 .
C2 C -0.0034(4) 0.1266(3) 0.1018(3) 0.0701(10) Uani 1.000000 .
C30 C -0.0635(5) 0.1505(3) 0.5389(3) 0.0823(12) Uani 1.000000 .
C3 C -0.1110(5) 0.0606(3) 0.1508(3) 0.0828(12) Uani 1.000000 .
C4 C -0.2003(5) 0.1140(4) 0.2121(3) 0.0870(12) Uani 1.000000 .
C31 C 0.4996(7) 0.1773(6) -0.0078(4) 0.154(3) Uani 1.000000 .
H26 H 0.0467(4) 0.3781(3) 0.5950(2) 0.0661(9) Uiso 1.000000 R
H28 H 0.1009(3) 0.1237(2) 0.3806(2) 0.0633(9) Uiso 1.000000 R
H29 H 0.2734(3) 0.2557(2) 0.3077(2) 0.0548(8) Uiso 1.000000 R
H15 H 0.5750(4) 0.9285(2) 0.4131(3) 0.0683(10) Uiso 1.000000 R
H14 H 0.4685(4) 1.0819(3) 0.3480(3) 0.0807(11) Uiso 1.000000 R
H13 H 0.2635(4) 1.0406(3) 0.2205(3) 0.0782(11) Uiso 1.000000 R
H12 H 0.1562(4) 0.8491(2) 0.1601(2) 0.0679(10) Uiso 1.000000 R
H5 H -0.2432(4) 0.2700(3) 0.2672(3) 0.0851(12) Uiso 1.000000 R
H4 H -0.2738(5) 0.0676(4) 0.2448(3) 0.1044(15) Uiso 1.000000 R
H3 H -0.1245(5) -0.0213(3) 0.1430(3) 0.0994(14) Uiso 1.000000 R
H2 H 0.0563(4) 0.0905(3) 0.0600(3) 0.0841(12) Uiso 1.000000 R
H1a H 0.5123(9) 0.4137(13) 0.1245(12) 0.0711(8) Uiso 1.000000 GR
H1b H 0.608(2) 0.5191(5) 0.1085(10) 0.0711(8) Uiso 1.000000 GR
H17 H 0.5890(3) 0.7308(2) 0.4226(2) 0.0517(8) Uiso 1.000000 R
H7 H -0.0960(3) 0.4714(3) 0.2287(2) 0.0621(9) Uiso 1.000000 R
H10a H 0.0307(3) 0.6593(2) 0.1777(3) 0.0684(10) Uiso 1.000000 R
H10b H 0.1254(3) 0.6545(2) 0.0805(3) 0.0684(10) Uiso 1.000000 R
H7a H 0.345(4) 0.246(5) 0.0148(14) 0.1857(17) Uiso 1.000000 GR
H30a H -0.0219(10) 0.1271(19) 0.6059(11) 0.1234(17) Uiso 1.000000 GR
H30b H -0.1480(14) 0.1867(9) 0.550(2) 0.1234(17) Uiso 1.000000 GR
H30c H -0.095(2) 0.0822(11) 0.4887(11) 0.1234(17) Uiso 1.000000 GR
H31a H 0.4325(9) 0.127(3) -0.063(3) 0.232(4) Uiso 1.000000 GR
H31b H 0.570(4) 0.2320(6) -0.040(3) 0.232(4) Uiso 1.000000 GR
H31c H 0.553(5) 0.130(4) 0.0369(9) 0.232(4) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C20 O6 C19 118.5(2) . . ?
H1a N1 C20 109.7 . . ?
H1b N1 C20 108.7 . . ?
H1b N1 H1a 109.5 . . ?
C1 O1 C9 122.6(2) . . ?
C10 O3 C11 118.3(2) . . ?
C23 O4 C24 121.8(2) . . ?
C17 C16 C11 121.8(2) . . ?
C15 C16 C11 117.7(2) . . ?
C15 C16 C17 120.4(3) . . ?
C16 C11 O3 115.0(2) . . ?
C12 C11 O3 124.0(3) . . ?
C12 C11 C16 120.9(2) . . ?
C18 C19 O6 123.2(2) . . ?
C25 C19 O6 113.4(2) . . ?
C25 C19 C18 123.4(2) . . ?
C17 C18 C19 123.2(2) . . ?
C23 C18 C19 118.6(2) . . ?
C23 C18 C17 118.2(2) . . ?
C29 C25 C19 125.1(2) . . ?
C24 C25 C19 116.8(2) . . ?
C24 C25 C29 118.2(2) . . ?
C28 C29 C25 120.2(3) . . ?
H29 C29 C25 119.90(15) . . ?
H29 C29 C28 119.90(16) . . ?
C17 C21 C20 123.2(2) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C17 118.9(2) . . ?
N1 C20 O6 109.8(2) . . ?
C21 C20 O6 122.1(2) . . ?
C21 C20 N1 128.0(3) . . ?
C18 C17 C16 114.0(2) . . ?
C21 C17 C16 111.7(2) . . ?
C21 C17 C18 108.2(2) . . ?
H17 C17 C16 107.54(14) . . ?
H17 C17 C18 107.54(13) . . ?
H17 C17 C21 107.54(14) . . ?
C25 C24 O4 120.9(2) . . ?
