# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_as520a_0m
_database_code_depnum_ccdc_archive 'CCDC 2110024'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H38 N2 O2'
_chemical_formula_sum            'C40 H38 N2 O2'
_chemical_formula_weight         578.72
_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'
O O 0.0492 0.0322 '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                   10.4645(2)
_cell_length_b                   12.4559(2)
_cell_length_c                   12.5578(2)
_cell_angle_alpha                107.2720(10)
_cell_angle_beta                 102.9910(10)
_cell_angle_gamma                90.2390(10)
_cell_volume                     1518.60(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    200
_cell_measurement_theta_max      70.293
_cell_measurement_theta_min      3.794
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8902.
The λ/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    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48468
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.436
_diffrn_reflns_theta_min         3.794
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 venture PhotonII area detector'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4824
_reflns_number_total             5765
_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 > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+0.4552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H34C)=Sof(H34D)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=1-FVAR(1)
 Sof(C35)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=
 Sof(H37)=Sof(C36)=Sof(H36)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(H27C)=Sof(H27D)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=
 Sof(H29A)=Sof(C28A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=1-FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=Sof(C28)=Sof(C33)=
 Sof(H33)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C2(H2), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C27(H27A,H27B), C27(H27C,H27D), C34(H34A,H34B), C34(H34C,H34D)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C22(H22), C26(H26), C40(H40), C39(H39), C38(H38), C37(H37), C36(H36),
 C15(H15), C23(H23), C24(H24), C25(H25), C19(H19), C17(H17), C18(H18), C16(H16),
  C30(H30), C29(H29), C33(H33), C32(H32), C31(H31), C40A(H40A), C39A(H39A),
 C38A(H38A), C37A(H37A), C36A(H36A), C31A(H31A), C30A(H30A), C29A(H29A),
 C33A(H33A), C32A(H32A)
3.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C30(C29,C28,C33,C32,C31), C40A(C39A,C38A,C37A,C36A,
 C35A), C31A(C30A,C29A,C28A,C33A,C32A)
3.e X=CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O2 O 0.49322(13) 0.63190(10) 0.55925(10) 0.0595(3) Uani 1 1 d . . . . .
O1 O 0.29091(13) 0.43553(11) 0.93736(10) 0.0600(3) Uani 1 1 d . . . . .
N2 N 0.49013(13) 0.61391(11) 0.73180(11) 0.0448(3) Uani 1 1 d . . . . .
N1 N 0.13329(14) 0.47195(12) 0.79878(13) 0.0514(4) Uani 1 1 d . . . . .
C1 C 0.18459(16) 0.49844(13) 0.63237(14) 0.0475(4) Uani 1 1 d . . . . .
C13 C 0.43260(17) 0.63800(13) 0.63319(14) 0.0466(4) Uani 1 1 d . . . . .
C9 C 0.31832(16) 0.68501(13) 0.83158(14) 0.0472(4) Uani 1 1 d . . . . .
C8 C 0.27080(17) 0.74390(13) 0.74022(15) 0.0503(4) Uani 1 1 d . . . . .
H8 H 0.1737 0.7478 0.7311 0.060 Uiso 1 1 calc R . . . .
C5 C 0.10661(17) 0.51412(14) 0.70509(16) 0.0529(4) Uani 1 1 d . . . . .
H5 H 0.0310 0.5549 0.6932 0.064 Uiso 1 1 calc R . . . .
C2 C 0.29681(16) 0.42526(12) 0.64780(13) 0.0446(4) Uani 1 1 d . . . . .
H2 H 0.3618 0.4440 0.6073 0.054 Uiso 1 1 calc R . . . .
C10 C 0.41676(15) 0.59680(13) 0.81236(13) 0.0433(4) Uani 1 1 d . . . . .
H10 H 0.4824 0.6124 0.8876 0.052 Uiso 1 1 calc R . . . .
C7 C 0.29257(17) 0.67726(13) 0.62092(14) 0.0494(4) Uani 1 1 d . . . . .
C11 C 0.47459(17) 0.39629(14) 0.81110(16) 0.0520(4) Uani 1 1 d . . . . .
H11A H 0.5246 0.4341 0.8897 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.5327 0.3878 0.7584 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.4387 0.3217 0.8063 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.26140(19) 0.29774(13) 0.59892(14) 0.0520(4) Uani 1 1 d . . . . .
C4 C 0.26093(16) 0.45747(13) 0.84632(14) 0.0469(4) Uani 1 1 d . . . . .
C6 C 0.18697(18) 0.57409(14) 0.56034(15) 0.0546(4) Uani 1 1 d . . . . .
H6A H 0.0989 0.6025 0.5429 0.066 Uiso 1 1 calc R . . . .
H6B H 0.2063 0.5301 0.4867 0.066 Uiso 1 1 calc R . . . .
C27 C 0.62817(17) 0.58419(15) 0.74508(17) 0.0553(4) Uani 1 1 d . . . . .
H27A H 0.6469 0.5441 0.8035 0.066 Uiso 0.523(6) 1 calc R . P A 1
H27B H 0.6366 0.5304 0.6715 0.066 Uiso 0.523(6) 1 calc R . P A 1
H27C H 0.6402 0.5332 0.6713 0.066 Uiso 0.477(6) 1 calc R . P A 2
H27D H 0.6495 0.5441 0.8034 0.066 Uiso 0.477(6) 1 calc R . P A 2
C3 C 0.36232(15) 0.46652(13) 0.77836(13) 0.0430(4) Uani 1 1 d . . . . .
C14 C 0.3313(2) 0.86588(14) 0.78202(16) 0.0569(4) Uani 1 1 d . . . . .
C20 C 0.2809(2) 0.71534(15) 0.92950(17) 0.0611(5) Uani 1 1 d . . . . .
H20A H 0.3159 0.6818 0.9876 0.073 Uiso 1 1 calc R . . . .
H20B H 0.2192 0.7707 0.9418 0.073 Uiso 1 1 calc R . . . .
C12 C 0.2748(2) 0.74992(16) 0.53980(18) 0.0643(5) Uani 1 1 d . . . . .
H12A H 0.3452 0.8108 0.5681 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.1894 0.7824 0.5367 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.2785 0.7030 0.4627 0.096 Uiso 1 1 calc GR . . . .
C22 C 0.3554(2) 0.22811(16) 0.56118(17) 0.0643(5) Uani 1 1 d . . . . .
H22 H 0.4392 0.2603 0.5646 0.077 Uiso 1 1 calc R . . . .
C26 C 0.1386(2) 0.24814(16) 0.5885(2) 0.0716(6) Uani 1 1 d . . . . .
H26 H 0.0708 0.2938 0.6108 0.086 Uiso 1 1 calc R . . . .
