# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_cu_vippn_wl0141_cuka100k_run2_
_database_code_depnum_ccdc_archive 'CCDC 2051106'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record
;
2020-12-18 deposited with the CCDC. 2022-05-26 downloaded from the CCDC.
;
_audit_creation_date 2020-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C71 H47 N3'
_chemical_formula_sum 'C71 H47 N3'
_chemical_formula_weight 942.11
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_H-M_alt 'C 1 2/c 1'
_space_group_name_Hall '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 41.3796(13)
_cell_length_b 8.3576(3)
_cell_length_c 30.6626(9)
_cell_angle_alpha 90
_cell_angle_beta 100.697(2)
_cell_angle_gamma 90
_cell_volume 10419.9(6)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 9683
_cell_measurement_temperature 100
_cell_measurement_theta_max 70.10
_cell_measurement_theta_min 2.93
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.532
_exptl_absorpt_correction_T_max 0.7533
_exptl_absorpt_correction_T_min 0.6737
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8943.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier light
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.201
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 3952
_exptl_crystal_preparation ?
_exptl_crystal_size_max 0.568
_exptl_crystal_size_mid 0.232
_exptl_crystal_size_min 0.086
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0856
_diffrn_reflns_av_unetI/netI 0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max 49
_diffrn_reflns_limit_h_min -49
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 36
_diffrn_reflns_limit_l_min -32
_diffrn_reflns_number 61803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 68.236
_diffrn_reflns_theta_min 2.173
_diffrn_ambient_temperature 100
_diffrn_detector 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type 'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker SMART APEX2 area detector'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_type 'Incoatec I\ms'
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 7439
_reflns_number_total 9533
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XL (Sheldrick, 2008)'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max 0.657
_refine_diff_density_min -0.351
_refine_diff_density_rms 0.049
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.027
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 667
_refine_ls_number_reflns 9533
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0687
_refine_ls_R_factor_gt 0.0531
_refine_ls_restrained_S_all 1.027
_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/[\s^2^(Fo^2^)+(0.0725P)^2^+10.8691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1340
_refine_ls_wR_factor_ref 0.1432
_refine_special_details SQUEEZE
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C18(H18), C19(H19),
C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61),
C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
C71(H71)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary ?
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 0.07987(5) 1.2362(2) 0.35452(6) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.41240(4) -0.3708(2) 0.82403(6) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.38074(4) -0.1606(2) 0.83200(5) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.07047(8) 1.3894(5) 0.22383(10) 0.0709(10) Uani 1 1 d . . . . .
H1 H 0.067888 1.424744 0.194635 0.085 Uiso 1 1 calc R . . . .
C2 C 0.08275(8) 1.4940(5) 0.25794(11) 0.0686(9) Uani 1 1 d . . . . .
H2 H 0.088160 1.598477 0.251690 0.082 Uiso 1 1 calc R . . . .
C3 C 0.08685(7) 1.4417(4) 0.30114(10) 0.0533(7) Uani 1 1 d . . . . .
H3 H 0.096034 1.509016 0.324289 0.064 Uiso 1 1 calc R . . . .
C4 C 0.07713(6) 1.2862(3) 0.31012(8) 0.0439(6) Uani 1 1 d . . . . .
C5 C 0.09612(5) 1.0999(3) 0.37373(7) 0.0300(5) Uani 1 1 d . . . . .
C6 C 0.09533(5) 1.1016(2) 0.41927(7) 0.0246(4) Uani 1 1 d . . . . .
C7 C 0.11019(5) 0.9777(2) 0.44624(7) 0.0244(4) Uani 1 1 d . . . . .
H7 H 0.110036 0.978828 0.476524 0.029 Uiso 1 1 calc R . . . .
C8 C 0.12523(5) 0.8528(2) 0.42781(7) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.14152(5) 0.7213(2) 0.45618(7) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.15943(5) 0.7527(2) 0.49876(7) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.160422 0.856745 0.509685 0.030 Uiso 1 1 calc R . . . .
C11 C 0.17566(5) 0.6319(2) 0.52480(7) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.187455 0.655722 0.552912 0.030 Uiso 1 1 calc R . . . .
C12 C 0.17456(5) 0.4746(2) 0.50943(6) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.19451(5) 0.3483(2) 0.53664(6) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.17934(5) 0.2222(2) 0.55565(6) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.19920(5) 0.1059(2) 0.58294(6) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.23362(5) 0.1201(2) 0.59126(6) 0.0227(4) Uani 1 1 d . . . . .
C17 C 0.25421(5) 0.0026(2) 0.62105(6) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.26618(5) -0.1350(3) 0.60421(6) 0.0281(4) Uani 1 1 d . . . . .
H18 H 0.260750 -0.156130 0.573960 0.034 Uiso 1 1 calc R . . . .
C19 C 0.28605(5) -0.2411(2) 0.63166(7) 0.0279(4) Uani 1 1 d . . . . .
H19 H 0.293769 -0.332394 0.619584 0.033 Uiso 1 1 calc R . . . .
C20 C 0.29464(5) -0.2133(2) 0.67710(6) 0.0243(4) Uani 1 1 d . . . . .
C21 C 0.31678(5) -0.3233(2) 0.70658(6) 0.0253(4) Uani 1 1 d . . . . .
C22 C 0.33893(5) -0.2623(2) 0.74275(6) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.339554 -0.152549 0.747889 0.030 Uiso 1 1 calc R . . . .
C23 C 0.36002(5) -0.3614(2) 0.77116(6) 0.0260(4) Uani 1 1 d . . . . .
C24 C 0.38400(5) -0.2997(2) 0.80896(6) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.42813(5) -0.2761(2) 0.85809(6) 0.0248(4) Uani 1 1 d . . . . .
C26 C 0.45975(5) -0.3275(2) 0.88534(7) 0.0264(4) Uani 1 1 d . . . . .
C27 C 0.48262(5) -0.4116(3) 0.86615(8) 0.0336(5) Uani 1 1 d . . . . .
H27 H 0.478453 -0.431748 0.835796 0.040 Uiso 1 1 calc R . . . .
C28 C 0.51153(5) -0.4650(3) 0.89226(8) 0.0365(5) Uani 1 1 d . . . . .
H28 H 0.526824 -0.520056 0.879248 0.044 Uiso 1 1 calc R . . . .
C29 C 0.51786(5) -0.4375(3) 0.93737(8) 0.0327(5) Uani 1 1 d . . . . .
H29 H 0.537223 -0.474777 0.954765 0.039 Uiso 1 1 calc R . . . .
C30 C 0.43726(5) 0.2632(3) 0.94620(8) 0.0343(5) Uani 1 1 d . . . . .
H30 H 0.443435 0.353004 0.963686 0.041 Uiso 1 1 calc R . . . .
C31 C 0.45856(6) 0.1985(3) 0.92128(8) 0.0356(5) Uani 1 1 d . . . . .
H31 H 0.479254 0.243477 0.922344 0.043 Uiso 1 1 calc R . . . .
C32 C 0.44910(5) 0.0667(3) 0.89475(7) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.463636 0.023060 0.878224 0.037 Uiso 1 1 calc R . . . .
C33 C 0.41796(5) -0.0021(2) 0.89234(6) 0.0244(4) Uani 1 1 d . . . . .
C34 C 0.39696(5) 0.0632(3) 0.91816(6) 0.0266(4) Uani 1 1 d . . . . .
H34 H 0.376256 0.018749 0.917347 0.032 Uiso 1 1 calc R . . . .
C35 C 0.40678(5) 0.1947(3) 0.94517(7) 0.0325(5) Uani 1 1 d . . . . .
H35 H 0.392722 0.236768 0.962651 0.039 Uiso 1 1 calc R . . . .
C36 C 0.40962(5) -0.1435(2) 0.86355(6) 0.0244(4) Uani 1 1 d . . . . .
C37 C 0.49532(5) -0.3542(3) 0.95660(7) 0.0305(5) Uani 1 1 d . . . . .
H37 H 0.499560 -0.334870 0.986993 0.037 Uiso 1 1 calc R . . . .
C38 C 0.46650(5) -0.2997(2) 0.93078(7) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.451430 -0.243742 0.943970 0.032 Uiso 1 1 calc R . . . .
C39 C 0.26212(5) 0.0291(3) 0.66661(7) 0.0304(5) Uani 1 1 d . . . . .
H39 H 0.253923 0.119130 0.678688 0.037 Uiso 1 1 calc R . . . .
C40 C 0.28201(5) -0.0767(3) 0.69418(7) 0.0290(5) Uani 1 1 d . . . . .
H40 H 0.287038 -0.056515 0.724513 0.035 Uiso 1 1 calc R . . . .
C41 C 0.18289(5) -0.0171(2) 0.60321(6) 0.0251(4) Uani 1 1 d . . . . .
H41 H 0.195427 -0.095248 0.620139 0.030 Uiso 1 1 calc R . . . .
C42 C 0.14954(5) -0.0227(2) 0.59833(7) 0.0274(4) Uani 1 1 d . . . . .
H42 H 0.139572 -0.101996 0.612495 0.033 Uiso 1 1 calc R . . . .
C43 C 0.13012(5) 0.0925(2) 0.57167(7) 0.0268(4) Uani 1 1 d . . . . .
H43 H 0.107336 0.088211 0.568401 0.032 Uiso 1 1 calc R . . . .
C44 C 0.14421(5) 0.2094(2) 0.55076(6) 0.0244(4) Uani 1 1 d . . . . .
H44 H 0.130873 0.282519 0.532938 0.029 Uiso 1 1 calc R . . . .
C45 C 0.11155(6) 0.9773(3) 0.35492(7) 0.0380(5) Uani 1 1 d . . . . .
H45 H 0.112387 0.977516 0.324823 0.046 Uiso 1 1 calc R . . . .
C46 C 0.12558(5) 0.8550(3) 0.38225(7) 0.0324(5) Uani 1 1 d . . . . .
H46 H 0.135641 0.771090 0.369977 0.039 Uiso 1 1 calc R . . . .
C47 C 0.06793(5) 1.3214(3) 0.38700(7) 0.0301(5) Uani 1 1 d . . . . .
C48 C 0.04883(6) 1.4613(3) 0.38316(8) 0.0362(5) Uani 1 1 d . . . . .
H48 H 0.042388 1.512358 0.355991 0.043 Uiso 1 1 calc R . . . .
C49 C 0.04010(6) 1.5191(3) 0.42094(9) 0.0420(6) Uani 1 1 d . . . . .
H49 H 0.027683 1.612432 0.419293 0.050 Uiso 1 1 calc R . . . .
C50 C 0.04914(6) 1.4432(3) 0.46212(8) 0.0394(5) Uani 1 1 d . . . . .
H50 H 0.042667 1.485817 0.487160 0.047 Uiso 1 1 calc R . . . .
C51 C 0.06762(5) 1.3054(3) 0.46545(7) 0.0303(5) Uani 1 1 d . . . . .
H51 H 0.073669 1.254278 0.492690 0.036 Uiso 1 1 calc R . . . .
C52 C 0.07719(5) 1.2430(2) 0.42764(7) 0.0262(4) Uani 1 1 d . . . . .
C53 C 0.06200(9) 1.2350(5) 0.23197(10) 0.0671(9) Uani 1 1 d . . . . .
H53 H 0.054199 1.165040 0.208822 0.081 Uiso 1 1 calc R . . . .
C54 C 0.06548(8) 1.1864(4) 0.27615(10) 0.0615(8) Uani 1 1 d . . . . .
H54 H 0.059618 1.082640 0.282368 0.074 Uiso 1 1 calc R . . . .
C55 C 0.13973(5) 0.5629(2) 0.44170(7) 0.0260(4) Uani 1 1 d . . . . .
H55 H 0.127548 0.538376 0.413870 0.031 Uiso 1 1 calc R . . . .
C56 C 0.15572(5) 0.4414(2) 0.46789(7) 0.0251(4) Uani 1 1 d . . . . .
H56 H 0.153860 0.336494 0.457618 0.030 Uiso 1 1 calc R . . . .
C57 C 0.22899(5) 0.3602(2) 0.54437(6) 0.0219(4) Uani 1 1 d . . . . .
C58 C 0.24888(5) 0.2465(2) 0.57268(6) 0.0222(4) Uani 1 1 d . . . . .
C59 C 0.28380(5) 0.2680(2) 0.58157(7) 0.0261(4) Uani 1 1 d . . . . .
H59 H 0.296917 0.196450 0.600244 0.031 Uiso 1 1 calc R . . . .
C60 C 0.29819(5) 0.3907(3) 0.56331(7) 0.0298(5) Uani 1 1 d . . . . .
H60 H 0.320880 0.403993 0.570226 0.036 Uiso 1 1 calc R . . . .
C61 C 0.27886(5) 0.4981(3) 0.53389(7) 0.0298(5) Uani 1 1 d . . . . .
H61 H 0.288991 0.579382 0.520675 0.036 Uiso 1 1 calc R . . . .
C62 C 0.24558(5) 0.4837(2) 0.52471(7) 0.0260(4) Uani 1 1 d . . . . .
H62 H 0.233288 0.555636 0.505223 0.031 Uiso 1 1 calc R . . . .
C63 C 0.31649(6) -0.4884(3) 0.69895(7) 0.0306(5) Uani 1 1 d . . . . .
H63 H 0.301783 -0.531762 0.675266 0.037 Uiso 1 1 calc R . . . .
C64 C 0.33811(6) -0.5879(3) 0.72663(7) 0.0355(5) Uani 1 1 d . . . . .
H64 H 0.338082 -0.697252 0.721076 0.043 Uiso 1 1 calc R . . . .
C65 C 0.35964(6) -0.5251(3) 0.76238(7) 0.0309(5) Uani 1 1 d . . . . .
H65 H 0.374014 -0.592618 0.780738 0.037 Uiso 1 1 calc R . . . .
C66 C 0.35105(5) -0.0680(2) 0.82965(6) 0.0232(4) Uani 1 1 d . . . . .
C67 C 0.35017(5) 0.0917(2) 0.81735(7) 0.0274(4) Uani 1 1 d . . . . .
H67 H 0.368734 0.140482 0.810310 0.033 Uiso 1 1 calc R . . . .
C68 C 0.32139(5) 0.1780(3) 0.81564(7) 0.0297(5) Uani 1 1 d . . . . .
H68 H 0.320561 0.285008 0.807207 0.036 Uiso 1 1 calc R . . . .
C69 C 0.29372(5) 0.1049(3) 0.82650(7) 0.0315(5) Uani 1 1 d . . . . .
H69 H 0.274433 0.163165 0.825375 0.038 Uiso 1 1 calc R . . . .
C70 C 0.29489(5) -0.0534(3) 0.83890(7) 0.0297(5) Uani 1 1 d . . . . .
H70 H 0.276412 -0.102035 0.846254 0.036 Uiso 1 1 calc R . . . .
C71 C 0.32369(5) -0.1408(2) 0.84047(6) 0.0260(4) Uani 1 1 d . . . . .