C26 C24 O4 117.6(2) . . ?
C26 C24 C25 121.5(3) . . ?
O5 C23 O4 116.6(3) . . ?
C18 C23 O4 118.1(2) . . ?
C18 C23 O5 125.2(3) . . ?
O2 C9 O1 116.4(3) . . ?
C8 C9 O1 117.7(3) . . ?
C8 C9 O2 125.8(3) . . ?
C13 C12 C11 119.2(3) . . ?
H12 C12 C11 120.41(17) . . ?
H12 C12 C13 120.41(19) . . ?
C6 C1 O1 120.1(3) . . ?
C2 C1 O1 117.5(3) . . ?
C2 C1 C6 122.3(3) . . ?
C14 C13 C12 121.6(3) . . ?
H13 C13 C12 119.20(19) . . ?
H13 C13 C14 119.20(18) . . ?
C14 C15 C16 121.6(3) . . ?
H15 C15 C16 119.20(18) . . ?
H15 C15 C14 119.2(2) . . ?
N2 C22 C21 178.7(3) . . ?
C7 C8 C9 119.9(3) . . ?
C10 C8 C9 115.9(3) . . ?
C10 C8 C7 124.2(3) . . ?
C27 C26 C24 120.3(3) . . ?
H26 C26 C24 119.83(17) . . ?
H26 C26 C27 119.83(18) . . ?
C27 C28 C29 121.2(3) . . ?
H28 C28 C29 119.39(16) . . ?
H28 C28 C27 119.39(17) . . ?
C7 C6 C1 117.7(3) . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C7 124.8(3) . . ?
C6 C7 C8 121.9(3) . . ?
H7 C7 C8 119.03(17) . . ?
H7 C7 C6 119.03(17) . . ?
C8 C10 O3 106.2(2) . . ?
H10a C10 O3 110.49(16) . . ?
H10a C10 C8 110.49(17) . . ?
H10b C10 O3 110.49(16) . . ?
H10b C10 C8 110.49(16) . . ?
H10b C10 H10a 108.7 . . ?
C15 C14 C13 118.9(3) . . ?
H14 C14 C13 120.53(18) . . ?
H14 C14 C15 120.5(2) . . ?
C28 C27 C26 118.5(3) . . ?
C30 C27 C26 121.2(3) . . ?
C30 C27 C28 120.3(3) . . ?
H7a O7 C31 109.5 . . ?
C4 C5 C6 119.7(3) . . ?
H5 C5 C6 120.2(2) . . ?
H5 C5 C4 120.2(2) . . ?
C3 C2 C1 118.9(4) . . ?
H2 C2 C1 120.5(2) . . ?
H2 C2 C3 120.5(2) . . ?
H30a C30 C27 109.5 . . ?
H30b C30 C27 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C27 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C4 C3 C2 120.6(4) . . ?
H3 C3 C2 119.7(2) . . ?
H3 C3 C4 119.7(2) . . ?
C3 C4 C5 120.9(3) . . ?
H4 C4 C5 119.5(2) . . ?
H4 C4 C3 119.5(2) . . ?
H31a C31 O7 109.5 . . ?
H31b C31 O7 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O7 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 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
O6 C19 1.366(3) . ?
O6 C20 1.368(3) . ?
N1 C20 1.344(3) . ?
N1 H1a 0.8600 . ?
N1 H1b 0.8600 . ?
O1 C9 1.372(3) . ?
O1 C1 1.374(3) . ?
O3 C11 1.371(3) . ?
O3 C10 1.431(3) . ?
O4 C24 1.381(3) . ?
O4 C23 1.387(3) . ?
O5 C23 1.202(3) . ?
O2 C9 1.204(3) . ?
C16 C11 1.395(4) . ?
C16 C17 1.527(4) . ?
C16 C15 1.385(4) . ?
C11 C12 1.388(4) . ?
C19 C18 1.341(3) . ?
C19 C25 1.436(3) . ?
C18 C17 1.500(4) . ?
C18 C23 1.450(4) . ?
C25 C29 1.393(4) . ?
C25 C24 1.389(4) . ?
C29 C28 1.375(4) . ?
C29 H29 0.9300 . ?
C21 C20 1.346(4) . ?
C21 C17 1.523(4) . ?
C21 C22 1.409(4) . ?
C17 H17 0.9800 . ?
C24 C26 1.376(4) . ?
N2 C22 1.150(4) . ?
C9 C8 1.445(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C1 C6 1.394(4) . ?
C1 C2 1.371(4) . ?
C13 C14 1.360(5) . ?
C13 H13 0.9300 . ?
C15 C14 1.392(4) . ?
C15 H15 0.9300 . ?
C8 C7 1.338(4) . ?
C8 C10 1.496(4) . ?
C26 C27 1.378(4) . ?
C26 H26 0.9300 . ?
C28 C27 1.395(4) . ?
C28 H28 0.9300 . ?
C6 C7 1.431(4) . ?
C6 C5 1.398(4) . ?
C7 H7 0.9300 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C14 H14 0.9300 . ?
C27 C30 1.504(4) . ?
O7 C31 1.328(5) . ?
O7 H7a 0.8200 . ?
C5 C4 1.374(5) . ?
C5 H5 0.9300 . ?
C2 C3 1.359(5) . ?
C2 H2 0.9300 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