C35 C -0.0440(3) 0.35056(16) 0.8163(3) 0.0449(11) Uani 0.568(4) 1 d . . P B 1
C40 C -0.1785(3) 0.3453(2) 0.8087(3) 0.0505(10) Uani 0.568(4) 1 d G . P B 1
H40 H -0.2227 0.4127 0.8240 0.061 Uiso 0.568(4) 1 calc R . P B 1
C39 C -0.24856(19) 0.2414(3) 0.7787(3) 0.0564(12) Uani 0.568(4) 1 d G . P B 1
H39 H -0.3405 0.2378 0.7735 0.068 Uiso 0.568(4) 1 calc R . P B 1
C38 C -0.1840(2) 0.1428(2) 0.7562(3) 0.0526(12) Uani 0.568(4) 1 d G . P B 1
H38 H -0.2319 0.0717 0.7357 0.063 Uiso 0.568(4) 1 calc R . P B 1
C37 C -0.0494(2) 0.14803(16) 0.7638(3) 0.0613(10) Uani 0.568(4) 1 d G . P B 1
H37 H -0.0053 0.0806 0.7485 0.074 Uiso 0.568(4) 1 calc R . P B 1
C36 C 0.02061(18) 0.25193(18) 0.7938(3) 0.0580(9) Uani 0.568(4) 1 d G . P B 1
H36 H 0.1126 0.2555 0.7990 0.070 Uiso 0.568(4) 1 calc R . P B 1
C34 C 0.0328(2) 0.47012(16) 0.8633(2) 0.0647(5) Uani 1 1 d . . . . .
H34A H -0.0289 0.5286 0.8546 0.078 Uiso 0.568(4) 1 calc R . P B 1
H34B H 0.0751 0.4865 0.9459 0.078 Uiso 0.568(4) 1 calc R . P B 1
H34C H -0.0326 0.5231 0.8451 0.078 Uiso 0.432(4) 1 calc R . P B 2
H34D H 0.0761 0.5013 0.9459 0.078 Uiso 0.432(4) 1 calc R . P B 2
C15 C 0.2538(3) 0.95307(17) 0.7802(2) 0.0798(7) Uani 1 1 d . . . . .
H15 H 0.1611 0.9382 0.7533 0.096 Uiso 1 1 calc R . . . .
C23 C 0.3290(3) 0.11192(17) 0.5184(2) 0.0795(7) Uani 1 1 d . . . . .
H23 H 0.3948 0.0657 0.4927 0.095 Uiso 1 1 calc R . . . .
C24 C 0.2092(3) 0.06339(17) 0.5129(2) 0.0826(7) Uani 1 1 d . . . . .
H24 H 0.1925 -0.0163 0.4869 0.099 Uiso 1 1 calc R . . . .
C25 C 0.1142(3) 0.13130(19) 0.5454(2) 0.0867(8) Uani 1 1 d . . . . .
H25 H 0.0296 0.0983 0.5386 0.104 Uiso 1 1 calc R . . . .
C19 C 0.4664(2) 0.89226(19) 0.8251(3) 0.0885(8) Uani 1 1 d . . . . .
H19 H 0.5229 0.8336 0.8299 0.106 Uiso 1 1 calc R . . . .
C17 C 0.4392(3) 1.08879(19) 0.8587(2) 0.0938(9) Uani 1 1 d . . . . .
H17 H 0.4753 1.1648 0.8858 0.113 Uiso 1 1 calc R . . . .
C18 C 0.5191(3) 1.0028(2) 0.8609(3) 0.1007(9) Uani 1 1 d . . . . .
H18 H 0.6117 1.0189 0.8871 0.121 Uiso 1 1 calc R . . . .
C16 C 0.3091(4) 1.0646(2) 0.8177(3) 0.1049(10) Uani 1 1 d . . . . .
H16 H 0.2534 1.1241 0.8141 0.126 Uiso 1 1 calc R . . . .
C30 C 0.8903(4) 0.8044(4) 0.9311(2) 0.084(2) Uani 0.523(6) 1 d . . P A 1
H30 H 0.9328 0.8327 1.0103 0.101 Uiso 0.523(6) 1 calc R . P A 1
C29 C 0.7909(4) 0.7180(4) 0.8936(3) 0.0624(13) Uani 0.523(6) 1 d G . P A 1
H29 H 0.7654 0.6873 0.9472 0.075 Uiso 0.523(6) 1 calc R . P A 1
C28 C 0.7287(4) 0.6765(3) 0.7778(3) 0.0497(17) Uani 0.523(6) 1 d G . P A 1
C33 C 0.7661(6) 0.7214(5) 0.6994(2) 0.0584(18) Uani 0.523(6) 1 d G . P A 1
H33 H 0.7236 0.6931 0.6202 0.070 Uiso 0.523(6) 1 calc R . P A 1
C32 C 0.8655(5) 0.8078(5) 0.7369(3) 0.081(4) Uani 0.523(6) 1 d G . P A 1
H32 H 0.8910 0.8385 0.6833 0.097 Uiso 0.523(6) 1 calc R . P A 1
C31 C 0.9277(4) 0.8493(4) 0.8527(4) 0.0743(17) Uani 0.523(6) 1 d G . P A 1
H31 H 0.9957 0.9083 0.8783 0.089 Uiso 0.523(6) 1 calc R . P A 1
C40A C -0.1611(5) 0.3378(4) 0.7679(4) 0.0530(14) Uani 0.432(4) 1 d . . P B 2
H40A H -0.1973 0.3925 0.7330 0.064 Uiso 0.432(4) 1 calc R . P B 2
C39A C -0.2289(4) 0.2332(5) 0.7395(3) 0.0618(16) Uani 0.432(4) 1 d G . P B 2
H39A H -0.3113 0.2163 0.6852 0.074 Uiso 0.432(4) 1 calc R . P B 2
C38A C -0.1760(4) 0.1532(4) 0.7905(4) 0.074(2) Uani 0.432(4) 1 d G . P B 2
H38A H -0.2223 0.0817 0.7711 0.089 Uiso 0.432(4) 1 calc R . P B 2
C37A C -0.0553(4) 0.1780(3) 0.8699(4) 0.0861(19) Uani 0.432(4) 1 d G . P B 2
H37A H -0.0191 0.1234 0.9048 0.103 Uiso 0.432(4) 1 calc R . P B 2
C36A C 0.0124(3) 0.2826(3) 0.8984(4) 0.0761(17) Uani 0.432(4) 1 d G . P B 2
H36A H 0.0949 0.2996 0.9526 0.091 Uiso 0.432(4) 1 calc R . P B 2
C35A C -0.0405(4) 0.3626(3) 0.8473(4) 0.0486(16) Uani 0.432(4) 1 d G . P B 2
C31A C 0.8892(4) 0.8884(4) 0.8414(4) 0.080(2) Uani 0.477(6) 1 d . . P A 2
H31A H 0.9458 0.9548 0.8612 0.096 Uiso 0.477(6) 1 calc R . P A 2
C30A C 0.8162(5) 0.8744(4) 0.9167(3) 0.0809(19) Uani 0.477(6) 1 d G . P A 2
H30A H 0.8228 0.9312 0.9881 0.097 Uiso 0.477(6) 1 calc R . P A 2
C29A C 0.7335(4) 0.7773(4) 0.8877(3) 0.0646(15) Uani 0.477(6) 1 d G . P A 2
H29A H 0.6836 0.7677 0.9392 0.078 Uiso 0.477(6) 1 calc R . P A 2
C28A C 0.7238(4) 0.6943(3) 0.7833(3) 0.054(2) Uani 0.477(6) 1 d G . P A 2
C33A C 0.7968(6) 0.7083(5) 0.7080(3) 0.0486(15) Uani 0.477(6) 1 d G . P A 2
H33A H 0.7902 0.6516 0.6367 0.058 Uiso 0.477(6) 1 calc R . P A 2
C32A C 0.8795(5) 0.8054(5) 0.7370(4) 0.070(4) Uani 0.477(6) 1 d G . P A 2
H32A H 0.9294 0.8150 0.6855 0.084 Uiso 0.477(6) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C13 1.222(2) . ?