H71 H 0.324493 -0.247986 0.848786 0.031 Uiso 1 1 calc R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0449(11) 0.0308(10) 0.0352(10) 0.0136(8) 0.0150(9) 0.0100(8)
N2 0.0274(9) 0.0251(9) 0.0272(9) 0.0036(7) -0.0002(7) 0.0063(7)
N3 0.0225(8) 0.0225(8) 0.0254(8) 0.0026(7) 0.0001(7) 0.0046(7)
C1 0.066(2) 0.106(3) 0.0385(16) 0.0238(18) 0.0056(14) 0.021(2)
C2 0.0619(19) 0.085(2) 0.0604(19) 0.0346(18) 0.0147(16) 0.0025(17)
C3 0.0496(16) 0.0602(18) 0.0507(15) 0.0213(14) 0.0107(13) 0.0004(13)
C4 0.0471(14) 0.0501(15) 0.0349(12) 0.0144(11) 0.0091(11) 0.0159(12)
C5 0.0300(11) 0.0279(11) 0.0339(11) 0.0107(9) 0.0106(9) 0.0046(9)
C6 0.0183(9) 0.0227(10) 0.0335(11) 0.0008(8) 0.0067(8) -0.0024(8)
C7 0.0196(9) 0.0268(10) 0.0263(10) 0.0017(8) 0.0031(8) -0.0038(8)
C8 0.0208(9) 0.0230(10) 0.0291(10) 0.0035(8) 0.0044(8) -0.0013(8)
C9 0.0205(9) 0.0236(10) 0.0285(10) 0.0026(8) 0.0060(8) -0.0003(8)
C10 0.0245(10) 0.0212(10) 0.0308(10) -0.0015(8) 0.0063(8) -0.0020(8)
C11 0.0228(10) 0.0261(10) 0.0249(10) -0.0008(8) 0.0005(8) -0.0020(8)
C12 0.0206(9) 0.0229(10) 0.0242(9) 0.0032(8) 0.0035(8) -0.0009(8)
C13 0.0240(10) 0.0217(10) 0.0198(9) -0.0019(7) 0.0002(8) 0.0007(8)
C14 0.0241(10) 0.0215(10) 0.0213(9) -0.0030(8) 0.0004(8) -0.0003(8)
C15 0.0239(10) 0.0215(10) 0.0190(9) -0.0014(7) 0.0005(7) 0.0017(8)
C16 0.0237(10) 0.0247(10) 0.0182(9) -0.0028(8) 0.0002(7) 0.0031(8)
C17 0.0218(10) 0.0260(10) 0.0231(9) 0.0003(8) 0.0007(8) -0.0008(8)
C18 0.0340(11) 0.0310(11) 0.0179(9) -0.0015(8) 0.0008(8) 0.0022(9)
C19 0.0349(11) 0.0247(10) 0.0232(10) -0.0011(8) 0.0029(8) 0.0059(9)
C20 0.0246(10) 0.0246(10) 0.0225(9) 0.0002(8) 0.0010(8) -0.0003(8)
C21 0.0270(10) 0.0283(11) 0.0204(9) 0.0018(8) 0.0043(8) 0.0027(8)
C22 0.0273(10) 0.0230(10) 0.0233(9) 0.0002(8) 0.0020(8) 0.0035(8)
C23 0.0285(10) 0.0269(10) 0.0220(9) 0.0030(8) 0.0030(8) 0.0033(8)
C24 0.0273(10) 0.0227(10) 0.0249(10) 0.0024(8) 0.0021(8) 0.0040(8)
C25 0.0242(10) 0.0254(10) 0.0241(10) 0.0032(8) 0.0026(8) 0.0027(8)
C26 0.0230(10) 0.0219(10) 0.0330(11) 0.0043(8) 0.0020(8) 0.0011(8)
C27 0.0314(11) 0.0347(12) 0.0332(11) -0.0014(9) 0.0020(9) 0.0086(9)
C28 0.0276(11) 0.0339(12) 0.0466(13) -0.0027(10) 0.0034(10) 0.0098(9)
C29 0.0232(10) 0.0283(11) 0.0425(12) 0.0077(9) -0.0042(9) 0.0019(9)
C30 0.0329(12) 0.0265(11) 0.0382(12) -0.0036(9) -0.0069(9) 0.0008(9)
C31 0.0290(11) 0.0334(12) 0.0417(12) 0.0041(10) -0.0003(10) -0.0050(9)
C32 0.0280(11) 0.0304(11) 0.0326(11) 0.0037(9) 0.0035(9) 0.0023(9)
C33 0.0231(10) 0.0227(10) 0.0251(10) 0.0054(8) -0.0017(8) 0.0028(8)
C34 0.0215(10) 0.0293(11) 0.0269(10) 0.0013(8) -0.0009(8) 0.0026(8)
C35 0.0315(11) 0.0330(12) 0.0312(11) 0.0002(9) 0.0016(9) 0.0086(9)
C36 0.0208(9) 0.0274(10) 0.0237(9) 0.0047(8) 0.0008(8) 0.0019(8)
C37 0.0290(11) 0.0313(11) 0.0291(10) 0.0075(9) -0.0002(9) -0.0008(9)
C38 0.0219(10) 0.0269(10) 0.0308(10) 0.0054(8) 0.0046(8) 0.0015(8)
C39 0.0320(11) 0.0308(11) 0.0267(10) -0.0061(9) 0.0008(9) 0.0084(9)
C40 0.0304(11) 0.0345(11) 0.0190(9) -0.0040(8) -0.0034(8) 0.0059(9)
C41 0.0282(10) 0.0232(10) 0.0219(9) 0.0014(8) -0.0007(8) 0.0005(8)
C42 0.0302(11) 0.0240(10) 0.0272(10) -0.0006(8) 0.0034(8) -0.0063(8)
C43 0.0200(10) 0.0284(11) 0.0304(10) -0.0033(8) 0.0008(8) -0.0034(8)
C44 0.0233(10) 0.0235(10) 0.0240(9) -0.0021(8) -0.0020(8) 0.0004(8)
C45 0.0460(14) 0.0423(13) 0.0283(11) 0.0088(10) 0.0131(10) 0.0119(11)
C46 0.0350(12) 0.0293(11) 0.0346(11) 0.0028(9) 0.0114(9) 0.0091(9)
C47 0.0284(11) 0.0240(11) 0.0399(12) 0.0058(9) 0.0112(9) 0.0025(8)
C48 0.0335(12) 0.0281(11) 0.0464(13) 0.0108(10) 0.0060(10) 0.0031(9)
C49 0.0337(12) 0.0272(12) 0.0649(16) -0.0057(11) 0.0091(11) 0.0064(10)
C50 0.0337(12) 0.0401(13) 0.0427(13) -0.0107(11) 0.0023(10) 0.0059(10)
C51 0.0236(10) 0.0310(11) 0.0343(11) -0.0045(9) 0.0000(9) 0.0011(9)
C52 0.0192(9) 0.0233(10) 0.0354(11) 0.0019(8) 0.0032(8) -0.0029(8)
C53 0.080(2) 0.075(2) 0.0433(16) 0.0060(15) 0.0037(15) 0.0180(18)
C54 0.077(2) 0.0453(16) 0.0500(16) 0.0043(13) -0.0195(15) 0.0111(15)
C55 0.0246(10) 0.0274(11) 0.0239(9) 0.0002(8) -0.0012(8) -0.0011(8)
C56 0.0263(10) 0.0202(10) 0.0276(10) -0.0012(8) 0.0018(8) -0.0014(8)
C57 0.0231(10) 0.0233(10) 0.0188(9) -0.0045(7) 0.0025(7) -0.0002(8)
C58 0.0229(10) 0.0245(10) 0.0183(9) -0.0050(7) 0.0015(7) 0.0003(8)
C59 0.0232(10) 0.0283(10) 0.0255(10) -0.0040(8) 0.0013(8) 0.0039(8)
C60 0.0210(10) 0.0318(11) 0.0374(11) -0.0104(9) 0.0071(9) -0.0024(8)
C61 0.0305(11) 0.0265(11) 0.0347(11) -0.0057(9) 0.0122(9) -0.0052(9)
C62 0.0289(11) 0.0238(10) 0.0259(10) -0.0016(8) 0.0068(8) 0.0012(8)
C63 0.0400(12) 0.0279(11) 0.0214(10) -0.0010(8) -0.0008(9) 0.0000(9)
C64 0.0531(14) 0.0213(11) 0.0306(11) 0.0020(9) 0.0044(10) 0.0023(10)
C65 0.0391(12) 0.0258(11) 0.0256(10) 0.0048(8) -0.0001(9) 0.0077(9)
C66 0.0212(9) 0.0261(10) 0.0204(9) -0.0001(8) -0.0007(7) 0.0067(8)
C67 0.0255(10) 0.0267(11) 0.0291(10) 0.0009(8) 0.0024(8) 0.0014(8)
C68 0.0334(11) 0.0242(10) 0.0303(10) 0.0012(8) 0.0025(9) 0.0064(9)
C69 0.0270(11) 0.0381(12) 0.0281(10) -0.0038(9) 0.0013(8) 0.0107(9)
C70 0.0237(10) 0.0347(12) 0.0306(11) -0.0014(9) 0.0046(8) 0.0007(9)
C71 0.0286(10) 0.0239(10) 0.0240(9) 0.0018(8) 0.0006(8) 0.0019(8)
_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 C4 1.408(3) . ?
N1 C5 1.397(3) . ?
N1 C47 1.388(3) . ?
N2 C24 1.321(3) . ?
N2 C25 1.374(3) . ?
N3 C24 1.380(3) . ?
N3 C36 1.398(2) . ?
N3 C66 1.442(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C1 C53 1.372(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(4) . ?
C4 C54 1.351(4) . ?
C5 C6 1.403(3) . ?
C5 C45 1.388(3) . ?
C6 C7 1.395(3) . ?
C6 C52 1.448(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C8 C9 1.484(3) . ?
C8 C46 1.400(3) . ?
C9 C10 1.401(3) . ?
C9 C55 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(3) . ?
C12 C13 1.495(3) . ?
C12 C56 1.392(3) . ?
C13 C14 1.407(3) . ?
C13 C57 1.406(3) . ?
C14 C15 1.437(3) . ?
C14 C44 1.438(3) . ?
C15 C16 1.405(3) . ?
C15 C41 1.434(3) . ?
C16 C17 1.495(3) . ?
C16 C58 1.404(3) . ?
C17 C18 1.389(3) . ?
C17 C39 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(3) . ?
C20 C21 1.481(3) . ?
C20 C40 1.398(3) . ?
C21 C22 1.397(3) . ?
C21 C63 1.400(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(3) . ?
C23 C24 1.472(3) . ?
C23 C65 1.394(3) . ?
C25 C26 1.479(3) . ?
C25 C36 1.375(3) . ?
C26 C27 1.394(3) . ?
C26 C38 1.389(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9300 . ?
C29 C37 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(3) . ?
C30 C35 1.380(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C33 C34 1.391(3) . ?
C33 C36 1.477(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.361(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.413(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.358(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.379(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.404(3) . ?
C47 C52 1.397(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.401(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.394(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.396(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.438(3) . ?
C57 C62 1.433(3) . ?
C58 C59 1.431(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.357(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.411(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.359(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.389(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.381(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.386(3) . ?
C66 C71 1.379(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.385(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.392(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.375(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.391(3) . ?
C71 H71 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
C5 N1 C4 126.6(2) . . ?
C47 N1 C4 124.48(19) . . ?
C47 N1 C5 108.88(17) . . ?
C24 N2 C25 105.77(17) . . ?
C24 N3 C36 106.75(16) . . ?
C24 N3 C66 126.13(16) . . ?
C36 N3 C66 126.18(17) . . ?
C2 C1 H1 119.1 . . ?
C53 C1 H1 119.1 . . ?
C53 C1 C2 121.8(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 N1 119.3(3) . . ?
C54 C4 N1 121.0(3) . . ?
C54 C4 C3 119.6(3) . . ?
N1 C5 C6 108.23(18) . . ?
C45 C5 N1 130.5(2) . . ?
C45 C5 C6 121.26(19) . . ?
C5 C6 C52 107.09(18) . . ?
C7 C6 C5 119.54(19) . . ?
C7 C6 C52 133.37(19) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.92(18) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.52(18) . . ?
C7 C8 C46 119.00(18) . . ?
C46 C8 C9 120.46(18) . . ?
C10 C9 C8 120.77(18) . . ?
C55 C9 C8 121.70(18) . . ?
C55 C9 C10 117.54(18) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.18(19) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.79(18) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.79(17) . . ?
C56 C12 C11 118.34(18) . . ?
C56 C12 C13 121.82(18) . . ?
C14 C13 C12 121.16(17) . . ?
C57 C13 C12 118.82(17) . . ?
C57 C13 C14 119.98(17) . . ?
C13 C14 C15 119.80(17) . . ?
C13 C14 C44 122.19(18) . . ?
C15 C14 C44 117.92(18) . . ?
C16 C15 C14 119.97(18) . . ?
C16 C15 C41 121.68(17) . . ?
C41 C15 C14 118.24(17) . . ?
C15 C16 C17 119.92(17) . . ?
C58 C16 C15 120.47(17) . . ?
C58 C16 C17 119.58(17) . . ?
C18 C17 C16 121.26(17) . . ?
C18 C17 C39 118.10(18) . . ?
C39 C17 C16 120.64(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.16(18) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.95(19) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 121.42(18) . . ?
C19 C20 C40 117.88(18) . . ?
C40 C20 C21 120.69(17) . . ?
C22 C21 C20 119.88(18) . . ?
C22 C21 C63 118.45(18) . . ?
C63 C21 C20 121.67(18) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.60(19) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 122.62(19) . . ?
C22 C23 C65 118.78(19) . . ?
C65 C23 C24 118.52(18) . . ?
N2 C24 N3 111.41(17) . . ?
N2 C24 C23 122.93(18) . . ?
N3 C24 C23 125.61(17) . . ?
N2 C25 C26 120.45(18) . . ?
N2 C25 C36 111.16(17) . . ?
C36 C25 C26 128.25(19) . . ?
C27 C26 C25 120.43(19) . . ?
C38 C26 C25 120.69(18) . . ?
C38 C26 C27 118.81(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C37 119.68(19) . . ?
C37 C29 H29 120.2 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C35 120.0(2) . . ?
C35 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C36 118.07(18) . . ?
C34 C33 C32 118.35(19) . . ?
C34 C33 C36 123.56(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.31(19) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.4(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N3 C36 C33 124.77(17) . . ?
C25 C36 N3 104.89(17) . . ?
C25 C36 C33 130.10(18) . . ?
C29 C37 H37 119.9 . . ?
C29 C37 C38 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C26 C38 H38 119.6 . . ?
C37 C38 C26 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
C17 C39 H39 119.5 . . ?
C40 C39 C17 120.91(19) . . ?
C40 C39 H39 119.5 . . ?
C20 C40 H40 119.5 . . ?
C39 C40 C20 120.97(18) . . ?
C39 C40 H40 119.5 . . ?
C15 C41 H41 119.1 . . ?
C42 C41 C15 121.75(18) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.78(19) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.00(19) . . ?
C44 C43 H43 119.5 . . ?
C14 C44 H44 119.4 . . ?
C43 C44 C14 121.26(18) . . ?
C43 C44 H44 119.4 . . ?
C5 C45 H45 121.0 . . ?
C46 C45 C5 117.9(2) . . ?
C46 C45 H45 121.0 . . ?
C8 C46 H46 118.8 . . ?
C45 C46 C8 122.3(2) . . ?
C45 C46 H46 118.8 . . ?
N1 C47 C48 129.6(2) . . ?
N1 C47 C52 108.92(18) . . ?
C52 C47 C48 121.5(2) . . ?
C47 C48 H48 121.4 . . ?
C49 C48 C47 117.2(2) . . ?
C49 C48 H48 121.4 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.4(2) . . ?
C50 C49 H49 118.8 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(2) . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C6 106.86(18) . . ?
C51 C52 C6 133.6(2) . . ?
C51 C52 C47 119.55(19) . . ?
C1 C53 H53 121.1 . . ?
C1 C53 C54 117.8(3) . . ?
C54 C53 H53 121.1 . . ?
C4 C54 C53 121.8(3) . . ?
C4 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C9 C55 H55 119.3 . . ?
C56 C55 C9 121.38(18) . . ?
C56 C55 H55 119.3 . . ?
C12 C56 H56 119.6 . . ?
C55 C56 C12 120.70(19) . . ?
C55 C56 H56 119.6 . . ?
C13 C57 C58 120.28(18) . . ?
C13 C57 C62 122.03(18) . . ?
C62 C57 C58 117.69(17) . . ?
C16 C58 C57 119.46(17) . . ?
C16 C58 C59 122.12(18) . . ?
C59 C58 C57 118.42(18) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.42(19) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.27(19) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(2) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 H62 119.2 . . ?