O1 C4 1.227(2) . ?
N2 C13 1.369(2) . ?
N2 C10 1.461(2) . ?
N2 C27 1.478(2) . ?
N1 C5 1.400(2) . ?
N1 C4 1.371(2) . ?
N1 C34 1.468(2) . ?
C1 C5 1.330(3) . ?
C1 C2 1.503(2) . ?
C1 C6 1.491(2) . ?
C13 C7 1.536(3) . ?
C9 C8 1.532(2) . ?
C9 C10 1.513(2) . ?
C9 C20 1.323(3) . ?
C8 H8 1.0000 . ?
C8 C7 1.550(3) . ?
C8 C14 1.534(2) . ?
C5 H5 0.9500 . ?
C2 H2 1.0000 . ?
C2 C21 1.533(2) . ?
C2 C3 1.554(2) . ?
C10 H10 1.0000 . ?
C10 C3 1.6161(19) . ?
C7 C6 1.575(2) . ?
C7 C12 1.535(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C3 1.523(2) . ?
C21 C22 1.384(3) . ?
C21 C26 1.386(3) . ?
C4 C3 1.526(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28 1.454(4) . ?
C27 C28A 1.579(4) . ?
C14 C15 1.361(3) . ?
C14 C19 1.394(3) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(3) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C35 C34 1.571(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35A 1.479(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(4) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(4) . ?
C17 C16 1.341(4) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C39A 1.3900 . ?
C40A C35A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C35A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C31A C32A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?

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
C13 N2 C10 123.36(14) . . ?
C13 N2 C27 116.94(14) . . ?
C10 N2 C27 118.78(13) . . ?
C5 N1 C34 120.11(16) . . ?
C4 N1 C5 119.28(14) . . ?
C4 N1 C34 118.86(16) . . ?
C5 C1 C2 117.83(15) . . ?
C5 C1 C6 121.40(17) . . ?
C6 C1 C2 118.55(16) . . ?
O2 C13 N2 120.53(16) . . ?
O2 C13 C7 121.40(15) . . ?
N2 C13 C7 118.02(14) . . ?
C10 C9 C8 119.16(14) . . ?
C20 C9 C8 120.86(17) . . ?
C20 C9 C10 119.84(17) . . ?
C9 C8 H8 106.8 . . ?
C9 C8 C7 113.03(14) . . ?
C9 C8 C14 110.51(14) . . ?
C7 C8 H8 106.8 . . ?
C14 C8 H8 106.8 . . ?
C14 C8 C7 112.52(14) . . ?
N1 C5 H5 119.2 . . ?
C1 C5 N1 121.57(16) . . ?
C1 C5 H5 119.2 . . ?
C1 C2 H2 107.1 . . ?
C1 C2 C21 115.82(13) . . ?
C1 C2 C3 105.04(13) . . ?
C21 C2 H2 107.1 . . ?
C21 C2 C3 114.12(13) . . ?
C3 C2 H2 107.1 . . ?
N2 C10 C9 110.24(13) . . ?
N2 C10 H10 105.7 . . ?
N2 C10 C3 111.41(12) . . ?
C9 C10 H10 105.7 . . ?
C9 C10 C3 117.15(12) . . ?
C3 C10 H10 105.7 . . ?
C13 C7 C8 110.16(13) . . ?
C13 C7 C6 110.95(14) . . ?
C8 C7 C6 110.62(14) . . ?
C12 C7 C13 107.92(15) . . ?
C12 C7 C8 111.51(15) . . ?
C12 C7 C6 105.57(13) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
C22 C21 C2 118.85(16) . . ?
C22 C21 C26 117.87(17) . . ?
C26 C21 C2 123.27(18) . . ?
O1 C4 N1 121.41(16) . . ?
O1 C4 C3 122.01(15) . . ?
N1 C4 C3 116.55(14) . . ?
C1 C6 C7 112.50(13) . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C27 H27A 108.1 . . ?
N2 C27 H27B 108.1 . . ?
N2 C27 H27C 109.6 . . ?
N2 C27 H27D 109.6 . . ?
N2 C27 C28A 110.1(2) . . ?
H27A C27 H27B 107.3 . . ?
H27C C27 H27D 108.2 . . ?
C28 C27 N2 116.9(2) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C28A C27 H27C 109.6 . . ?
C28A C27 H27D 109.6 . . ?
C2 C3 C10 108.29(12) . . ?
C11 C3 C2 112.27(14) . . ?
C11 C3 C10 109.79(12) . . ?
C11 C3 C4 107.32(13) . . ?
C4 C3 C2 109.73(12) . . ?
C4 C3 C10 109.41(13) . . ?
C15 C14 C8 120.69(18) . . ?
C15 C14 C19 117.42(19) . . ?
C19 C14 C8 121.88(18) . . ?
C9 C20 H20A 120.0 . . ?
C9 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C40 C35 C36 120.0 . . ?
C40 C35 C34 117.83(19) . . ?
C36 C35 C34 121.84(19) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
N1 C34 C35 109.10(18) . . ?
N1 C34 H34A 109.9 . . ?
N1 C34 H34B 109.9 . . ?
N1 C34 H34C 107.3 . . ?
N1 C34 H34D 107.3 . . ?
N1 C34 C35A 119.9(2) . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
H34C C34 H34D 106.9 . . ?
C35A C34 H34C 107.3 . . ?
C35A C34 H34D 107.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C27 116.6(3) . . ?
C33 C28 C27 123.3(3) . . ?