C61 C62 C57 121.52(19) . . ?
C61 C62 H62 119.2 . . ?
C21 C63 H63 119.9 . . ?
C64 C63 C21 120.22(19) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.8 . . ?
C23 C65 H65 119.7 . . ?
C64 C65 C23 120.57(19) . . ?
C64 C65 H65 119.7 . . ?
C67 C66 N3 120.63(18) . . ?
C71 C66 N3 118.75(18) . . ?
C71 C66 C67 120.62(18) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(2) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.1(2) . . ?
C71 C70 H70 120.0 . . ?
C66 C71 C70 119.73(19) . . ?
C66 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
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
N1 C4 C54 C53 178.7(3) . . . . ?
N1 C5 C6 C7 -179.64(18) . . . . ?
N1 C5 C6 C52 1.3(2) . . . . ?
N1 C5 C45 C46 -179.5(2) . . . . ?
N1 C47 C48 C49 179.2(2) . . . . ?
N1 C47 C52 C6 -0.8(2) . . . . ?
N1 C47 C52 C51 -179.21(19) . . . . ?
N2 C25 C26 C27 35.5(3) . . . . ?
N2 C25 C26 C38 -141.3(2) . . . . ?
N2 C25 C36 N3 1.7(2) . . . . ?
N2 C25 C36 C33 -172.75(19) . . . . ?
N3 C66 C67 C68 -179.60(18) . . . . ?
N3 C66 C71 C70 179.30(17) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C1 C53 C54 C4 -0.8(5) . . . . ?
C2 C1 C53 C54 1.3(5) . . . . ?
C2 C3 C4 N1 -176.8(3) . . . . ?
C2 C3 C4 C54 3.6(4) . . . . ?
C3 C4 C54 C53 -1.7(5) . . . . ?
C4 N1 C5 C6 175.1(2) . . . . ?
C4 N1 C5 C45 -4.2(4) . . . . ?
C4 N1 C47 C48 6.2(4) . . . . ?
C4 N1 C47 C52 -175.4(2) . . . . ?
C5 N1 C4 C3 -126.2(3) . . . . ?
C5 N1 C4 C54 53.4(4) . . . . ?
C5 N1 C47 C48 -176.7(2) . . . . ?
C5 N1 C47 C52 1.6(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C52 C47 -0.3(2) . . . . ?
C5 C6 C52 C51 177.8(2) . . . . ?
C5 C45 C46 C8 -1.2(4) . . . . ?
C6 C5 C45 C46 1.2(4) . . . . ?
C6 C7 C8 C9 179.20(17) . . . . ?
C6 C7 C8 C46 1.0(3) . . . . ?
C7 C6 C52 C47 -179.2(2) . . . . ?
C7 C6 C52 C51 -1.1(4) . . . . ?
C7 C8 C9 C10 -38.4(3) . . . . ?
C7 C8 C9 C55 141.8(2) . . . . ?
C7 C8 C46 C45 0.1(3) . . . . ?
C8 C9 C10 C11 -177.67(18) . . . . ?
C8 C9 C55 C56 178.26(19) . . . . ?
C9 C8 C46 C45 -178.1(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C55 C56 C12 -1.0(3) . . . . ?
C10 C9 C55 C56 -1.6(3) . . . . ?
C10 C11 C12 C13 175.05(18) . . . . ?
C10 C11 C12 C56 -2.3(3) . . . . ?
C11 C12 C13 C14 113.7(2) . . . . ?
C11 C12 C13 C57 -64.2(2) . . . . ?
C11 C12 C56 C55 2.9(3) . . . . ?
C12 C13 C14 C15 -177.78(17) . . . . ?
C12 C13 C14 C44 -1.2(3) . . . . ?
C12 C13 C57 C58 176.09(17) . . . . ?
C12 C13 C57 C62 -4.0(3) . . . . ?
C13 C12 C56 C55 -174.41(18) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C13 C14 C15 C41 177.50(17) . . . . ?
C13 C14 C44 C43 -175.78(19) . . . . ?
C13 C57 C58 C16 2.3(3) . . . . ?
C13 C57 C58 C59 -176.67(17) . . . . ?
C13 C57 C62 C61 177.17(19) . . . . ?
C14 C13 C57 C58 -1.8(3) . . . . ?
C14 C13 C57 C62 178.14(17) . . . . ?
C14 C15 C16 C17 177.69(17) . . . . ?
C14 C15 C16 C58 -0.7(3) . . . . ?
C14 C15 C41 C42 -2.1(3) . . . . ?
C15 C14 C44 C43 0.8(3) . . . . ?
C15 C16 C17 C18 91.8(2) . . . . ?
C15 C16 C17 C39 -88.7(2) . . . . ?
C15 C16 C58 C57 -1.0(3) . . . . ?
C15 C16 C58 C59 177.88(18) . . . . ?
C15 C41 C42 C43 1.8(3) . . . . ?
C16 C15 C41 C42 174.09(19) . . . . ?
C16 C17 C18 C19 178.0(2) . . . . ?
C16 C17 C39 C40 -178.0(2) . . . . ?
C16 C58 C59 C60 179.92(19) . . . . ?
C17 C16 C58 C57 -179.42(17) . . . . ?
C17 C16 C58 C59 -0.5(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C17 C39 C40 C20 -0.2(3) . . . . ?
C18 C17 C39 C40 1.6(3) . . . . ?
C18 C19 C20 C21 -178.0(2) . . . . ?
C18 C19 C20 C40 1.3(3) . . . . ?
C19 C20 C21 C22 144.7(2) . . . . ?
C19 C20 C21 C63 -34.5(3) . . . . ?
C19 C20 C40 C39 -1.3(3) . . . . ?
C20 C21 C22 C23 179.89(19) . . . . ?
C20 C21 C63 C64 178.5(2) . . . . ?
C21 C20 C40 C39 178.0(2) . . . . ?
C21 C22 C23 C24 178.80(19) . . . . ?
C21 C22 C23 C65 2.0(3) . . . . ?
C21 C63 C64 C65 1.2(3) . . . . ?
C22 C21 C63 C64 -0.7(3) . . . . ?
C22 C23 C24 N2 -149.7(2) . . . . ?
C22 C23 C24 N3 27.9(3) . . . . ?
C22 C23 C65 C64 -1.5(3) . . . . ?
C24 N2 C25 C26 174.77(18) . . . . ?
C24 N2 C25 C36 -1.3(2) . . . . ?
C24 N3 C36 C25 -1.4(2) . . . . ?
C24 N3 C36 C33 173.42(18) . . . . ?
C24 N3 C66 C67 -122.4(2) . . . . ?
C24 N3 C66 C71 58.5(3) . . . . ?
C24 C23 C65 C64 -178.4(2) . . . . ?
C25 N2 C24 N3 0.3(2) . . . . ?
C25 N2 C24 C23 178.18(19) . . . . ?
C25 C26 C27 C28 -177.2(2) . . . . ?
C25 C26 C38 C37 176.89(19) . . . . ?
C26 C25 C36 N3 -174.00(19) . . . . ?
C26 C25 C36 C33 11.6(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C26 C38 C37 0.0(3) . . . . ?
C27 C28 C29 C37 -0.7(4) . . . . ?
C28 C29 C37 C38 0.4(3) . . . . ?
C29 C37 C38 C26 0.0(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C30 C35 C34 -1.8(3) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C31 C32 C33 C36 -179.55(19) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C32 C33 C36 N3 -130.4(2) . . . . ?
C32 C33 C36 C25 43.0(3) . . . . ?
C33 C34 C35 C30 0.9(3) . . . . ?
C34 C33 C36 N3 51.6(3) . . . . ?
C34 C33 C36 C25 -135.0(2) . . . . ?
C35 C30 C31 C32 1.1(3) . . . . ?
C36 N3 C24 N2 0.7(2) . . . . ?
C36 N3 C24 C23 -177.09(19) . . . . ?
C36 N3 C66 C67 70.2(3) . . . . ?
C36 N3 C66 C71 -108.9(2) . . . . ?
C36 C25 C26 C27 -149.2(2) . . . . ?
C36 C25 C26 C38 34.0(3) . . . . ?
C36 C33 C34 C35 178.70(18) . . . . ?
C38 C26 C27 C28 -0.4(3) . . . . ?
C39 C17 C18 C19 -1.5(3) . . . . ?
C40 C20 C21 C22 -34.6(3) . . . . ?
C40 C20 C21 C63 146.2(2) . . . . ?
C41 C15 C16 C17 1.5(3) . . . . ?
C41 C15 C16 C58 -176.85(17) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C42 C43 C44 C14 -1.2(3) . . . . ?
C44 C14 C15 C16 -175.49(17) . . . . ?
C44 C14 C15 C41 0.8(3) . . . . ?
C45 C5 C6 C7 -0.2(3) . . . . ?
C45 C5 C6 C52 -179.2(2) . . . . ?
C46 C8 C9 C10 139.9(2) . . . . ?
C46 C8 C9 C55 -40.0(3) . . . . ?
C47 N1 C4 C3 50.3(3) . . . . ?
C47 N1 C4 C54 -130.0(3) . . . . ?
C47 N1 C5 C6 -1.8(2) . . . . ?
C47 N1 C5 C45 178.8(2) . . . . ?
C47 C48 C49 C50 -0.8(4) . . . . ?
C48 C47 C52 C6 177.74(19) . . . . ?
C48 C47 C52 C51 -0.7(3) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C6 -177.8(2) . . . . ?
C50 C51 C52 C47 0.1(3) . . . . ?
C52 C6 C7 C8 177.8(2) . . . . ?
C52 C47 C48 C49 1.0(3) . . . . ?
C53 C1 C2 C3 0.6(5) . . . . ?
C55 C9 C10 C11 2.2(3) . . . . ?
C56 C12 C13 C14 -69.0(3) . . . . ?
C56 C12 C13 C57 113.1(2) . . . . ?
C57 C13 C14 C15 0.0(3) . . . . ?
C57 C13 C14 C44 176.59(18) . . . . ?
C57 C58 C59 C60 -1.1(3) . . . . ?
C58 C16 C17 C18 -89.8(2) . . . . ?
C58 C16 C17 C39 89.7(2) . . . . ?
C58 C57 C62 C61 -2.9(3) . . . . ?
C58 C59 C60 C61 -1.8(3) . . . . ?
C59 C60 C61 C62 2.4(3) . . . . ?
C60 C61 C62 C57 0.0(3) . . . . ?
C62 C57 C58 C16 -177.63(17) . . . . ?
C62 C57 C58 C59 3.4(3) . . . . ?
C63 C21 C22 C23 -0.9(3) . . . . ?
C63 C64 C65 C23 0.0(3) . . . . ?
C65 C23 C24 N2 27.1(3) . . . . ?
C65 C23 C24 N3 -155.3(2) . . . . ?
C66 N3 C24 N2 -168.74(18) . . . . ?
C66 N3 C24 C23 13.5(3) . . . . ?
C66 N3 C36 C25 168.02(18) . . . . ?
C66 N3 C36 C33 -17.2(3) . . . . ?
C66 C67 C68 C69 0.5(3) . . . . ?
C67 C66 C71 C70 0.2(3) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C68 C69 C70 C71 -0.2(3) . . . . ?
C69 C70 C71 C66 0.2(3) . . . . ?
C71 C66 C67 C68 -0.5(3) . . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.561 -0.497 0.250 1066.2 54.0 ?
2 -0.567 -0.509 0.750 1066.2 54.1 ?
3 0.000 0.500 0.000 15.9 0.0 ?
4 0.000 0.500 0.500 15.9 0.0 ?
5 0.075 -0.022 0.007 4.1 -0.1 ?
6 0.075 0.022 0.507 4.1 -0.1 ?
7 0.242 0.446 0.110 10.4 0.0 ?
8 0.242 0.554 0.610 10.4 0.0 ?
9 0.258 -0.054 0.390 10.4 0.0 ?
10 0.258 0.054 0.890 10.4 0.0 ?
11 0.425 0.478 0.493 4.1 -0.1 ?
12 0.425 0.522 0.993 4.1 -0.1 ?
13 0.500 0.000 0.500 15.9 0.0 ?
14 0.500 0.000 1.000 15.9 0.0 ?
15 0.575 0.478 0.007 4.1 -0.1 ?
16 0.575 0.522 0.507 4.1 -0.1 ?
17 0.742 0.054 0.610 10.4 0.0 ?
18 0.742 0.946 0.110 10.4 0.0 ?
19 0.758 0.554 0.890 10.4 0.0 ?
20 0.758 0.446 0.390 10.4 0.0 ?
21 0.925 -0.022 0.493 4.1 -0.1 ?
22 0.925 0.022 0.993 4.1 -0.1 ?