C33 C28 C29 120.0 . . ?
C28 C33 H33 120.0 . . ?
C28 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C40A C35A C34 116.9(3) . . ?
C36A C35A C34 122.7(3) . . ?
C36A C35A C40A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A C27 121.8(3) . . ?
C33A C28A C27 118.1(3) . . ?
C33A C28A C29A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C28A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?

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
O2 C13 C7 C8 -146.08(14) . . . . ?
O2 C13 C7 C6 91.08(17) . . . . ?
O2 C13 C7 C12 -24.1(2) . . . . ?
O1 C4 C3 C2 146.92(15) . . . . ?
O1 C4 C3 C10 -94.40(17) . . . . ?
O1 C4 C3 C11 24.7(2) . . . . ?
N2 C13 C7 C8 31.48(18) . . . . ?
N2 C13 C7 C6 -91.36(16) . . . . ?
N2 C13 C7 C12 153.43(14) . . . . ?
N2 C10 C3 C2 -47.27(17) . . . . ?
N2 C10 C3 C11 75.63(16) . . . . ?
N2 C10 C3 C4 -166.84(12) . . . . ?
N2 C27 C28 C29 97.3(4) . . . . ?
N2 C27 C28 C33 -84.3(3) . . . . ?
N2 C27 C28A C29A 63.4(4) . . . . ?
N2 C27 C28A C33A -114.8(3) . . . . ?
N1 C4 C3 C2 -31.25(18) . . . . ?
N1 C4 C3 C10 87.42(15) . . . . ?
N1 C4 C3 C11 -153.50(14) . . . . ?
N1 C34 C35A C40A -94.6(3) . . . . ?
N1 C34 C35A C36A 78.4(3) . . . . ?
C1 C2 C21 C22 150.52(16) . . . . ?
C1 C2 C21 C26 -28.3(2) . . . . ?
C1 C2 C3 C10 -61.98(15) . . . . ?
C1 C2 C3 C11 176.65(12) . . . . ?
C1 C2 C3 C4 57.39(15) . . . . ?
C13 N2 C10 C9 -43.50(18) . . . . ?
C13 N2 C10 C3 88.33(17) . . . . ?
C13 N2 C27 C28 77.3(3) . . . . ?
C13 N2 C27 C28A 78.6(2) . . . . ?
C13 C7 C6 C1 67.4(2) . . . . ?
C9 C8 C7 C13 -46.79(17) . . . . ?
C9 C8 C7 C6 76.24(17) . . . . ?
C9 C8 C7 C12 -166.60(14) . . . . ?
C9 C8 C14 C15 -127.4(2) . . . . ?
C9 C8 C14 C19 51.3(3) . . . . ?
C9 C10 C3 C2 80.95(17) . . . . ?
C9 C10 C3 C11 -156.16(14) . . . . ?
C9 C10 C3 C4 -38.62(18) . . . . ?
C8 C9 C10 N2 23.01(18) . . . . ?
C8 C9 C10 C3 -105.77(15) . . . . ?
C8 C7 C6 C1 -55.2(2) . . . . ?
C8 C14 C15 C16 -179.6(2) . . . . ?
C8 C14 C19 C18 179.1(2) . . . . ?
C5 N1 C4 O1 169.97(15) . . . . ?
C5 N1 C4 C3 -11.8(2) . . . . ?
C5 N1 C34 C35 95.7(2) . . . . ?
C5 N1 C34 C35A 104.5(3) . . . . ?
C5 C1 C2 C21 80.40(18) . . . . ?
C5 C1 C2 C3 -46.48(17) . . . . ?
C5 C1 C6 C7 90.5(2) . . . . ?
C2 C1 C5 N1 5.1(2) . . . . ?
C2 C1 C6 C7 -72.2(2) . . . . ?
C2 C21 C22 C23 178.66(18) . . . . ?
C2 C21 C26 C25 -178.66(19) . . . . ?
C10 N2 C13 O2 -166.99(14) . . . . ?
C10 N2 C13 C7 15.4(2) . . . . ?
C10 N2 C27 C28 -113.4(2) . . . . ?
C10 N2 C27 C28A -112.1(2) . . . . ?
C10 C9 C8 C7 20.04(19) . . . . ?
C10 C9 C8 C14 -107.07(16) . . . . ?
C7 C8 C14 C15 105.2(2) . . . . ?
C7 C8 C14 C19 -76.1(2) . . . . ?
C21 C2 C3 C10 170.11(14) . . . . ?
C21 C2 C3 C11 48.74(19) . . . . ?
C21 C2 C3 C4 -70.52(18) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C26 C25 C24 0.1(4) . . . . ?
C4 N1 C5 C1 27.8(2) . . . . ?
C4 N1 C34 C35 -99.4(2) . . . . ?
C4 N1 C34 C35A -90.7(3) . . . . ?
C6 C1 C5 N1 -157.73(14) . . . . ?
C6 C1 C2 C21 -116.27(16) . . . . ?
C6 C1 C2 C3 116.86(14) . . . . ?
C27 N2 C13 O2 1.8(2) . . . . ?
C27 N2 C13 C7 -175.76(13) . . . . ?
C27 N2 C10 C9 147.88(14) . . . . ?
C27 N2 C10 C3 -80.29(16) . . . . ?
C27 C28 C33 C32 -178.3(4) . . . . ?
C27 C28A C33A C32A 178.3(4) . . . . ?
C3 C2 C21 C22 -87.3(2) . . . . ?
C3 C2 C21 C26 93.9(2) . . . . ?
C14 C8 C7 C13 79.25(17) . . . . ?
C14 C8 C7 C6 -157.72(15) . . . . ?
C14 C8 C7 C12 -40.6(2) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C14 C19 C18 C17 2.5(5) . . . . ?
C20 C9 C8 C7 -164.29(15) . . . . ?
C20 C9 C8 C14 68.6(2) . . . . ?
C20 C9 C10 N2 -152.71(15) . . . . ?
C20 C9 C10 C3 78.51(19) . . . . ?
C12 C7 C6 C1 -175.97(17) . . . . ?
C22 C21 C26 C25 2.5(3) . . . . ?
C22 C23 C24 C25 2.8(4) . . . . ?
C26 C21 C22 C23 -2.5(3) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C40 C35 C34 N1 -141.88(19) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C35 C34 N1 44.7(3) . . . . ?
C34 N1 C5 C1 -167.49(15) . . . . ?
C34 N1 C4 O1 5.0(2) . . . . ?
C34 N1 C4 C3 -176.78(14) . . . . ?
C34 C35 C40 C39 -173.5(3) . . . . ?
C34 C35 C36 C37 173.3(3) . . . . ?
C15 C14 C19 C18 -2.1(4) . . . . ?