_shelx_res_file
;
TITL cu_VIPPN_WL0141_CuKa100K_run2__a.res in C2/c
cu_vippn_wl0141_cuka100k_run2_.res
created by SHELXL-2018/3 at 08:42:33 on 18-Dec-2020
CELL 1.54178 41.3796 8.3576 30.6626 90 100.697 90
ZERR 8 0.0013 0.0003 0.0009 0 0.002 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H N
UNIT 568 376 24
L.S. 10
PLAN -5 0 0
TEMP 0
LIST 6
HTAB
BOND $H
CONF
fmap 2
acta
ABIN
OMIT -6 0 2
REM
REM
REM
WGHT 0.072500 10.869101
FVAR 0.13987
N1 3 0.079867 1.236185 0.354522 11.00000 0.04491 0.03085 =
0.03520 0.01357 0.01504 0.01003
N2 3 0.412396 -0.370839 0.824029 11.00000 0.02744 0.02512 =
0.02721 0.00364 -0.00021 0.00632
N3 3 0.380741 -0.160576 0.831998 11.00000 0.02247 0.02253 =
0.02545 0.00257 0.00014 0.00460
C1 1 0.070465 1.389379 0.223835 11.00000 0.06619 0.10628 =
0.03849 0.02380 0.00556 0.02144
AFIX 43
H1 2 0.067888 1.424744 0.194635 11.00000 -1.20000
AFIX 0
C2 1 0.082750 1.494019 0.257938 11.00000 0.06185 0.08481 =
0.06040 0.03465 0.01469 0.00251
AFIX 43
H2 2 0.088160 1.598477 0.251690 11.00000 -1.20000
AFIX 0
C3 1 0.086855 1.441656 0.301141 11.00000 0.04963 0.06021 =
0.05067 0.02133 0.01066 0.00044
AFIX 43
H3 2 0.096034 1.509016 0.324289 11.00000 -1.20000
AFIX 0
C4 1 0.077129 1.286163 0.310121 11.00000 0.04709 0.05012 =
0.03491 0.01445 0.00909 0.01591
C5 1 0.096123 1.099869 0.373734 11.00000 0.03005 0.02789 =
0.03388 0.01066 0.01055 0.00461
C6 1 0.095325 1.101636 0.419265 11.00000 0.01825 0.02273 =
0.03349 0.00084 0.00667 -0.00242
C7 1 0.110195 0.977733 0.446236 11.00000 0.01956 0.02683 =
0.02630 0.00169 0.00315 -0.00376
AFIX 43
H7 2 0.110036 0.978828 0.476524 11.00000 -1.20000
AFIX 0
C8 1 0.125226 0.852810 0.427811 11.00000 0.02084 0.02301 =
0.02908 0.00355 0.00440 -0.00126
C9 1 0.141518 0.721286 0.456177 11.00000 0.02045 0.02358 =
0.02853 0.00257 0.00597 -0.00027
C10 1 0.159435 0.752705 0.498759 11.00000 0.02450 0.02120 =
0.03079 -0.00151 0.00635 -0.00201
AFIX 43
H10 2 0.160422 0.856745 0.509685 11.00000 -1.20000
AFIX 0
C11 1 0.175660 0.631864 0.524799 11.00000 0.02277 0.02607 =
0.02495 -0.00080 0.00047 -0.00199
AFIX 43
H11 2 0.187455 0.655722 0.552912 11.00000 -1.20000
AFIX 0
C12 1 0.174561 0.474591 0.509429 11.00000 0.02063 0.02291 =
0.02416 0.00325 0.00350 -0.00094
C13 1 0.194507 0.348311 0.536644 11.00000 0.02396 0.02166 =
0.01977 -0.00192 0.00021 0.00074
C14 1 0.179343 0.222187 0.555646 11.00000 0.02409 0.02149 =
0.02126 -0.00303 0.00036 -0.00035
C15 1 0.199202 0.105896 0.582940 11.00000 0.02392 0.02150 =
0.01898 -0.00142 0.00047 0.00172
C16 1 0.233623 0.120108 0.591255 11.00000 0.02365 0.02473 =
0.01820 -0.00277 0.00022 0.00305
C17 1 0.254210 0.002581 0.621045 11.00000 0.02181 0.02599 =
0.02312 0.00029 0.00068 -0.00082
C18 1 0.266181 -0.134984 0.604214 11.00000 0.03398 0.03096 =
0.01787 -0.00152 0.00079 0.00221
AFIX 43
H18 2 0.260750 -0.156130 0.573960 11.00000 -1.20000
AFIX 0
C19 1 0.286047 -0.241136 0.631663 11.00000 0.03488 0.02468 =
0.02318 -0.00110 0.00288 0.00586
AFIX 43
H19 2 0.293769 -0.332394 0.619584 11.00000 -1.20000
AFIX 0
C20 1 0.294643 -0.213292 0.677103 11.00000 0.02459 0.02463 =
0.02247 0.00016 0.00095 -0.00026
C21 1 0.316777 -0.323281 0.706584 11.00000 0.02703 0.02830 =
0.02043 0.00177 0.00431 0.00266
C22 1 0.338932 -0.262268 0.742746 11.00000 0.02726 0.02297 =
0.02331 0.00018 0.00205 0.00349
AFIX 43
H22 2 0.339554 -0.152549 0.747889 11.00000 -1.20000
AFIX 0
C23 1 0.360021 -0.361379 0.771161 11.00000 0.02854 0.02686 =
0.02196 0.00302 0.00300 0.00327
C24 1 0.384003 -0.299719 0.808958 11.00000 0.02727 0.02271 =
0.02491 0.00237 0.00207 0.00395
C25 1 0.428126 -0.276137 0.858089 11.00000 0.02424 0.02539 =
0.02413 0.00318 0.00263 0.00268
C26 1 0.459748 -0.327457 0.885339 11.00000 0.02296 0.02188 =
0.03304 0.00430 0.00201 0.00108
C27 1 0.482617 -0.411551 0.866150 11.00000 0.03142 0.03469 =
0.03318 -0.00139 0.00195 0.00858
AFIX 43
H27 2 0.478453 -0.431748 0.835796 11.00000 -1.20000
AFIX 0
C28 1 0.511531 -0.465031 0.892260 11.00000 0.02755 0.03393 =
0.04663 -0.00270 0.00336 0.00981
AFIX 43
H28 2 0.526824 -0.520056 0.879248 11.00000 -1.20000
AFIX 0
C29 1 0.517862 -0.437473 0.937372 11.00000 0.02319 0.02834 =
0.04246 0.00774 -0.00425 0.00194
AFIX 43
H29 2 0.537223 -0.474777 0.954765 11.00000 -1.20000
AFIX 0
C30 1 0.437258 0.263229 0.946200 11.00000 0.03294 0.02647 =
0.03821 -0.00356 -0.00695 0.00081
AFIX 43
H30 2 0.443435 0.353004 0.963686 11.00000 -1.20000
AFIX 0
C31 1 0.458564 0.198517 0.921284 11.00000 0.02902 0.03337 =
0.04166 0.00414 -0.00028 -0.00497
AFIX 43
H31 2 0.479254 0.243477 0.922344 11.00000 -1.20000
AFIX 0
C32 1 0.449098 0.066731 0.894745 11.00000 0.02803 0.03041 =
0.03256 0.00370 0.00349 0.00227
AFIX 43
H32 2 0.463636 0.023060 0.878224 11.00000 -1.20000
AFIX 0
C33 1 0.417955 -0.002073 0.892343 11.00000 0.02306 0.02272 =
0.02514 0.00544 -0.00170 0.00279
C34 1 0.396960 0.063228 0.918155 11.00000 0.02149 0.02932 =
0.02690 0.00129 -0.00092 0.00258
AFIX 43
H34 2 0.376256 0.018749 0.917347 11.00000 -1.20000
AFIX 0
C35 1 0.406781 0.194733 0.945171 11.00000 0.03155 0.03304 =
0.03122 0.00020 0.00157 0.00857
AFIX 43
H35 2 0.392722 0.236768 0.962651 11.00000 -1.20000
AFIX 0
C36 1 0.409616 -0.143467 0.863552 11.00000 0.02083 0.02737 =
0.02372 0.00472 0.00083 0.00189
C37 1 0.495325 -0.354247 0.956598 11.00000 0.02902 0.03130 =
0.02910 0.00754 -0.00020 -0.00081
AFIX 43
H37 2 0.499560 -0.334870 0.986993 11.00000 -1.20000
AFIX 0
C38 1 0.466499 -0.299709 0.930776 11.00000 0.02190 0.02694 =
0.03076 0.00537 0.00464 0.00145
AFIX 43
H38 2 0.451430 -0.243742 0.943970 11.00000 -1.20000
AFIX 0
C39 1 0.262120 0.029099 0.666613 11.00000 0.03195 0.03083 =
0.02668 -0.00610 0.00077 0.00836
AFIX 43
H39 2 0.253923 0.119130 0.678688 11.00000 -1.20000
AFIX 0
C40 1 0.282007 -0.076654 0.694179 11.00000 0.03040 0.03447 =
0.01896 -0.00403 -0.00337 0.00590
AFIX 43
H40 2 0.287038 -0.056515 0.724513 11.00000 -1.20000
AFIX 0
C41 1 0.182889 -0.017137 0.603208 11.00000 0.02819 0.02317 =
0.02189 0.00138 -0.00071 0.00049
AFIX 43
H41 2 0.195427 -0.095248 0.620139 11.00000 -1.20000
AFIX 0
C42 1 0.149544 -0.022673 0.598331 11.00000 0.03023 0.02403 =
0.02724 -0.00055 0.00335 -0.00631
AFIX 43
H42 2 0.139572 -0.101996 0.612495 11.00000 -1.20000
AFIX 0
C43 1 0.130117 0.092515 0.571672 11.00000 0.01997 0.02840 =
0.03039 -0.00330 0.00076 -0.00342
AFIX 43
H43 2 0.107336 0.088211 0.568401 11.00000 -1.20000
AFIX 0
C44 1 0.144207 0.209370 0.550762 11.00000 0.02332 0.02349 =
0.02403 -0.00206 -0.00199 0.00043
AFIX 43
H44 2 0.130873 0.282519 0.532938 11.00000 -1.20000
AFIX 0
C45 1 0.111545 0.977257 0.354922 11.00000 0.04598 0.04226 =
0.02827 0.00879 0.01311 0.01194
AFIX 43
H45 2 0.112387 0.977516 0.324823 11.00000 -1.20000
AFIX 0
C46 1 0.125584 0.855010 0.382252 11.00000 0.03502 0.02930 =
0.03462 0.00281 0.01136 0.00911
AFIX 43
H46 2 0.135641 0.771090 0.369977 11.00000 -1.20000
AFIX 0
C47 1 0.067930 1.321381 0.387003 11.00000 0.02837 0.02403 =
0.03991 0.00577 0.01120 0.00248
C48 1 0.048826 1.461259 0.383159 11.00000 0.03348 0.02814 =
0.04638 0.01083 0.00603 0.00306
AFIX 43
H48 2 0.042388 1.512358 0.355991 11.00000 -1.20000
AFIX 0
C49 1 0.040096 1.519122 0.420942 11.00000 0.03370 0.02725 =
0.06492 -0.00569 0.00907 0.00643
AFIX 43
H49 2 0.027683 1.612432 0.419293 11.00000 -1.20000
AFIX 0
C50 1 0.049141 1.443164 0.462117 11.00000 0.03366 0.04007 =
0.04273 -0.01073 0.00231 0.00594
AFIX 43
H50 2 0.042667 1.485817 0.487160 11.00000 -1.20000
AFIX 0
C51 1 0.067617 1.305367 0.465452 11.00000 0.02362 0.03100 =
0.03425 -0.00454 -0.00004 0.00111
AFIX 43
H51 2 0.073669 1.254278 0.492690 11.00000 -1.20000
AFIX 0
C52 1 0.077189 1.242976 0.427636 11.00000 0.01921 0.02332 =
0.03541 0.00192 0.00318 -0.00287
C53 1 0.061998 1.235003 0.231973 11.00000 0.07967 0.07546 =
0.04327 0.00598 0.00373 0.01801
AFIX 43
H53 2 0.054199 1.165040 0.208822 11.00000 -1.20000
AFIX 0
C54 1 0.065477 1.186439 0.276147 11.00000 0.07721 0.04526 =
0.05001 0.00425 -0.01946 0.01109
AFIX 43
H54 2 0.059618 1.082640 0.282368 11.00000 -1.20000
AFIX 0
C55 1 0.139733 0.562937 0.441702 11.00000 0.02462 0.02738 =
0.02391 0.00017 -0.00118 -0.00112
AFIX 43
H55 2 0.127548 0.538376 0.413870 11.00000 -1.20000
AFIX 0
C56 1 0.155722 0.441408 0.467887 11.00000 0.02635 0.02018 =
0.02757 -0.00121 0.00181 -0.00137
AFIX 43
H56 2 0.153860 0.336494 0.457618 11.00000 -1.20000
AFIX 0
C57 1 0.228993 0.360174 0.544371 11.00000 0.02309 0.02330 =
0.01879 -0.00448 0.00249 -0.00020
C58 1 0.248880 0.246453 0.572683 11.00000 0.02289 0.02453 =
0.01826 -0.00500 0.00151 0.00035
C59 1 0.283803 0.268020 0.581565 11.00000 0.02322 0.02829 =
0.02547 -0.00397 0.00126 0.00388
AFIX 43
H59 2 0.296917 0.196450 0.600244 11.00000 -1.20000
AFIX 0
C60 1 0.298191 0.390674 0.563313 11.00000 0.02099 0.03181 =
0.03736 -0.01043 0.00715 -0.00235
AFIX 43
H60 2 0.320880 0.403993 0.570226 11.00000 -1.20000
AFIX 0
C61 1 0.278865 0.498060 0.533895 11.00000 0.03046 0.02651 =
0.03470 -0.00566 0.01219 -0.00517
AFIX 43
H61 2 0.288991 0.579382 0.520675 11.00000 -1.20000
AFIX 0
C62 1 0.245584 0.483672 0.524714 11.00000 0.02886 0.02379 =
0.02586 -0.00155 0.00678 0.00124
AFIX 43
H62 2 0.233288 0.555636 0.505223 11.00000 -1.20000
AFIX 0
C63 1 0.316494 -0.488450 0.698952 11.00000 0.04000 0.02791 =
0.02144 -0.00101 -0.00084 0.00005
AFIX 43
H63 2 0.301783 -0.531762 0.675266 11.00000 -1.20000
AFIX 0
C64 1 0.338108 -0.587856 0.726633 11.00000 0.05314 0.02133 =
0.03063 0.00202 0.00438 0.00229
AFIX 43
H64 2 0.338082 -0.697252 0.721076 11.00000 -1.20000
AFIX 0
C65 1 0.359643 -0.525085 0.762376 11.00000 0.03910 0.02577 =
0.02562 0.00477 -0.00010 0.00766
AFIX 43
H65 2 0.374014 -0.592618 0.780738 11.00000 -1.20000
AFIX 0
C66 1 0.351048 -0.068010 0.829647 11.00000 0.02117 0.02607 =
0.02045 -0.00012 -0.00071 0.00671
C67 1 0.350165 0.091684 0.817351 11.00000 0.02552 0.02668 =
0.02910 0.00091 0.00243 0.00140
AFIX 43
H67 2 0.368734 0.140482 0.810310 11.00000 -1.20000
AFIX 0
C68 1 0.321395 0.177975 0.815638 11.00000 0.03339 0.02422 =
0.03033 0.00115 0.00253 0.00639
AFIX 43
H68 2 0.320561 0.285008 0.807207 11.00000 -1.20000
AFIX 0
C69 1 0.293720 0.104912 0.826503 11.00000 0.02698 0.03805 =
0.02811 -0.00375 0.00134 0.01073
AFIX 43
H69 2 0.274433 0.163165 0.825375 11.00000 -1.20000
AFIX 0
C70 1 0.294892 -0.053372 0.838905 11.00000 0.02365 0.03465 =
0.03061 -0.00135 0.00458 0.00065
AFIX 43
H70 2 0.276412 -0.102035 0.846254 11.00000 -1.20000
AFIX 0
C71 1 0.323693 -0.140837 0.840472 11.00000 0.02858 0.02387 =
0.02403 0.00183 0.00057 0.00193
AFIX 43
H71 2 0.324493 -0.247986 0.848786 11.00000 -1.20000
AFIX 0
HKLF 4
REM cu_VIPPN_WL0141_CuKa100K_run2__a.res in C2/c
REM wR2 = 0.143180, GooF = S = 1.02651, Restrained GooF = 1.02651 for all data
REM R1 = 0.053091 for 7439 Fo > 4sig(Fo) and 0.068707 for all 9533 data
REM 667 parameters refined using 0 restraints
END
WGHT 0.0721 11.0062
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.657, deepest hole -0.351, 1-sigma level 0.049
Q1 1 0.0320 1.2466 0.2110 11.00000 0.05 0.66
Q2 1 0.0546 1.2260 0.3012 11.00000 0.05 0.63
Q3 1 0.0627 1.6154 0.2600 11.00000 0.05 0.42
Q4 1 0.0626 1.1985 0.3380 11.00000 0.05 0.33
Q5 1 0.0384 1.1178 0.2797 11.00000 0.05 0.31
;
_shelx_res_checksum 19250
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-41 1 21 0.8742 -0.0149
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-41 1 23 0.2245 0.0037
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-41 3 5 -1.6269 0.0387
-41 3 6 2.4126 0.0060
-41 3 7 2.0376 -0.0176
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-41 3 9 -1.5803 -0.0166
-41 3 10 1.1507 -0.0058
-41 3 11 1.7491 0.0209
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-41 3 14 0.5617 0.0173
-41 3 15 2.2500 0.0053
-41 3 16 0.3902 -0.0042
-41 3 17 0.3580 0.0008
-41 3 18 -2.6993 -0.0189
-41 3 19 -1.7740 0.0205
-41 3 20 -0.3792 -0.0001
-41 3 21 1.0095 -0.0346
-41 3 22 0.8906 -0.0162
-41 3 23 -0.6949 0.0184
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44 2 5 0.6005 0.0133
44 2 6 0.5807 -0.0062
44 2 7 1.4386 -0.0064
44 2 8 0.1506 -0.0337
44 2 9 -0.8079 -0.0035
44 4 0 -0.3879 0.0012
44 4 1 -1.4218 -0.0068
44 4 2 0.4205 0.0303
44 4 3 0.0667 0.0220
45 1 0 -0.9052 0.0027
45 1 1 -1.9192 0.0184
45 1 2 0.4855 -0.0095
45 1 3 2.3242 -0.0141
45 1 4 -1.8909 0.0069
45 1 5 -0.1222 -0.0403
45 1 6 1.3978 -0.0344
45 1 7 -1.0206 0.0127
45 1 8 -2.2950 0.0685
45 1 9 1.2791 0.0242
45 3 0 -1.2933 -0.0006
45 3 1 -1.4314 0.0242
45 3 2 0.4441 -0.0054
45 3 3 0.5646 -0.0097
45 3 4 -1.1192 0.0024
45 3 5 2.0698 -0.0073
46 0 0 2.1498 0.0104
46 0 2 -3.3349 -0.0365
46 0 4 0.3162 -0.0223
46 0 6 -0.0821 -0.0159
46 2 0 -2.4313 -0.0453
46 2 1 1.5983 -0.0401
46 2 2 1.5344 0.0019
46 2 3 0.1207 -0.0238
46 2 4 -0.4093 0.0210
46 2 5 -0.3230 0.0044
47 1 0 0.1084 -0.0016
47 1 1 0.6334 -0.0275
47 1 2 -1.8441 0.0400
47 1 3 -1.4256 0.0280
47 1 4 0.4528 -0.0555
47 1 5 0.3057 0.0273
48 0 0 -1.0377 0.0818
48 0 2 0.6424 -0.0154
48 2 0 -3.6986 0.0198
0 0 0 0.0 0.0
;
_shelx_fab_checksum 67741
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
#######################################################################
#
# 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_mo_vippn_wl0401_run01_screenmo
_database_code_depnum_ccdc_archive 'CCDC 2017513'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record
;
2022-01-10 deposited with the CCDC. 2022-05-26 downloaded from the CCDC.
;
_audit_creation_date 2022-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C71 H47 N3 O, C H Cl3'
_chemical_formula_sum 'C72 H48 Cl3 N3 O'
_chemical_formula_weight 1077.48
_chemical_melting_point ?
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'
Cl Cl 0.1484 0.1585 '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'
_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.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 9.8323(5)
_cell_length_b 15.2021(8)
_cell_length_c 19.9693(11)
_cell_angle_alpha 71.560(2)
_cell_angle_beta 88.608(2)
_cell_angle_gamma 74.215(2)
_cell_volume 2718.6(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 9967
_cell_measurement_temperature 100
_cell_measurement_theta_max 25.14
_cell_measurement_theta_min 2.18
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.219
_exptl_absorpt_correction_T_max 0.7453
_exptl_absorpt_correction_T_min 0.6942
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.9314.
The \l/2 correction factor is Not present.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier light
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.316
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description prism
_exptl_crystal_F_000 1120
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.02
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.1341
_diffrn_reflns_av_unetI/netI 0.0750
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 83699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.105
_diffrn_reflns_theta_min 2.084
_diffrn_ambient_temperature 100
_diffrn_detector 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type 'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker SMART APEX2 area detector'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator 'mirror optics'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'microfocus sealed X-ray tube'
_diffrn_source_type 'Incoatec I\ms'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 6395
_reflns_number_total 10787
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.40A (?, 2016)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max 0.642
_refine_diff_density_min -0.603
_refine_diff_density_rms 0.057
_refine_ls_extinction_coef 0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.040
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 717
_refine_ls_number_reflns 10787
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1352
_refine_ls_R_factor_gt 0.0690
_refine_ls_restrained_S_all 1.040
_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/[\s^2^(Fo^2^)+(0.0610P)^2^+2.6731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1461
_refine_ls_wR_factor_ref 0.1719
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
2.a Ternary CH refined with riding coordinates:
C72(H72)
2.b Aromatic/amide H refined with riding coordinates:
C1(H1A), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14),
C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C49(H49), C50(H50),
C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary ?
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 0.4564(3) -0.22804(16) 0.18319(14) 0.0372(6) Uani 1 1 d . . . . .
N1 N 0.1677(2) 1.05604(17) 0.57251(13) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.3479(3) 1.1400(2) 0.53327(16) 0.0277(7) Uani 1 1 d . . . . .
H1A H 0.402796 1.086298 0.520734 0.033 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0378(2) 0.53873(14) 0.17850(13) 0.1421(8) Uani 1 1 d . . . . .
N2 N 0.3673(3) -0.11946(18) 0.05614(13) 0.0290(6) Uani 1 1 d . . . . .
C2 C 0.2174(3) 1.1388(2) 0.56042(16) 0.0266(7) Uani 1 1 d . . . . .
Cl3 Cl 0.30406(18) 0.58115(11) 0.17488(8) 0.1083(5) Uani 1 1 d . . . . .
N3 N 0.2582(2) 0.03591(18) 0.02818(13) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.1374(3) 1.2175(2) 0.57860(18) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.045869 1.218710 0.595320 0.044 Uiso 1 1 calc R U . . .
Cl4 Cl 0.23153(19) 0.49991(11) 0.07425(8) 0.1056(5) Uani 1 1 d . . . . .
C4 C 0.1930(4) 1.2942(2) 0.5720(2) 0.0437(9) Uani 1 1 d . . . . .
H4 H 0.140422 1.346947 0.586289 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3229(4) 1.2952(2) 0.54519(19) 0.0394(8) Uani 1 1 d . . . . .
H5 H 0.360088 1.348106 0.541082 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3986(3) 1.2189(2) 0.52436(17) 0.0344(8) Uani 1 1 d . . . . .
H6 H 0.486306 1.220556 0.503696 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1904(3) 0.9958(2) 0.53041(16) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.1452(3) 0.9141(2) 0.56521(16) 0.0249(7) Uani 1 1 d . . . . .
C9 C 0.0884(3) 0.9254(2) 0.63014(17) 0.0286(7) Uani 1 1 d . . . . .
C10 C 0.1061(3) 1.0121(2) 0.63395(17) 0.0286(7) Uani 1 1 d . . . . .
C11 C 0.2429(3) 1.0078(2) 0.46398(17) 0.0271(7) Uani 1 1 d . . . . .
H11 H 0.267883 1.064981 0.438807 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2579(3) 0.9341(2) 0.43552(17) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.293345 0.941610 0.389964 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2225(3) 0.8481(2) 0.47161(16) 0.0252(7) Uani 1 1 d . . . . .
C14 C 0.1623(3) 0.8409(2) 0.53593(16) 0.0272(7) Uani 1 1 d . . . . .
H14 H 0.132459 0.785281 0.560070 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0244(3) 0.8702(2) 0.68389(18) 0.0368(8) Uani 1 1 d . . . . .
H15 H 0.011717 0.811375 0.681770 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0202(4) 0.9021(3) 0.74012(19) 0.0465(9) Uani 1 1 d . . . . .
H16 H -0.067432 0.866372 0.776185 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0034(4) 0.9859(3) 0.74440(19) 0.0446(9) Uani 1 1 d . . . . .
H17 H -0.025258 1.005385 0.784489 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0669(4) 1.0416(2) 0.69262(18) 0.0383(8) Uani 1 1 d . . . . .
H18 H 0.083580 1.098423 0.696639 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2566(3) 0.7651(2) 0.44420(16) 0.0259(7) Uani 1 1 d . . . . .
C20 C 0.2558(3) 0.7761(2) 0.37230(17) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.230841 0.839251 0.338823 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2906(3) 0.6969(2) 0.34845(17) 0.0292(7) Uani 1 1 d . . . . .
H21 H 0.291237 0.706672 0.299061 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3245(3) 0.6038(2) 0.39572(16) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.3272(3) 0.5924(2) 0.46782(16) 0.0285(7) Uani 1 1 d . . . . .
H23 H 0.351594 0.529197 0.501185 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2953(3) 0.6708(2) 0.49163(17) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.299718 0.660798 0.541052 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3497(3) 0.5178(2) 0.37153(15) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.4773(3) 0.4828(2) 0.34258(16) 0.0277(7) Uani 1 1 d . . . . .
C27 C 0.4994(3) 0.3979(2) 0.32212(16) 0.0284(7) Uani 1 1 d . . . . .
C28 C 0.3938(3) 0.3502(2) 0.32998(16) 0.0266(7) Uani 1 1 d . . . . .
C29 C 0.2659(3) 0.3850(2) 0.35846(16) 0.0260(7) Uani 1 1 d . . . . .
C30 C 0.2430(3) 0.4702(2) 0.37865(16) 0.0261(7) Uani 1 1 d . . . . .
C31 C 0.5860(3) 0.5308(2) 0.33218(18) 0.0349(8) Uani 1 1 d . . . . .
H31 H 0.573206 0.586605 0.346166 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7067(4) 0.4985(3) 0.3028(2) 0.0467(9) Uani 1 1 d . . . . .
H32 H 0.777006 0.532287 0.295528 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7288(4) 0.4146(3) 0.2829(2) 0.0470(9) Uani 1 1 d . . . . .
H33 H 0.814015 0.392330 0.262360 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6299(3) 0.3657(2) 0.29279(18) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.647740 0.308801 0.279905 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4107(3) 0.2649(2) 0.30591(16) 0.0266(7) Uani 1 1 d . . . . .
C36 C 0.3312(3) 0.2718(2) 0.24667(17) 0.0349(8) Uani 1 1 d . . . . .
H36 H 0.269234 0.332605 0.220528 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3394(3) 0.1935(2) 0.22488(17) 0.0338(8) Uani 1 1 d . . . . .
H37 H 0.282595 0.201397 0.184459 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4297(3) 0.1026(2) 0.26096(16) 0.0265(7) Uani 1 1 d . . . . .
C39 C 0.5112(3) 0.0965(2) 0.31911(17) 0.0317(8) Uani 1 1 d . . . . .
H39 H 0.575527 0.036127 0.344370 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5019(3) 0.1751(2) 0.34137(17) 0.0304(7) Uani 1 1 d . . . . .
H40 H 0.559016 0.167543 0.381615 0.036 Uiso 1 1 calc R U . . .
C41 C 0.1568(3) 0.3371(2) 0.37002(18) 0.0342(8) Uani 1 1 d . . . . .
H41 H 0.170664 0.279393 0.358509 0.041 Uiso 1 1 calc R U . . .
C42 C 0.0346(3) 0.3722(2) 0.3969(2) 0.0417(9) Uani 1 1 d . . . . .
H42 H -0.036175 0.338807 0.403884 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0100(3) 0.4573(2) 0.41488(19) 0.0381(8) Uani 1 1 d . . . . .
H43 H -0.076997 0.481458 0.433414 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1109(3) 0.5046(2) 0.40559(17) 0.0334(8) Uani 1 1 d . . . . .
H44 H 0.093133 0.562357 0.417388 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4378(3) 0.0171(2) 0.23874(16) 0.0261(7) Uani 1 1 d . . . . .
C46 C 0.3866(3) 0.0266(2) 0.17182(16) 0.0268(7) Uani 1 1 d . . . . .
H46 H 0.349434 0.089668 0.139262 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3872(3) -0.0525(2) 0.15025(16) 0.0260(7) Uani 1 1 d . . . . .
C48 C 0.4457(3) -0.1457(2) 0.19845(16) 0.0275(7) Uani 1 1 d . . . . .
C49 C 0.4984(3) -0.1559(2) 0.26514(17) 0.0306(7) Uani 1 1 d . . . . .
H49 H 0.537864 -0.218745 0.297587 0.037 Uiso 1 1 calc R U . . .
C50 C 0.4944(3) -0.0767(2) 0.28507(17) 0.0308(7) Uani 1 1 d . . . . .
H50 H 0.530838 -0.085760 0.331141 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3376(3) -0.0443(2) 0.07933(16) 0.0253(7) Uani 1 1 d . . . . .
C52 C 0.3073(3) -0.0881(2) -0.01210(16) 0.0292(7) Uani 1 1 d . . . . .
C53 C 0.2380(3) 0.0083(2) -0.03047(16) 0.0291(7) Uani 1 1 d . . . . .
C54 C 0.3256(3) -0.1575(2) -0.05118(17) 0.0322(8) Uani 1 1 d . . . . .
C55 C 0.3784(4) -0.2553(3) -0.0149(2) 0.0468(9) Uani 1 1 d . . . . .
H55 H 0.398181 -0.276554 0.034921 0.056 Uiso 1 1 calc R U . . .
C56 C 0.4028(4) -0.3227(3) -0.0506(2) 0.0575(11) Uani 1 1 d . . . . .
H56 H 0.440414 -0.389352 -0.025091 0.069 Uiso 1 1 calc R U . . .
C57 C 0.3729(4) -0.2936(3) -0.1222(2) 0.0510(10) Uani 1 1 d . . . . .
H57 H 0.390117 -0.339949 -0.146369 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3182(4) -0.1976(3) -0.1588(2) 0.0463(10) Uani 1 1 d . . . . .
H58 H 0.295369 -0.177294 -0.208309 0.056 Uiso 1 1 calc R U . . .
C59 C 0.2958(4) -0.1297(3) -0.12365(18) 0.0404(9) Uani 1 1 d . . . . .
H59 H 0.259536 -0.063097 -0.149713 0.048 Uiso 1 1 calc R U . . .
C60 C 0.1555(3) 0.0814(2) -0.09470(16) 0.0290(7) Uani 1 1 d . . . . .
C61 C 0.2236(4) 0.1284(3) -0.1491(2) 0.0570(11) Uani 1 1 d . . . . .
H61 H 0.324245 0.110866 -0.146644 0.068 Uiso 1 1 calc R U . . .
C62 C 0.1487(4) 0.2009(3) -0.2073(2) 0.0596(12) Uani 1 1 d . . . . .
H62 H 0.198146 0.233398 -0.244011 0.071 Uiso 1 1 calc R U . . .
C63 C 0.0050(4) 0.2263(3) -0.21288(19) 0.0451(9) Uani 1 1 d . . . . .
H63 H -0.046280 0.276740 -0.252925 0.054 Uiso 1 1 calc R U . . .
C64 C -0.0655(4) 0.1780(3) -0.1596(2) 0.0482(10) Uani 1 1 d . . . . .
H64 H -0.165948 0.193852 -0.163299 0.058 Uiso 1 1 calc R U . . .
C65 C 0.0100(3) 0.1068(2) -0.10096(19) 0.0392(8) Uani 1 1 d . . . . .
H65 H -0.039562 0.074506 -0.064141 0.047 Uiso 1 1 calc R U . . .
C66 C 0.1985(3) 0.1322(2) 0.03101(16) 0.0274(7) Uani 1 1 d . . . . .
C67 C 0.2688(4) 0.2008(3) 0.0033(2) 0.0445(9) Uani 1 1 d . . . . .
H67 H 0.355612 0.185299 -0.017974 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2116(5) 0.2933(3) 0.0068(2) 0.0615(12) Uani 1 1 d . . . . .
H68 H 0.259711 0.341352 -0.011458 0.074 Uiso 1 1 calc R U . . .
C69 C 0.0845(5) 0.3148(3) 0.0371(2) 0.0571(11) Uani 1 1 d . . . . .
H69 H 0.045239 0.377912 0.039715 0.069 Uiso 1 1 calc R U . . .
C70 C 0.0148(4) 0.2466(3) 0.0632(2) 0.0485(10) Uani 1 1 d . . . . .
H70 H -0.073260 0.262555 0.083451 0.058 Uiso 1 1 calc R U . . .
C71 C 0.0710(3) 0.1542(2) 0.06043(18) 0.0365(8) Uani 1 1 d . . . . .
H71 H 0.022218 0.106503 0.078630 0.044 Uiso 1 1 calc R U . . .
C72 C 0.1671(6) 0.5769(3) 0.1241(3) 0.0868(17) Uani 1 1 d . . . . .
H72 H 0.122931 0.643368 0.090906 0.104 Uiso 1 1 calc R U . . .