C23 C24 C25 C26 -2.8(4) . . . . ?
C19 C14 C15 C16 1.6(4) . . . . ?
C18 C17 C16 C15 1.7(5) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C30 C29 C28 C27 178.4(4) . . . . ?
C30 C29 C28 C33 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C39A C40A C35A C34 173.2(4) . . . . ?
C39A C40A C35A C36A 0.0 . . . . ?
C39A C38A C37A C36A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C37A C36A C35A C34 -172.7(4) . . . . ?
C37A C36A C35A C40A 0.0 . . . . ?
C35A C40A C39A C38A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C30A C29A C28A C27 -178.2(4) . . . . ?
C30A C29A C28A C33A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C28A C33A C32A C31A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_as495_f13_rd_0m
_database_code_depnum_ccdc_archive 'CCDC 2120965'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli Studi di Parma
Italy
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 Cl N O'
_chemical_formula_sum            'C19 H16 Cl N O'
_chemical_formula_weight         309.78
_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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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                   5.8886(5)
_cell_length_b                   10.0297(9)
_cell_length_c                   13.4799(11)
_cell_angle_alpha                102.666(7)
_cell_angle_beta                 94.860(7)
_cell_angle_gamma                105.758(7)
_cell_volume                     738.69(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2476
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.203
_cell_measurement_theta_min      3.401
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1239 before and 0.0801 after correction. The Ratio of minimum to maximum transmission is 0.7627. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8836
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.044
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 PhotonII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microfocus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1907
_reflns_number_total             2763
_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 > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+0.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5(0.044) H2(0.047) H12(0.051) H6(0.045) H19(0.046) H15(0.048)
 H17A(0.053) H17B(0.053) H13(0.052) H3(0.046) H7(0.048) H8(0.045) H14(0.052)
 H16(0.047) H10A(0.052) H10B(0.052)
 Fixed X: H5(0.8916) H2(0.069) H12(0.3577) H6(0.6377) H19(1.163) H15(0.6347)
 H17A(0.9868) H17B(1.073) H13(0.4283) H3(0.3231) H7(0.9649) H8(0.5812)
 H14(0.7261) H16(0.5644) H10A(0.577) H10B(0.4901)
 Fixed Y: H5(0.1749) H2(-0.0192) H12(0.2051) H6(0.0847) H19(0.3753)
 H15(0.6714) H17A(0.3757) H17B(0.5412) H13(0.2758) H3(0.0773) H7(0.2064)
 H8(0.2366) H14(0.5017) H16(0.6032) H10A(0.4198) H10B(0.2544)
 Fixed Z: H5(0.8063) H2(0.6902) H12(0.1667) H6(0.9158) H19(0.3216) H15(0.167)
 H17A(0.1003) H17B(0.1634) H13(0.0152) H3(0.5831) H7(0.637) H8(0.5154)
 H14(0.0312) H16(0.3203) H10A(0.4187) H10B(0.3544)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl1 Cl 0.14232(17) -0.03587(11) 0.89541(7) 0.0441(3) Uani 1 1 d . . . . .
O1 O 1.1340(5) 0.2825(4) 0.4886(2) 0.0489(8) Uani 1 1 d . . . . .
N1 N 0.8544(5) 0.3366(4) 0.3915(2) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.6345(6) 0.1370(4) 0.6832(3) 0.0359(8) Uani 1 1 d . . . . .
C5 C 0.7247(6) 0.1371(4) 0.7829(3) 0.0369(8) Uani 1 1 d . . . . .
H5 H 0.8916 0.1749 0.8063 0.044 Uiso 1 1 calc R . . . .
C1 C 0.3319(6) 0.0264(4) 0.8128(3) 0.0353(8) Uani 1 1 d . . . . .
C2 C 0.2355(7) 0.0218(4) 0.7138(3) 0.0393(9) Uani 1 1 d . . . . .
H2 H 0.0690 -0.0192 0.6902 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6243(7) 0.3955(4) 0.2621(3) 0.0392(9) Uani 1 1 d . . . . .
C12 C 0.4729(7) 0.2919(4) 0.1659(3) 0.0421(9) Uani 1 1 d . . . . .
H12 H 0.3577 0.2051 0.1667 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8830(7) 0.4076(4) 0.2435(3) 0.0380(9) Uani 1 1 d . . . . .
C6 C 0.5749(6) 0.0830(4) 0.8481(3) 0.0379(8) Uani 1 1 d . . . . .
H6 H 0.6377 0.0847 0.9158 0.045 Uiso 1 1 calc R . . . .
C19 C 1.0006(6) 0.3741(4) 0.3180(3) 0.0385(9) Uani 1 1 d . . . . .
H19 H 1.1630 0.3753 0.3216 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6437(7) 0.5822(4) 0.1775(3) 0.0402(9) Uani 1 1 d . . . . .
H15 H 0.6347 0.6714 0.1670 0.048 Uiso 1 1 calc R . . . .
C17 C 0.9401(7) 0.4509(5) 0.1474(3) 0.0438(10) Uani 1 1 d . . . . .
H17A H 0.9868 0.3757 0.1003 0.053 Uiso 1 1 calc R . . . .
H17B H 1.0730 0.5412 0.1634 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5130(7) 0.3310(5) 0.0810(3) 0.0437(9) Uani 1 1 d . . . . .
H13 H 0.4283 0.2758 0.0152 0.052 Uiso 1 1 calc R . . . .
C3 C 0.3876(7) 0.0783(4) 0.6504(3) 0.0385(9) Uani 1 1 d . . . . .
H3 H 0.3231 0.0773 0.5831 0.046 Uiso 1 1 calc R . . . .
C9 C 0.9283(6) 0.2871(4) 0.4715(3) 0.0381(9) Uani 1 1 d . . . . .
C7 C 0.8008(7) 0.1965(4) 0.6182(3) 0.0403(9) Uani 1 1 d . . . . .
H7 H 0.9649 0.2064 0.6370 0.048 Uiso 1 1 calc R . . . .
C8 C 0.7412(7) 0.2382(4) 0.5345(3) 0.0374(8) Uani 1 1 d . . . . .
H8 H 0.5812 0.2366 0.5154 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7060(7) 0.4719(5) 0.0968(3) 0.0432(9) Uani 1 1 d . . . . .
H14 H 0.7261 0.5017 0.0312 0.052 Uiso 1 1 calc R . . . .
C16 C 0.6032(6) 0.5439(4) 0.2631(3) 0.0393(9) Uani 1 1 d . . . . .
H16 H 0.5644 0.6032 0.3203 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6132(7) 0.3479(5) 0.3644(3) 0.0435(10) Uani 1 1 d . . . . .
H10A H 0.5770 0.4198 0.4187 0.052 Uiso 1 1 calc R . . . .
H10B H 0.4901 0.2544 0.3544 0.052 Uiso 1 1 calc R . . . .


_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
Cl1 C1 1.736(4) . ?
O1 C9 1.229(4) . ?
N1 C19 1.413(4) . ?
N1 C9 1.368(5) . ?
N1 C10 1.477(4) . ?
C4 C5 1.402(5) . ?
C4 C3 1.403(5) . ?
C4 C7 1.463(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.386(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C11 C12 1.506(6) . ?
C11 C18 1.541(5) . ?
C11 C16 1.524(6) . ?
C11 C10 1.556(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.308(6) . ?
C18 C19 1.325(5) . ?
C18 C17 1.492(5) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.517(6) . ?
C15 C16 1.315(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C14 1.571(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.512(6) . ?
C3 H3 0.9500 . ?
C9 C8 1.491(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.338(5) . ?
C8 H8 0.9500 . ?
C14 H14 1.0000 . ?
C16 H16 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
C19 N1 C10 110.7(3) . . ?
C9 N1 C19 122.9(3) . . ?
C9 N1 C10 126.3(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C7 118.9(3) . . ?
C3 C4 C7 123.1(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C2 C1 Cl1 119.2(3) . . ?
C6 C1 Cl1 119.1(3) . . ?
C6 C1 C2 121.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C12 C11 C18 104.3(3) . . ?
C12 C11 C16 108.1(3) . . ?
C12 C11 C10 117.8(4) . . ?
C18 C11 C10 103.1(3) . . ?
C16 C11 C18 103.5(3) . . ?
C16 C11 C10 117.9(3) . . ?
C11 C12 H12 122.7 . . ?
C13 C12 C11 114.5(4) . . ?
C13 C12 H12 122.7 . . ?
C19 C18 C11 110.6(3) . . ?
C19 C18 C17 135.5(3) . . ?
C17 C18 C11 113.9(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 H6 120.6 . . ?
N1 C19 H19 124.2 . . ?
C18 C19 N1 111.6(3) . . ?
C18 C19 H19 124.2 . . ?
C14 C15 H15 122.9 . . ?
C16 C15 H15 122.9 . . ?
C16 C15 C14 114.2(4) . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C18 C17 C14 106.0(3) . . ?
H17A C17 H17B 108.7 . . ?
C14 C17 H17A 110.5 . . ?
C14 C17 H17B 110.5 . . ?
C12 C13 H13 122.9 . . ?
C12 C13 C14 114.1(4) . . ?
C14 C13 H13 122.9 . . ?
C4 C3 H3 119.2 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
O1 C9 N1 121.7(3) . . ?
O1 C9 C8 123.1(3) . . ?
N1 C9 C8 115.2(3) . . ?
C4 C7 H7 117.3 . . ?
C8 C7 C4 125.5(4) . . ?
C8 C7 H7 117.3 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C15 C14 C17 105.9(3) . . ?
C15 C14 H14 112.3 . . ?
C17 C14 H14 112.3 . . ?
C13 C14 C15 107.5(3) . . ?
C13 C14 C17 106.1(3) . . ?
C13 C14 H14 112.3 . . ?
C11 C16 H16 123.1 . . ?
C15 C16 C11 113.8(3) . . ?
C15 C16 H16 123.1 . . ?
N1 C10 C11 104.0(3) . . ?
N1 C10 H10A 111.0 . . ?
N1 C10 H10B 111.0 . . ?
C11 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?

_olex2_exptl_crystal_mounting_method CryoLoop
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_as295long_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2110025'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli studi di Parma
Italy
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 N2 O2'
_chemical_formula_sum            'C38 H34 N2 O2'
_chemical_formula_weight         550.67
_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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   19.6653(2)
_cell_length_b                   10.33692(10)
_cell_length_c                   28.5425(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5802.10(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1011 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8219. The λ/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    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            97589
_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         70.241
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 PhotonII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microfocus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4699
_reflns_number_total             5527
_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 > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+1.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C11A \\sim C11: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3. Others
 Sof(H71C)=Sof(H71D)=Sof(C51A)=Sof(H51A)=Sof(C61A)=Sof(H61A)=Sof(C11A)=
 Sof(C21A)=Sof(H21A)=Sof(C31A)=Sof(H31A)=Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(H71A)=Sof(H71B)=Sof(C61)=Sof(H61)=Sof(C11)=Sof(C21)=Sof(H21)=Sof(C31)=
 Sof(H31)=Sof(C41)=Sof(H41)=Sof(C51)=Sof(H51)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C121(H121), C112(H112), C102(H102), C92(H92), C132(H132)
4.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C71(H71C,H71D), C122(H12A,H12B), C72(H72A,H72B), C151(H15A,
 H15B), C111(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C192(H192), C182(H182), C172(H172), C61(H61), C21(H21), C31(H31), C41(H41),
 C51(H51), C162(H162), C152(H152), C62(H62), C52(H52), C42(H42), C32(H32),
 C22(H22), C161(H161), C171(H171), C181(H181), C191(H191), C51A(H51A),
 C61A(H61A), C21A(H21A), C31A(H31A), C41A(H41A)
4.d Fitted hexagon refined as free rotating group:
 C61(C11,C21,C31,C41,C51), C51A(C61A,C11A,C21A,C31A,C41A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O12 O 0.62376(5) 0.62392(9) 0.74403(4) 0.0524(3) Uani 1 1 d . . . . .
O11 O 0.64352(5) 0.08040(9) 0.67805(3) 0.0477(2) Uani 1 1 d . . . . .
N11 N 0.73787(6) 0.20424(11) 0.66085(4) 0.0455(3) Uani 1 1 d . . . . .
N12 N 0.61048(5) 0.43794(9) 0.78640(4) 0.0328(2) Uani 1 1 d . . . . .
C71 C 0.74900(9) 0.16188(16) 0.61297(5) 0.0547(4) Uani 1 1 d . . . . .
H71A H 0.7195 0.0878 0.6061 0.066 Uiso 0.41(3) 1 calc R . P A 1
H71B H 0.7963 0.1342 0.6092 0.066 Uiso 0.41(3) 1 calc R . P A 1
H71C H 0.7181 0.0901 0.6061 0.066 Uiso 0.59(3) 1 calc R . P A 2
H71D H 0.7956 0.1294 0.6101 0.066 Uiso 0.59(3) 1 calc R . P A 2
C81 C 0.68700(7) 0.16077(12) 0.68879(4) 0.0364(3) Uani 1 1 d . . . . .
C91 C 0.69638(6) 0.22750(11) 0.73428(4) 0.0305(3) Uani 1 1 d . . . . .
C121 C 0.65509(6) 0.20918(11) 0.77782(4) 0.0308(3) Uani 1 1 d . . . . .
H121 H 0.6378 0.1193 0.7777 0.037 Uiso 1 1 calc R . . . .