H1 H 0.435(4) -0.211(3) 0.139(2) 0.075(15) Uiso 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0569(16) 0.0256(13) 0.0332(15) -0.0140(11) 0.0003(12) -0.0125(11)
N1 0.0265(13) 0.0229(14) 0.0346(15) -0.0142(12) 0.0033(11) -0.0070(11)
C1 0.0272(17) 0.0260(17) 0.0304(18) -0.0123(14) -0.0032(13) -0.0041(13)
Cl2 0.1285(15) 0.1033(13) 0.187(2) -0.0485(13) 0.0353(14) -0.0197(11)
N2 0.0304(14) 0.0312(15) 0.0297(15) -0.0165(13) 0.0012(12) -0.0077(11)
C2 0.0261(16) 0.0221(16) 0.0323(18) -0.0103(14) -0.0062(13) -0.0055(13)
Cl3 0.1301(13) 0.0938(11) 0.0844(10) -0.0202(8) -0.0421(9) -0.0100(9)
N3 0.0279(14) 0.0298(15) 0.0252(14) -0.0128(12) 0.0017(11) -0.0058(11)
C3 0.0325(18) 0.0263(18) 0.050(2) -0.0157(17) 0.0002(16) -0.0036(14)
Cl4 0.1525(14) 0.0824(10) 0.0878(11) -0.0353(8) 0.0039(10) -0.0322(9)
C4 0.050(2) 0.0248(19) 0.058(2) -0.0215(18) -0.0005(18) -0.0026(16)
C5 0.050(2) 0.0258(18) 0.046(2) -0.0105(16) -0.0040(17) -0.0162(16)
C6 0.0321(18) 0.035(2) 0.036(2) -0.0087(16) -0.0045(15) -0.0137(15)
C7 0.0194(15) 0.0207(16) 0.0365(19) -0.0149(14) -0.0017(13) -0.0033(12)
C8 0.0220(15) 0.0234(16) 0.0294(17) -0.0087(14) -0.0013(13) -0.0059(12)
C9 0.0244(16) 0.0291(18) 0.0326(18) -0.0103(15) 0.0007(13) -0.0072(13)
C10 0.0237(16) 0.0294(18) 0.0321(18) -0.0121(15) -0.0003(13) -0.0038(13)
C11 0.0272(16) 0.0205(16) 0.0355(19) -0.0100(14) 0.0009(14) -0.0088(12)
C12 0.0271(16) 0.0276(18) 0.0317(18) -0.0110(15) 0.0033(13) -0.0073(13)
C13 0.0208(15) 0.0249(17) 0.0324(18) -0.0118(14) -0.0008(13) -0.0071(12)
C14 0.0257(16) 0.0228(17) 0.0345(19) -0.0090(14) 0.0012(13) -0.0091(13)
C15 0.0362(19) 0.036(2) 0.042(2) -0.0125(17) 0.0067(16) -0.0151(15)
C16 0.049(2) 0.053(2) 0.037(2) -0.0129(19) 0.0125(17) -0.0162(18)
C17 0.055(2) 0.048(2) 0.034(2) -0.0201(18) 0.0104(17) -0.0108(18)
C18 0.043(2) 0.034(2) 0.040(2) -0.0184(17) 0.0037(16) -0.0070(16)
C19 0.0225(15) 0.0251(17) 0.0333(18) -0.0119(15) -0.0005(13) -0.0088(13)
C20 0.0305(17) 0.0222(17) 0.0322(19) -0.0083(14) -0.0004(14) -0.0100(13)
C21 0.0326(17) 0.0301(18) 0.0295(18) -0.0126(15) -0.0015(14) -0.0122(14)
C22 0.0236(15) 0.0249(17) 0.0324(18) -0.0135(14) -0.0004(13) -0.0095(12)
C23 0.0340(17) 0.0219(17) 0.0301(18) -0.0081(14) -0.0011(14) -0.0086(13)
C24 0.0314(17) 0.0268(18) 0.0287(18) -0.0128(15) -0.0008(13) -0.0090(13)
C25 0.0290(16) 0.0238(16) 0.0236(17) -0.0090(13) -0.0010(13) -0.0081(13)
C26 0.0282(16) 0.0294(18) 0.0260(17) -0.0094(14) -0.0035(13) -0.0080(13)
C27 0.0311(17) 0.0328(18) 0.0247(17) -0.0145(15) -0.0016(13) -0.0081(14)
C28 0.0311(17) 0.0234(17) 0.0231(17) -0.0074(14) -0.0057(13) -0.0035(13)
C29 0.0287(16) 0.0225(16) 0.0281(17) -0.0095(14) -0.0030(13) -0.0070(13)
C30 0.0271(16) 0.0250(17) 0.0260(17) -0.0090(14) -0.0012(13) -0.0059(13)
C31 0.0342(18) 0.0355(19) 0.043(2) -0.0192(16) 0.0025(15) -0.0149(15)
C32 0.037(2) 0.053(2) 0.062(3) -0.028(2) 0.0094(18) -0.0204(17)
C33 0.035(2) 0.058(3) 0.055(2) -0.028(2) 0.0120(17) -0.0135(18)
C34 0.0348(19) 0.041(2) 0.041(2) -0.0244(17) 0.0047(15) -0.0100(15)
C35 0.0283(16) 0.0269(17) 0.0281(18) -0.0146(14) 0.0015(13) -0.0065(13)
C36 0.0406(19) 0.0264(18) 0.035(2) -0.0139(16) -0.0108(15) 0.0004(14)
C37 0.0394(19) 0.0300(19) 0.0342(19) -0.0160(16) -0.0084(15) -0.0055(14)
C38 0.0270(16) 0.0306(18) 0.0259(17) -0.0135(14) 0.0031(13) -0.0093(13)
C39 0.0321(17) 0.0268(18) 0.0337(19) -0.0119(15) -0.0055(14) -0.0011(14)
C40 0.0302(17) 0.0313(18) 0.0321(18) -0.0162(15) -0.0055(14) -0.0048(14)
C41 0.0367(19) 0.0254(18) 0.048(2) -0.0188(16) 0.0010(16) -0.0128(14)
C42 0.0324(19) 0.038(2) 0.065(3) -0.0232(19) 0.0097(17) -0.0204(16)
C43 0.0318(18) 0.036(2) 0.055(2) -0.0223(18) 0.0099(16) -0.0144(15)
C44 0.0348(18) 0.0268(18) 0.043(2) -0.0175(16) 0.0022(15) -0.0076(14)
C45 0.0267(16) 0.0269(17) 0.0291(18) -0.0141(14) 0.0038(13) -0.0087(13)
C46 0.0265(16) 0.0248(17) 0.0294(18) -0.0116(14) -0.0017(13) -0.0040(13)
C47 0.0231(16) 0.0281(17) 0.0295(18) -0.0132(15) 0.0032(13) -0.0070(13)
C48 0.0302(17) 0.0272(18) 0.0319(18) -0.0164(15) 0.0077(14) -0.0116(13)
C49 0.0376(18) 0.0238(17) 0.0294(18) -0.0071(14) 0.0064(14) -0.0091(14)
C50 0.0365(18) 0.0351(19) 0.0255(17) -0.0145(15) 0.0040(14) -0.0120(15)
C51 0.0235(16) 0.0286(17) 0.0279(17) -0.0153(15) 0.0042(13) -0.0067(13)
C52 0.0276(16) 0.0347(19) 0.0294(18) -0.0156(15) 0.0032(14) -0.0092(14)
C53 0.0260(16) 0.041(2) 0.0256(17) -0.0167(15) 0.0060(13) -0.0119(14)
C54 0.0314(17) 0.040(2) 0.0331(19) -0.0214(16) 0.0053(14) -0.0121(15)
C55 0.063(2) 0.044(2) 0.038(2) -0.0219(19) -0.0010(18) -0.0114(18)
C56 0.074(3) 0.047(2) 0.060(3) -0.035(2) 0.003(2) -0.010(2)
C57 0.061(3) 0.057(3) 0.056(3) -0.041(2) 0.014(2) -0.023(2)
C58 0.053(2) 0.065(3) 0.034(2) -0.030(2) 0.0122(17) -0.023(2)
C59 0.044(2) 0.049(2) 0.036(2) -0.0229(18) 0.0089(16) -0.0158(17)
C60 0.0271(17) 0.0349(19) 0.0285(18) -0.0159(15) 0.0025(14) -0.0076(14)
C61 0.030(2) 0.075(3) 0.046(2) 0.005(2) 0.0039(17) -0.0108(19)
C62 0.049(2) 0.070(3) 0.042(2) 0.006(2) 0.0095(19) -0.016(2)
C63 0.043(2) 0.047(2) 0.039(2) -0.0108(18) -0.0060(17) -0.0044(17)
C64 0.0318(19) 0.051(2) 0.057(3) -0.009(2) -0.0054(18) -0.0115(17)
C65 0.0337(19) 0.040(2) 0.042(2) -0.0094(17) 0.0027(16) -0.0122(16)
C66 0.0283(17) 0.0269(17) 0.0271(17) -0.0119(14) -0.0011(13) -0.0038(13)
C67 0.041(2) 0.038(2) 0.058(2) -0.0181(19) 0.0112(18) -0.0149(17)
C68 0.069(3) 0.036(2) 0.079(3) -0.013(2) 0.004(2) -0.019(2)
C69 0.063(3) 0.033(2) 0.072(3) -0.026(2) -0.006(2) 0.002(2)
C70 0.043(2) 0.051(2) 0.050(2) -0.028(2) 0.0051(18) 0.0020(18)
C71 0.0338(18) 0.041(2) 0.039(2) -0.0189(17) 0.0048(15) -0.0090(15)
C72 0.122(4) 0.048(3) 0.077(4) -0.011(3) -0.029(3) -0.011(3)
_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 C48 1.357(4) . ?
O1 H1 0.86(4) . ?
N1 C2 1.420(4) . ?
N1 C7 1.401(4) . ?
N1 C10 1.408(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.383(4) . ?
C1 C6 1.381(4) . ?
Cl2 C72 1.752(6) . ?
N2 C51 1.324(4) . ?
N2 C52 1.381(4) . ?
C2 C3 1.389(4) . ?
Cl3 C72 1.732(5) . ?
N3 C51 1.368(4) . ?
N3 C53 1.398(4) . ?
N3 C66 1.440(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
Cl4 C72 1.751(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C11 1.387(4) . ?
C8 C9 1.441(4) . ?
C8 C14 1.383(4) . ?
C9 C10 1.401(4) . ?
C9 C15 1.392(4) . ?
C10 C18 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(4) . ?
C13 C14 1.386(4) . ?
C13 C19 1.484(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 C23 1.395(4) . ?
C22 C25 1.491(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(4) . ?
C25 C30 1.409(4) . ?
C26 C27 1.435(4) . ?
C26 C31 1.427(4) . ?
C27 C28 1.399(4) . ?
C27 C34 1.425(4) . ?
C28 C29 1.406(4) . ?
C28 C35 1.488(4) . ?
C29 C30 1.434(4) . ?
C29 C41 1.429(4) . ?
C30 C44 1.423(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.351(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.352(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C40 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(4) . ?
C38 C39 1.391(4) . ?
C38 C45 1.484(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.349(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.353(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 C50 1.399(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(4) . ?
C47 C48 1.409(4) . ?
C47 C51 1.465(4) . ?
C48 C49 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(4) . ?
C50 H50 0.9500 . ?
C52 C53 1.370(4) . ?
C52 C54 1.471(4) . ?
C53 C60 1.482(4) . ?
C54 C55 1.386(5) . ?
C54 C59 1.387(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.368(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(5) . ?
C60 C65 1.375(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.357(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.378(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.371(4) . ?
C66 C71 1.375(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.357(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(5) . ?
C71 H71 0.9500 . ?
C72 H72 1.0000 . ?
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
C48 O1 H1 107(3) . . ?
C7 N1 C2 125.8(3) . . ?
C7 N1 C10 107.8(2) . . ?
C10 N1 C2 125.8(2) . . ?
C2 C1 H1A 119.9 . . ?
C6 C1 H1A 119.9 . . ?
C6 C1 C2 120.1(3) . . ?
C51 N2 C52 107.7(3) . . ?
C1 C2 N1 120.3(3) . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 N1 120.0(3) . . ?
C51 N3 C53 107.5(2) . . ?
C51 N3 C66 129.1(2) . . ?
C53 N3 C66 123.4(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 108.8(3) . . ?
C11 C7 N1 130.5(3) . . ?
C11 C7 C8 120.6(3) . . ?
C7 C8 C9 107.5(3) . . ?
C14 C8 C7 120.2(3) . . ?
C14 C8 C9 132.3(3) . . ?
C10 C9 C8 106.9(3) . . ?
C15 C9 C8 133.3(3) . . ?
C15 C9 C10 119.8(3) . . ?
C9 C10 N1 109.0(3) . . ?
C18 C10 N1 130.3(3) . . ?
C18 C10 C9 120.8(3) . . ?
C7 C11 H11 121.0 . . ?
C12 C11 C7 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.4(3) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C19 121.3(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C19 120.5(3) . . ?
C8 C14 C13 120.5(3) . . ?
C8 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C9 C15 H15 120.5 . . ?
C16 C15 C9 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
C10 C18 H18 121.1 . . ?
C17 C18 C10 117.9(3) . . ?
C17 C18 H18 121.1 . . ?
C20 C19 C13 122.9(3) . . ?
C20 C19 C24 117.4(3) . . ?
C24 C19 C13 119.7(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 C25 121.9(3) . . ?
C23 C22 C25 120.1(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C22 121.7(3) . . ?
C30 C25 C22 118.7(3) . . ?
C30 C25 C26 119.6(3) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 C31 121.4(3) . . ?
C31 C26 C27 118.6(3) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 C34 122.0(3) . . ?
C34 C27 C26 117.8(3) . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 C35 121.4(3) . . ?
C29 C28 C35 118.5(3) . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 C41 122.3(3) . . ?
C41 C29 C30 117.7(3) . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 C44 121.5(3) . . ?
C44 C30 C29 118.3(3) . . ?
C26 C31 H31 119.4 . . ?
C32 C31 C26 121.3(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C27 C34 H34 119.3 . . ?
C33 C34 C27 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C28 120.6(3) . . ?
C40 C35 C28 122.5(3) . . ?
C40 C35 C36 116.8(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(3) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C45 121.9(3) . . ?
C39 C38 C37 116.4(3) . . ?
C39 C38 C45 121.7(3) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.2(3) . . ?
C40 C39 H39 118.9 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C29 C41 H41 119.3 . . ?
C42 C41 C29 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C30 C44 H44 119.1 . . ?
C43 C44 C30 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C38 121.5(3) . . ?
C46 C45 C50 117.3(3) . . ?
C50 C45 C38 121.2(3) . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123.0(3) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C48 117.9(3) . . ?
C46 C47 C51 123.9(3) . . ?
C48 C47 C51 118.1(3) . . ?
O1 C48 C47 123.6(3) . . ?
O1 C48 C49 116.9(3) . . ?
C49 C48 C47 119.5(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
N2 C51 N3 109.9(3) . . ?
N2 C51 C47 121.8(3) . . ?
N3 C51 C47 128.4(3) . . ?
N2 C52 C54 119.2(3) . . ?
C53 C52 N2 109.0(3) . . ?
C53 C52 C54 131.8(3) . . ?
N3 C53 C60 119.4(3) . . ?
C52 C53 N3 105.9(3) . . ?
C52 C53 C60 134.7(3) . . ?
C55 C54 C52 119.1(3) . . ?
C55 C54 C59 117.8(3) . . ?
C59 C54 C52 123.0(3) . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.1(4) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 C58 121.2(4) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C53 120.1(3) . . ?
C61 C60 C65 117.9(3) . . ?
C65 C60 C53 122.0(3) . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.1(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.5 . . ?
C62 C63 C64 119.0(3) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 C64 121.3(3) . . ?
C60 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 N3 119.5(3) . . ?
C67 C66 C71 121.0(3) . . ?
C71 C66 N3 119.5(3) . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(3) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.7(4) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 119.1(3) . . ?
C66 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
Cl2 C72 H72 108.6 . . ?
Cl3 C72 Cl2 110.1(3) . . ?
Cl3 C72 Cl4 110.5(3) . . ?
Cl3 C72 H72 108.6 . . ?
Cl4 C72 Cl2 110.5(3) . . ?
Cl4 C72 H72 108.6 . . ?
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
O1 C48 C49 C50 178.9(3) . . . . ?
N1 C2 C3 C4 174.6(3) . . . . ?
N1 C7 C8 C9 1.9(3) . . . . ?
N1 C7 C8 C14 -177.1(3) . . . . ?
N1 C7 C11 C12 178.1(3) . . . . ?
N1 C10 C18 C17 177.6(3) . . . . ?
C1 C2 C3 C4 -2.8(5) . . . . ?
N2 C52 C53 N3 0.6(3) . . . . ?
N2 C52 C53 C60 179.8(3) . . . . ?
N2 C52 C54 C55 12.2(4) . . . . ?
N2 C52 C54 C59 -166.0(3) . . . . ?
C2 N1 C7 C8 170.7(3) . . . . ?
C2 N1 C7 C11 -11.4(5) . . . . ?
C2 N1 C10 C9 -172.1(3) . . . . ?
C2 N1 C10 C18 6.8(5) . . . . ?
C2 C1 C6 C5 2.9(5) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
N3 C53 C60 C61 94.7(4) . . . . ?
N3 C53 C60 C65 -83.0(4) . . . . ?
N3 C66 C67 C68 -179.3(3) . . . . ?
N3 C66 C71 C70 179.7(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -3.0(5) . . . . ?
C6 C1 C2 N1 -177.3(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C7 N1 C2 C1 -35.9(4) . . . . ?
C7 N1 C2 C3 146.8(3) . . . . ?
C7 N1 C10 C9 -0.8(3) . . . . ?
C7 N1 C10 C18 178.2(3) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C7 C8 C9 C15 177.2(3) . . . . ?
C7 C8 C14 C13 -0.8(4) . . . . ?
C7 C11 C12 C13 -0.3(4) . . . . ?
C8 C7 C11 C12 -4.2(4) . . . . ?
C8 C9 C10 N1 1.9(3) . . . . ?
C8 C9 C10 C18 -177.2(3) . . . . ?
C8 C9 C15 C16 -179.6(3) . . . . ?
C9 C8 C14 C13 -179.4(3) . . . . ?
C9 C10 C18 C17 -3.5(5) . . . . ?
C9 C15 C16 C17 -2.5(5) . . . . ?
C10 N1 C2 C1 134.0(3) . . . . ?
C10 N1 C2 C3 -43.3(4) . . . . ?
C10 N1 C7 C8 -0.7(3) . . . . ?
C10 N1 C7 C11 177.2(3) . . . . ?
C10 C9 C15 C16 -0.1(5) . . . . ?
C11 C7 C8 C9 -176.3(3) . . . . ?
C11 C7 C8 C14 4.8(4) . . . . ?
C11 C12 C13 C14 4.2(4) . . . . ?
C11 C12 C13 C19 -172.1(3) . . . . ?
C12 C13 C14 C8 -3.6(4) . . . . ?
C12 C13 C19 C20 -33.4(4) . . . . ?
C12 C13 C19 C24 144.7(3) . . . . ?
C13 C19 C20 C21 178.8(3) . . . . ?
C13 C19 C24 C23 179.9(3) . . . . ?
C14 C8 C9 C10 176.4(3) . . . . ?
C14 C8 C9 C15 -4.0(6) . . . . ?
C14 C13 C19 C20 150.4(3) . . . . ?
C14 C13 C19 C24 -31.4(4) . . . . ?
C15 C9 C10 N1 -177.7(3) . . . . ?
C15 C9 C10 C18 3.2(5) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C16 C17 C18 C10 0.9(5) . . . . ?
C19 C13 C14 C8 172.7(3) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C19 C24 C23 -1.9(4) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C20 C21 C22 C25 174.4(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C25 C26 76.7(4) . . . . ?
C21 C22 C25 C30 -103.9(3) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C22 C25 C26 C27 177.9(3) . . . . ?
C22 C25 C26 C31 -2.8(5) . . . . ?
C22 C25 C30 C29 -177.6(3) . . . . ?
C22 C25 C30 C44 2.5(4) . . . . ?
C23 C22 C25 C26 -106.8(3) . . . . ?
C23 C22 C25 C30 72.6(4) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
C25 C22 C23 C24 -175.7(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C34 179.7(3) . . . . ?
C25 C26 C31 C32 -178.3(3) . . . . ?
C25 C30 C44 C43 -177.6(3) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C26 C25 C30 C44 -178.1(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C26 C27 C28 C35 176.9(3) . . . . ?
C26 C27 C34 C33 -1.5(5) . . . . ?
C26 C31 C32 C33 -1.2(6) . . . . ?
C27 C26 C31 C32 0.9(5) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C28 C29 C41 -177.7(3) . . . . ?
C27 C28 C35 C36 -108.7(3) . . . . ?
C27 C28 C35 C40 72.9(4) . . . . ?
C28 C27 C34 C33 177.4(3) . . . . ?
C28 C29 C30 C25 -1.5(4) . . . . ?
C28 C29 C30 C44 178.4(3) . . . . ?
C28 C29 C41 C42 -179.5(3) . . . . ?
C28 C35 C36 C37 -177.0(3) . . . . ?
C28 C35 C40 C39 177.6(3) . . . . ?
C29 C28 C35 C36 68.7(4) . . . . ?
C29 C28 C35 C40 -109.7(3) . . . . ?
C29 C30 C44 C43 2.5(5) . . . . ?
C29 C41 C42 C43 -0.2(5) . . . . ?
C30 C25 C26 C27 -1.5(4) . . . . ?
C30 C25 C26 C31 177.8(3) . . . . ?
C30 C29 C41 C42 2.0(5) . . . . ?
C31 C26 C27 C28 -178.5(3) . . . . ?
C31 C26 C27 C34 0.4(4) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 C27 1.3(6) . . . . ?
C34 C27 C28 C29 -179.3(3) . . . . ?
C34 C27 C28 C35 -1.9(5) . . . . ?
C35 C28 C29 C30 -176.6(3) . . . . ?
C35 C28 C29 C41 4.9(4) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C35 C40 C39 -0.9(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C36 C37 C38 C45 178.9(3) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C37 C38 C45 C46 17.3(4) . . . . ?
C37 C38 C45 C50 -161.2(3) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C38 C45 C46 C47 -177.3(3) . . . . ?
C38 C45 C50 C49 178.2(3) . . . . ?
C39 C38 C45 C46 -163.0(3) . . . . ?
C39 C38 C45 C50 18.5(4) . . . . ?
C40 C35 C36 C37 1.5(5) . . . . ?
C41 C29 C30 C25 177.0(3) . . . . ?
C41 C29 C30 C44 -3.0(4) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C30 -0.6(5) . . . . ?
C45 C38 C39 C40 -178.3(3) . . . . ?
C45 C46 C47 C48 -1.5(4) . . . . ?
C45 C46 C47 C51 -178.1(3) . . . . ?
C46 C45 C50 C49 -0.3(4) . . . . ?
C46 C47 C48 O1 -178.0(3) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C46 C47 C51 N2 165.3(3) . . . . ?
C46 C47 C51 N3 -14.7(5) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C48 C47 C51 N2 -11.3(4) . . . . ?
C48 C47 C51 N3 168.8(3) . . . . ?
C48 C49 C50 C45 -0.3(5) . . . . ?
C50 C45 C46 C47 1.3(4) . . . . ?
C51 N2 C52 C53 -0.7(3) . . . . ?
C51 N2 C52 C54 179.3(3) . . . . ?
C51 N3 C53 C52 -0.3(3) . . . . ?
C51 N3 C53 C60 -179.7(3) . . . . ?
C51 N3 C66 C67 97.5(4) . . . . ?
C51 N3 C66 C71 -83.4(4) . . . . ?
C51 C47 C48 O1 -1.2(4) . . . . ?
C51 C47 C48 C49 177.6(3) . . . . ?
C52 N2 C51 N3 0.5(3) . . . . ?
C52 N2 C51 C47 -179.4(3) . . . . ?
C52 C53 C60 C61 -84.5(5) . . . . ?
C52 C53 C60 C65 97.8(4) . . . . ?
C52 C54 C55 C56 -177.3(3) . . . . ?
C52 C54 C59 C58 178.3(3) . . . . ?
C53 N3 C51 N2 -0.1(3) . . . . ?
C53 N3 C51 C47 179.8(3) . . . . ?
C53 N3 C66 C67 -84.8(4) . . . . ?
C53 N3 C66 C71 94.2(4) . . . . ?
C53 C52 C54 C55 -167.8(3) . . . . ?
C53 C52 C54 C59 14.0(5) . . . . ?
C53 C60 C61 C62 -175.9(4) . . . . ?
C53 C60 C65 C64 176.9(3) . . . . ?
C54 C52 C53 N3 -179.4(3) . . . . ?
C54 C52 C53 C60 -0.2(6) . . . . ?
C54 C55 C56 C57 -1.0(6) . . . . ?
C55 C54 C59 C58 0.0(5) . . . . ?
C55 C56 C57 C58 -0.3(6) . . . . ?
C56 C57 C58 C59 1.4(6) . . . . ?
C57 C58 C59 C54 -1.3(5) . . . . ?
C59 C54 C55 C56 1.1(5) . . . . ?
C60 C61 C62 C63 -1.2(7) . . . . ?
C61 C60 C65 C64 -0.8(5) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C62 C63 C64 C65 1.7(6) . . . . ?
C63 C64 C65 C60 -1.0(6) . . . . ?
C65 C60 C61 C62 1.9(6) . . . . ?
C66 N3 C51 N2 177.8(3) . . . . ?
C66 N3 C51 C47 -2.3(5) . . . . ?
C66 N3 C53 C52 -178.3(3) . . . . ?
C66 N3 C53 C60 2.3(4) . . . . ?
C66 C67 C68 C69 -0.9(6) . . . . ?
C67 C66 C71 C70 -1.2(5) . . . . ?
C67 C68 C69 C70 -0.2(7) . . . . ?
C68 C69 C70 C71 0.6(6) . . . . ?
C69 C70 C71 C66 0.1(5) . . . . ?
C71 C66 C67 C68 1.7(5) . . . . ?
_shelx_res_file
;
TITL mo_VIPPN_WL0401_run01_screenMo_a.res in P-1
mo_vippn_wl0401_run01_screenmo.res
created by SHELXL-2018/3 at 13:40:57 on 10-Jan-2022
REM
REM {'C00U': 'AtomInfo()', 'C00T': 'AtomInfo()', 'C00W': 'AtomInfo()',
REM 'C00V': 'AtomInfo()', 'C00Q': 'AtomInfo()', 'C00P': 'AtomInfo()',
REM 'C00S': 'AtomInfo()', 'C00R': 'AtomInfo()', 'C01E': 'AtomInfo()',
REM 'N007': 'AtomInfo()', 'N004': 'AtomInfo()', 'N005': 'AtomInfo()',
REM 'N002': 'AtomInfo()', 'N003': 'AtomInfo()', 'C00Z': 'AtomInfo()',
REM 'C00E': 'AtomInfo()', 'C00D': 'AtomInfo()', 'C00G': 'AtomInfo()',
REM 'C00F': 'AtomInfo()', 'C00A': 'AtomInfo()', 'C00C': 'AtomInfo()',
REM 'C00B': 'AtomInfo()', 'C00M': 'AtomInfo()', 'C00L': 'AtomInfo()',
REM 'C00O': 'AtomInfo()', 'C00N': 'AtomInfo()', 'C00I': 'AtomInfo()',
REM 'C00H': 'AtomInfo()', 'C00K': 'AtomInfo()', 'C00J': 'AtomInfo()',
REM 'C01Q': 'AtomInfo()', 'N006': 'AtomInfo()', 'C018': 'AtomInfo()',
REM 'C019': 'AtomInfo()', 'C01C': 'AtomInfo()', 'C012': 'AtomInfo()',
REM 'C013': 'AtomInfo()', 'C010': 'AtomInfo()', 'C011': 'AtomInfo()',
REM 'C016': 'AtomInfo()', 'C017': 'AtomInfo()', 'C014': 'AtomInfo()',
REM 'C015': 'AtomInfo()', 'C01J': 'AtomInfo()', 'C01K': 'AtomInfo()',
REM 'C01H': 'AtomInfo()', 'C01I': 'AtomInfo()', 'C01N': 'AtomInfo()',
REM 'C01O': 'AtomInfo()', 'C01L': 'AtomInfo()', 'C01M': 'AtomInfo()',
REM 'C01B': 'AtomInfo()', 'C00Y': 'AtomInfo()', 'C01A': 'AtomInfo()',
REM 'C01F': 'AtomInfo()', 'C01G': 'AtomInfo()', 'C01D': 'AtomInfo()',
REM 'C00X': 'AtomInfo()', 'C01Z': 'AtomInfo()', 'C01X': 'AtomInfo()',
REM 'C01Y': 'AtomInfo()', 'C01R': 'AtomInfo()', 'C01S': 'AtomInfo()',
REM 'C01P': 'AtomInfo()', 'N001': 'AtomInfo()', 'C01V': 'AtomInfo()',
REM 'C01W': 'AtomInfo()', 'C01T': 'AtomInfo()', 'C01U': 'AtomInfo()',
REM 'C009': 'AtomInfo()', 'C008': 'AtomInfo()', 'C027': 'AtomInfo()',
REM 'C026': 'AtomInfo()', 'C025': 'AtomInfo()', 'C024': 'AtomInfo()',
REM 'C023': 'AtomInfo()', 'C022': 'AtomInfo()', 'C021': 'AtomInfo()',
REM 'C020': 'AtomInfo()'}
REM
REM #####
CELL 0.71073 9.8323 15.2021 19.9693 71.56 88.608 74.215
ZERR 2 0.0005 0.0008 0.0011 0.002 0.002 0.002
LATT 1
SFAC C H Cl N O
UNIT 144 96 6 6 2
L.S. 10
PLAN 8 0 0
TEMP -173.15
CONF
LIST 6
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.061000 2.673100
EXTI 0.004836
FVAR 0.37700
O1 5 0.456395 -0.228038 0.183192 11.00000 0.05686 0.02562 =
0.03321 -0.01397 0.00027 -0.01251
N1 4 0.167731 1.056042 0.572506 11.00000 0.02650 0.02289 =
0.03464 -0.01419 0.00333 -0.00700
C1 1 0.347909 1.139956 0.533274 11.00000 0.02722 0.02602 =
0.03040 -0.01229 -0.00318 -0.00406
AFIX 43
H1A 2 0.402796 1.086298 0.520734 11.00000 -1.20000
AFIX 0
CL2 3 0.037818 0.538726 0.178500 11.00000 0.12849 0.10330 =
0.18686 -0.04852 0.03528 -0.01975
N2 4 0.367328 -0.119459 0.056145 11.00000 0.03037 0.03118 =
0.02974 -0.01649 0.00118 -0.00769
C2 1 0.217410 1.138821 0.560421 11.00000 0.02608 0.02208 =
0.03232 -0.01031 -0.00623 -0.00547
CL3 3 0.304057 0.581153 0.174883 11.00000 0.13010 0.09376 =
0.08436 -0.02019 -0.04210 -0.01005
N3 4 0.258229 0.035906 0.028183 11.00000 0.02787 0.02977 =
0.02518 -0.01285 0.00172 -0.00583
C3 1 0.137429 1.217497 0.578602 11.00000 0.03247 0.02635 =
0.05005 -0.01574 0.00023 -0.00361
AFIX 43
H3 2 0.045869 1.218710 0.595320 11.00000 -1.20000
AFIX 0
CL4 3 0.231527 0.499907 0.074246 11.00000 0.15245 0.08236 =
0.08776 -0.03529 0.00389 -0.03218
C4 1 0.192968 1.294218 0.572029 11.00000 0.04999 0.02480 =
0.05781 -0.02155 -0.00054 -0.00256
AFIX 43
H4 2 0.140422 1.346947 0.586289 11.00000 -1.20000
AFIX 0
C5 1 0.322946 1.295241 0.545190 11.00000 0.05004 0.02576 =
0.04552 -0.01054 -0.00401 -0.01624
AFIX 43