C112 C 0.59247(6) 0.30150(11) 0.77950(4) 0.0305(3) Uani 1 1 d . . . . .
H112 H 0.5606 0.2732 0.8043 0.037 Uiso 1 1 calc R . . . .
C102 C 0.55589(6) 0.30505(12) 0.73235(4) 0.0324(3) Uani 1 1 d . . . . .
H102 H 0.5610 0.2244 0.7140 0.039 Uiso 1 1 calc R . . . .
C92 C 0.58299(6) 0.42625(12) 0.70684(4) 0.0337(3) Uani 1 1 d . . . . .
H92 H 0.6151 0.4106 0.6808 0.040 Uiso 1 1 calc R . . . .
C132 C 0.50907(6) 0.46508(13) 0.69268(5) 0.0382(3) Uani 1 1 d . . . . .
H132 H 0.4980 0.5551 0.7018 0.046 Uiso 1 1 calc R . . . .
C142 C 0.49215(6) 0.43801(13) 0.64219(5) 0.0392(3) Uani 1 1 d . . . . .
C192 C 0.48056(8) 0.53917(15) 0.61110(5) 0.0509(4) Uani 1 1 d . . . . .
H192 H 0.4847 0.6250 0.6216 0.061 Uiso 1 1 calc R . . . .
C182 C 0.46301(10) 0.51563(19) 0.56497(6) 0.0642(5) Uani 1 1 d . . . . .
H182 H 0.4544 0.5853 0.5447 0.077 Uiso 1 1 calc R . . . .
C172 C 0.45809(9) 0.39086(19) 0.54868(6) 0.0610(4) Uani 1 1 d . . . . .
H172 H 0.4458 0.3751 0.5174 0.073 Uiso 1 1 calc R . . . .
C61 C 0.6725(5) 0.3326(15) 0.5698(5) 0.051(2) Uani 0.41(3) 1 d . . P A 1
H61 H 0.6326 0.3064 0.5852 0.061 Uiso 0.41(3) 1 calc R . P A 1
C11 C 0.7337(6) 0.2705(13) 0.5792(5) 0.0448(14) Uani 0.41(3) 1 d G U P A 1
C21 C 0.7928(5) 0.3092(15) 0.5564(5) 0.065(3) Uani 0.41(3) 1 d G . P A 1
H21 H 0.8342 0.2672 0.5628 0.078 Uiso 0.41(3) 1 calc R . P A 1
C31 C 0.7907(9) 0.4099(14) 0.5242(4) 0.065(3) Uani 0.41(3) 1 d G . P A 1
H31 H 0.8306 0.4361 0.5088 0.078 Uiso 0.41(3) 1 calc R . P A 1
C41 C 0.7295(12) 0.4719(10) 0.5148(3) 0.062(3) Uani 0.41(3) 1 d G . P A 1
H41 H 0.7280 0.5401 0.4930 0.074 Uiso 0.41(3) 1 calc R . P A 1
C51 C 0.6704(8) 0.4333(12) 0.5376(5) 0.060(3) Uani 0.41(3) 1 d G . P A 1
H51 H 0.6290 0.4752 0.5312 0.072 Uiso 0.41(3) 1 calc R . P A 1
C82 C 0.60883(6) 0.50922(12) 0.74646(5) 0.0354(3) Uani 1 1 d . . . . .
C122 C 0.48360(6) 0.36475(13) 0.72939(5) 0.0391(3) Uani 1 1 d . . . . .
H12A H 0.4683 0.4040 0.7588 0.047 Uiso 1 1 calc R . . . .
H12B H 0.4493 0.3050 0.7171 0.047 Uiso 1 1 calc R . . . .
C162 C 0.47125(8) 0.28944(17) 0.57837(5) 0.0541(4) Uani 1 1 d . . . . .
H162 H 0.4691 0.2040 0.5672 0.065 Uiso 1 1 calc R . . . .
C152 C 0.48776(8) 0.31331(14) 0.62476(5) 0.0472(3) Uani 1 1 d . . . . .
H152 H 0.4962 0.2431 0.6449 0.057 Uiso 1 1 calc R . . . .
C72 C 0.62561(7) 0.49806(13) 0.83164(5) 0.0398(3) Uani 1 1 d . . . . .
H72A H 0.6250 0.5923 0.8278 0.048 Uiso 1 1 calc R . . . .
H72B H 0.6717 0.4732 0.8412 0.048 Uiso 1 1 calc R . . . .
C12 C 0.57666(7) 0.46140(12) 0.87012(5) 0.0383(3) Uani 1 1 d . . . . .
C62 C 0.50675(7) 0.47052(13) 0.86402(5) 0.0421(3) Uani 1 1 d . . . . .
H62 H 0.4893 0.4972 0.8349 0.050 Uiso 1 1 calc R . . . .
C52 C 0.46243(8) 0.44097(16) 0.90012(6) 0.0535(4) Uani 1 1 d . . . . .
H52 H 0.4152 0.4477 0.8955 0.064 Uiso 1 1 calc R . . . .
C42 C 0.48748(10) 0.40172(18) 0.94294(6) 0.0614(4) Uani 1 1 d . . . . .
H42 H 0.4574 0.3817 0.9675 0.074 Uiso 1 1 calc R . . . .
C32 C 0.55666(10) 0.39194(17) 0.94963(6) 0.0617(4) Uani 1 1 d . . . . .
H32 H 0.5738 0.3653 0.9788 0.074 Uiso 1 1 calc R . . . .
C22 C 0.60101(8) 0.42134(14) 0.91337(5) 0.0495(4) Uani 1 1 d . . . . .
H22 H 0.6481 0.4140 0.9182 0.059 Uiso 1 1 calc R . . . .
C131 C 0.70158(6) 0.22378(11) 0.81996(4) 0.0325(3) Uani 1 1 d . . . . .
C161 C 0.68599(7) 0.15965(13) 0.86135(5) 0.0419(3) Uani 1 1 d . . . . .
H161 H 0.6470 0.1071 0.8627 0.050 Uiso 1 1 calc R . . . .
C171 C 0.72669(9) 0.17171(16) 0.90057(5) 0.0537(4) Uani 1 1 d . . . . .
H171 H 0.7153 0.1278 0.9283 0.064 Uiso 1 1 calc R . . . .
C181 C 0.78395(8) 0.24830(16) 0.89882(5) 0.0520(4) Uani 1 1 d . . . . .
H181 H 0.8116 0.2573 0.9255 0.062 Uiso 1 1 calc R . . . .
C191 C 0.80057(7) 0.31178(13) 0.85787(5) 0.0433(3) Uani 1 1 d . . . . .
H191 H 0.8399 0.3634 0.8569 0.052 Uiso 1 1 calc R . . . .