H5 2 0.360088 1.348106 0.541082 11.00000 -1.20000
AFIX 0
C6 1 0.398594 1.218917 0.524358 11.00000 0.03211 0.03536 =
0.03648 -0.00867 -0.00455 -0.01368
AFIX 43
H6 2 0.486306 1.220556 0.503696 11.00000 -1.20000
AFIX 0
C7 1 0.190369 0.995785 0.530405 11.00000 0.01944 0.02069 =
0.03648 -0.01489 -0.00170 -0.00332
C8 1 0.145225 0.914060 0.565207 11.00000 0.02198 0.02341 =
0.02937 -0.00868 -0.00130 -0.00586
C9 1 0.088376 0.925439 0.630140 11.00000 0.02438 0.02907 =
0.03262 -0.01035 0.00065 -0.00724
C10 1 0.106134 1.012145 0.633953 11.00000 0.02374 0.02939 =
0.03209 -0.01209 -0.00026 -0.00383
C11 1 0.242930 1.007784 0.463979 11.00000 0.02722 0.02054 =
0.03554 -0.00999 0.00090 -0.00883
AFIX 43
H11 2 0.267883 1.064981 0.438807 11.00000 -1.20000
AFIX 0
C12 1 0.257907 0.934076 0.435520 11.00000 0.02711 0.02763 =
0.03170 -0.01096 0.00328 -0.00731
AFIX 43
H12 2 0.293345 0.941610 0.389964 11.00000 -1.20000
AFIX 0
C13 1 0.222520 0.848063 0.471612 11.00000 0.02075 0.02491 =
0.03237 -0.01180 -0.00078 -0.00707
C14 1 0.162260 0.840870 0.535933 11.00000 0.02575 0.02283 =
0.03450 -0.00903 0.00119 -0.00908
AFIX 43
H14 2 0.132459 0.785281 0.560070 11.00000 -1.20000
AFIX 0
C15 1 0.024404 0.870221 0.683886 11.00000 0.03616 0.03558 =
0.04177 -0.01253 0.00670 -0.01509
AFIX 43
H15 2 0.011717 0.811375 0.681770 11.00000 -1.20000
AFIX 0
C16 1 -0.020196 0.902070 0.740121 11.00000 0.04923 0.05275 =
0.03711 -0.01286 0.01248 -0.01618
AFIX 43
H16 2 -0.067432 0.866372 0.776185 11.00000 -1.20000
AFIX 0
C17 1 0.003426 0.985856 0.744397 11.00000 0.05468 0.04785 =
0.03379 -0.02011 0.01037 -0.01081
AFIX 43
H17 2 -0.025258 1.005385 0.784489 11.00000 -1.20000
AFIX 0
C18 1 0.066897 1.041553 0.692617 11.00000 0.04325 0.03428 =
0.03981 -0.01839 0.00373 -0.00704
AFIX 43
H18 2 0.083580 1.098423 0.696639 11.00000 -1.20000
AFIX 0
C19 1 0.256588 0.765067 0.444202 11.00000 0.02253 0.02512 =
0.03327 -0.01187 -0.00048 -0.00881
C20 1 0.255793 0.776101 0.372296 11.00000 0.03050 0.02216 =
0.03221 -0.00829 -0.00040 -0.00999
AFIX 43
H20 2 0.230841 0.839251 0.338823 11.00000 -1.20000
AFIX 0
C21 1 0.290625 0.696930 0.348451 11.00000 0.03260 0.03015 =
0.02954 -0.01263 -0.00151 -0.01220
AFIX 43
H21 2 0.291237 0.706672 0.299061 11.00000 -1.20000
AFIX 0
C22 1 0.324546 0.603807 0.395723 11.00000 0.02357 0.02490 =
0.03240 -0.01352 -0.00036 -0.00951
C23 1 0.327233 0.592419 0.467815 11.00000 0.03405 0.02189 =
0.03014 -0.00813 -0.00107 -0.00857
AFIX 43
H23 2 0.351594 0.529197 0.501185 11.00000 -1.20000
AFIX 0
C24 1 0.295346 0.670822 0.491629 11.00000 0.03145 0.02682 =
0.02868 -0.01276 -0.00085 -0.00897
AFIX 43
H24 2 0.299718 0.660798 0.541052 11.00000 -1.20000
AFIX 0
C25 1 0.349665 0.517784 0.371534 11.00000 0.02895 0.02377 =
0.02360 -0.00900 -0.00102 -0.00806
C26 1 0.477296 0.482813 0.342583 11.00000 0.02818 0.02937 =
0.02603 -0.00936 -0.00347 -0.00800
C27 1 0.499366 0.397851 0.322124 11.00000 0.03113 0.03280 =
0.02475 -0.01447 -0.00159 -0.00811
C28 1 0.393760 0.350180 0.329978 11.00000 0.03108 0.02340 =
0.02306 -0.00740 -0.00567 -0.00349
C29 1 0.265917 0.385013 0.358461 11.00000 0.02868 0.02250 =
0.02806 -0.00946 -0.00300 -0.00699
C30 1 0.243003 0.470190 0.378651 11.00000 0.02714 0.02497 =
0.02601 -0.00902 -0.00117 -0.00593
C31 1 0.585986 0.530844 0.332179 11.00000 0.03425 0.03555 =
0.04285 -0.01917 0.00247 -0.01489
AFIX 43
H31 2 0.573206 0.586605 0.346166 11.00000 -1.20000
AFIX 0
C32 1 0.706743 0.498533 0.302814 11.00000 0.03654 0.05343 =
0.06158 -0.02791 0.00935 -0.02045
AFIX 43
H32 2 0.777006 0.532287 0.295528 11.00000 -1.20000
AFIX 0
C33 1 0.728766 0.414622 0.282908 11.00000 0.03509 0.05799 =
0.05511 -0.02823 0.01203 -0.01349
AFIX 43
H33 2 0.814015 0.392330 0.262360 11.00000 -1.20000
AFIX 0
C34 1 0.629875 0.365749 0.292787 11.00000 0.03479 0.04083 =
0.04127 -0.02442 0.00470 -0.00997
AFIX 43
H34 2 0.647740 0.308801 0.279905 11.00000 -1.20000
AFIX 0
C35 1 0.410667 0.264868 0.305908 11.00000 0.02835 0.02689 =
0.02810 -0.01458 0.00147 -0.00653
C36 1 0.331162 0.271755 0.246671 11.00000 0.04061 0.02638 =
0.03518 -0.01391 -0.01078 0.00037
AFIX 43
H36 2 0.269234 0.332605 0.220528 11.00000 -1.20000
AFIX 0
C37 1 0.339402 0.193549 0.224881 11.00000 0.03939 0.02999 =
0.03416 -0.01601 -0.00839 -0.00552
AFIX 43
H37 2 0.282595 0.201397 0.184459 11.00000 -1.20000
AFIX 0
C38 1 0.429664 0.102623 0.260958 11.00000 0.02701 0.03059 =
0.02588 -0.01348 0.00305 -0.00929
C39 1 0.511244 0.096454 0.319106 11.00000 0.03211 0.02683 =
0.03368 -0.01187 -0.00550 -0.00113
AFIX 43
H39 2 0.575527 0.036127 0.344370 11.00000 -1.20000
AFIX 0
C40 1 0.501939 0.175110 0.341365 11.00000 0.03017 0.03133 =
0.03212 -0.01620 -0.00553 -0.00478
AFIX 43
H40 2 0.559016 0.167543 0.381615 11.00000 -1.20000
AFIX 0
C41 1 0.156811 0.337119 0.370018 11.00000 0.03674 0.02544 =
0.04819 -0.01878 0.00097 -0.01275
AFIX 43
H41 2 0.170664 0.279393 0.358509 11.00000 -1.20000
AFIX 0
C42 1 0.034555 0.372155 0.396926 11.00000 0.03244 0.03834 =
0.06532 -0.02323 0.00969 -0.02036
AFIX 43
H42 2 -0.036175 0.338807 0.403884 11.00000 -1.20000
AFIX 0
C43 1 0.009966 0.457322 0.414884 11.00000 0.03182 0.03587 =
0.05497 -0.02234 0.00987 -0.01445
AFIX 43
H43 2 -0.076997 0.481458 0.433414 11.00000 -1.20000
AFIX 0
C44 1 0.110939 0.504592 0.405592 11.00000 0.03475 0.02683 =
0.04274 -0.01745 0.00221 -0.00758
AFIX 43
H44 2 0.093133 0.562357 0.417388 11.00000 -1.20000
AFIX 0
C45 1 0.437766 0.017069 0.238738 11.00000 0.02669 0.02693 =
0.02911 -0.01414 0.00375 -0.00874
C46 1 0.386553 0.026573 0.171822 11.00000 0.02654 0.02481 =
0.02945 -0.01159 -0.00171 -0.00400
AFIX 43
H46 2 0.349434 0.089668 0.139262 11.00000 -1.20000
AFIX 0
C47 1 0.387175 -0.052492 0.150247 11.00000 0.02313 0.02812 =
0.02946 -0.01324 0.00321 -0.00699
C48 1 0.445716 -0.145653 0.198446 11.00000 0.03024 0.02718 =
0.03195 -0.01637 0.00774 -0.01156
C49 1 0.498385 -0.155877 0.265144 11.00000 0.03759 0.02382 =
0.02936 -0.00708 0.00643 -0.00908
AFIX 43
H49 2 0.537864 -0.218745 0.297587 11.00000 -1.20000
AFIX 0
C50 1 0.494437 -0.076701 0.285070 11.00000 0.03650 0.03506 =
0.02547 -0.01448 0.00399 -0.01205
AFIX 43
H50 2 0.530838 -0.085760 0.331141 11.00000 -1.20000
AFIX 0
C51 1 0.337609 -0.044266 0.079334 11.00000 0.02350 0.02855 =
0.02792 -0.01533 0.00421 -0.00666
C52 1 0.307269 -0.088138 -0.012099 11.00000 0.02758 0.03465 =
0.02942 -0.01561 0.00317 -0.00921
C53 1 0.238008 0.008296 -0.030467 11.00000 0.02603 0.04135 =
0.02558 -0.01666 0.00604 -0.01191
C54 1 0.325577 -0.157531 -0.051176 11.00000 0.03137 0.04018 =
0.03308 -0.02137 0.00527 -0.01208
C55 1 0.378411 -0.255325 -0.014861 11.00000 0.06288 0.04388 =
0.03794 -0.02191 -0.00098 -0.01136
AFIX 43
H55 2 0.398181 -0.276554 0.034921 11.00000 -1.20000
AFIX 0
C56 1 0.402758 -0.322660 -0.050576 11.00000 0.07410 0.04693 =
0.06040 -0.03502 0.00266 -0.01035
AFIX 43
H56 2 0.440414 -0.389352 -0.025091 11.00000 -1.20000
AFIX 0
C57 1 0.372890 -0.293628 -0.122241 11.00000 0.06135 0.05660 =
0.05569 -0.04134 0.01380 -0.02309
AFIX 43
H57 2 0.390117 -0.339949 -0.146369 11.00000 -1.20000
AFIX 0
C58 1 0.318161 -0.197629 -0.158813 11.00000 0.05338 0.06509 =
0.03431 -0.02986 0.01221 -0.02325
AFIX 43
H58 2 0.295369 -0.177294 -0.208309 11.00000 -1.20000
AFIX 0
C59 1 0.295812 -0.129702 -0.123647 11.00000 0.04416 0.04929 =
0.03581 -0.02291 0.00885 -0.01580
AFIX 43
H59 2 0.259536 -0.063097 -0.149713 11.00000 -1.20000
AFIX 0
C60 1 0.155524 0.081392 -0.094698 11.00000 0.02706 0.03491 =
0.02847 -0.01589 0.00253 -0.00763
C61 1 0.223642 0.128443 -0.149086 11.00000 0.02967 0.07527 =
0.04584 0.00481 0.00390 -0.01081
AFIX 43
H61 2 0.324245 0.110866 -0.146644 11.00000 -1.20000
AFIX 0
C62 1 0.148653 0.200884 -0.207315 11.00000 0.04863 0.07016 =
0.04200 0.00568 0.00953 -0.01632
AFIX 43
H62 2 0.198146 0.233398 -0.244011 11.00000 -1.20000
AFIX 0
C63 1 0.004987 0.226340 -0.212878 11.00000 0.04323 0.04681 =
0.03864 -0.01082 -0.00602 -0.00443
AFIX 43
H63 2 -0.046280 0.276740 -0.252925 11.00000 -1.20000
AFIX 0
C64 1 -0.065461 0.178030 -0.159602 11.00000 0.03179 0.05067 =
0.05665 -0.00902 -0.00544 -0.01147
AFIX 43
H64 2 -0.165948 0.193852 -0.163299 11.00000 -1.20000
AFIX 0
C65 1 0.009952 0.106759 -0.100964 11.00000 0.03372 0.03988 =
0.04242 -0.00939 0.00267 -0.01223
AFIX 43
H65 2 -0.039562 0.074506 -0.064141 11.00000 -1.20000
AFIX 0
C66 1 0.198526 0.132187 0.031006 11.00000 0.02833 0.02688 =
0.02714 -0.01195 -0.00112 -0.00377
C67 1 0.268766 0.200840 0.003349 11.00000 0.04072 0.03806 =
0.05844 -0.01805 0.01125 -0.01491
AFIX 43
H67 2 0.355612 0.185299 -0.017974 11.00000 -1.20000
AFIX 0
C68 1 0.211602 0.293263 0.006850 11.00000 0.06887 0.03577 =
0.07863 -0.01288 0.00425 -0.01904
AFIX 43
H68 2 0.259711 0.341352 -0.011458 11.00000 -1.20000
AFIX 0
C69 1 0.084463 0.314758 0.037098 11.00000 0.06340 0.03330 =
0.07233 -0.02614 -0.00556 0.00187
AFIX 43
H69 2 0.045239 0.377912 0.039715 11.00000 -1.20000
AFIX 0
C70 1 0.014757 0.246597 0.063181 11.00000 0.04341 0.05112 =
0.05008 -0.02808 0.00511 0.00202
AFIX 43
H70 2 -0.073260 0.262555 0.083451 11.00000 -1.20000
AFIX 0
C71 1 0.071003 0.154223 0.060428 11.00000 0.03381 0.04057 =
0.03874 -0.01894 0.00481 -0.00904
AFIX 43
H71 2 0.022218 0.106503 0.078630 11.00000 -1.20000
AFIX 0
C72 1 0.167089 0.576926 0.124105 11.00000 0.12176 0.04847 =
0.07738 -0.01089 -0.02900 -0.01099
AFIX 13
H72 2 0.122931 0.643368 0.090906 11.00000 -1.20000
AFIX 0
H1 2 0.434762 -0.211173 0.138627 11.00000 0.07454
HKLF 4
REM mo_VIPPN_WL0401_run01_screenMo_a.res in P-1
REM wR2 = 0.1719, GooF = S = 1.040, Restrained GooF = 1.040 for all data
REM R1 = 0.0690 for 6395 Fo > 4sig(Fo) and 0.1352 for all 10787 data
REM 717 parameters refined using 0 restraints
END
WGHT 0.0613 2.6576
REM Highest difference peak 0.642, deepest hole -0.603, 1-sigma level 0.057
Q1 1 0.7257 0.6342 0.1602 11.00000 0.05 0.64
Q2 1 0.5406 0.5352 0.1193 11.00000 0.05 0.51
Q3 1 -0.1319 0.4730 0.1181 11.00000 0.05 0.49
Q4 1 0.4175 0.5472 0.1440 11.00000 0.05 0.42
Q5 1 -0.0342 0.5107 0.1320 11.00000 0.05 0.30
Q6 1 0.3998 0.5124 0.3396 11.00000 0.05 0.27
Q7 1 -0.0985 0.5600 0.1436 11.00000 0.05 0.27
Q8 1 -0.0161 0.6064 0.1427 11.00000 0.05 0.26
;
_shelx_res_checksum 55561
_olex2_submission_special_instructions 'No special instructions were received'