C141 C 0.76020(6) 0.30079(12) 0.81802(4) 0.0342(3) Uani 1 1 d . . . . .
C151 C 0.77980(6) 0.37062(12) 0.77346(4) 0.0361(3) Uani 1 1 d . . . . .
H15A H 0.7624 0.4595 0.7744 0.043 Uiso 1 1 calc R . . . .
H15B H 0.8295 0.3745 0.7709 0.043 Uiso 1 1 calc R . . . .
C101 C 0.75136(6) 0.30234(11) 0.73210(4) 0.0328(3) Uani 1 1 d . . . . .
C111 C 0.78164(7) 0.29656(13) 0.68412(5) 0.0415(3) Uani 1 1 d . . . . .
H11A H 0.7801 0.3812 0.6687 0.050 Uiso 1 1 calc R . . . .
H11B H 0.8288 0.2661 0.6851 0.050 Uiso 1 1 calc R . . . .
C51A C 0.6530(4) 0.4098(10) 0.5452(3) 0.0621(16) Uani 0.59(3) 1 d . . P A 2
H51A H 0.6075 0.4377 0.5436 0.075 Uiso 0.59(3) 1 calc R . P A 2
C61A C 0.6708(3) 0.3088(11) 0.5749(3) 0.0588(17) Uani 0.59(3) 1 d G . P A 2
H61A H 0.6375 0.2684 0.5934 0.071 Uiso 0.59(3) 1 calc R . P A 2
C11A C 0.7380(4) 0.2677(9) 0.5773(3) 0.0442(11) Uani 0.59(3) 1 d G U P A 2
C21A C 0.7874(3) 0.3274(9) 0.5500(3) 0.0431(13) Uani 0.59(3) 1 d G . P A 2
H21A H 0.8328 0.2996 0.5516 0.052 Uiso 0.59(3) 1 calc R . P A 2
C31A C 0.7695(5) 0.4284(8) 0.5203(2) 0.0522(17) Uani 0.59(3) 1 d G . P A 2
H31A H 0.8029 0.4688 0.5018 0.063 Uiso 0.59(3) 1 calc R . P A 2
C41A C 0.7023(6) 0.4696(7) 0.5179(2) 0.0576(18) Uani 0.59(3) 1 d G . P A 2
H41A H 0.6903 0.5379 0.4978 0.069 Uiso 0.59(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O12 C82 1.2235(15) . ?
O11 C81 1.2309(16) . ?
N11 C71 1.4516(17) . ?
N11 C81 1.3560(18) . ?
N11 C111 1.4465(18) . ?
N12 C112 1.4675(15) . ?
N12 C82 1.3576(17) . ?
N12 C72 1.4637(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 H71D 0.9800 . ?
C71 C11 1.509(9) . ?
C71 C11A 1.510(6) . ?
C81 C91 1.4817(17) . ?
C91 C121 1.4968(17) . ?
C91 C101 1.3308(17) . ?
C121 H121 0.9900 . ?
C121 C112 1.5586(16) . ?
C121 C131 1.5183(17) . ?
C112 H112 0.9900 . ?
C112 C102 1.5264(17) . ?
C102 H102 0.9900 . ?
C102 C92 1.5440(17) . ?
C102 C122 1.5522(17) . ?
C92 H92 0.9900 . ?
C92 C132 1.5613(17) . ?
C92 C82 1.5075(18) . ?
C132 H132 0.9900 . ?
C132 C142 1.5052(19) . ?
C132 C122 1.5571(18) . ?
C142 C192 1.3902(19) . ?
C142 C152 1.384(2) . ?
C192 H192 0.9400 . ?
C192 C182 1.383(2) . ?
C182 H182 0.9400 . ?
C182 C172 1.374(3) . ?
C172 H172 0.9400 . ?
C172 C162 1.373(2) . ?
C61 H61 0.9400 . ?
C61 C11 1.3900 . ?
C61 C51 1.3900 . ?
C11 C21 1.3900 . ?
C21 H21 0.9400 . ?
C21 C31 1.3900 . ?
C31 H31 0.9400 . ?
C31 C41 1.3900 . ?
C41 H41 0.9400 . ?
C41 C51 1.3900 . ?
C51 H51 0.9400 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C162 H162 0.9400 . ?
C162 C152 1.386(2) . ?
C152 H152 0.9400 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 C12 1.5088(19) . ?
C12 C62 1.3889(19) . ?
C12 C22 1.387(2) . ?
C62 H62 0.9400 . ?
C62 C52 1.384(2) . ?
C52 H52 0.9400 . ?
C52 C42 1.379(2) . ?
C42 H42 0.9400 . ?
C42 C32 1.377(3) . ?
C32 H32 0.9400 . ?
C32 C22 1.387(2) . ?
C22 H22 0.9400 . ?
C131 C161 1.3888(18) . ?
C131 C141 1.4020(18) . ?
C161 H161 0.9400 . ?
C161 C171 1.382(2) . ?
C171 H171 0.9400 . ?
C171 C181 1.377(2) . ?
C181 H181 0.9400 . ?
C181 C191 1.380(2) . ?
C191 H191 0.9400 . ?
C191 C141 1.3919(18) . ?
C141 C151 1.5122(18) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 C101 1.4849(17) . ?
C101 C111 1.4946(18) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C51A H51A 0.9400 . ?
C51A C61A 1.3900 . ?
C51A C41A 1.3900 . ?
C61A H61A 0.9400 . ?
C61A C11A 1.3900 . ?
C11A C21A 1.3900 . ?
C21A H21A 0.9400 . ?
C21A C31A 1.3900 . ?
C31A H31A 0.9400 . ?
C31A C41A 1.3900 . ?
C41A H41A 0.9400 . ?

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
C81 N11 C71 124.39(13) . . ?
C81 N11 C111 112.81(11) . . ?
C111 N11 C71 122.79(12) . . ?
C82 N12 C112 113.78(10) . . ?
C82 N12 C72 121.01(11) . . ?
C72 N12 C112 125.13(10) . . ?
N11 C71 H71A 109.6 . . ?
N11 C71 H71B 109.6 . . ?
N11 C71 H71C 108.9 . . ?
N11 C71 H71D 108.9 . . ?
N11 C71 C11 110.3(7) . . ?
N11 C71 C11A 113.3(5) . . ?
H71A C71 H71B 108.1 . . ?
H71C C71 H71D 107.7 . . ?
C11 C71 H71A 109.6 . . ?
C11 C71 H71B 109.6 . . ?
C11A C71 H71C 108.9 . . ?
C11A C71 H71D 108.9 . . ?
O11 C81 N11 126.14(12) . . ?
O11 C81 C91 128.24(12) . . ?
N11 C81 C91 105.61(11) . . ?
C81 C91 C121 126.95(11) . . ?
C101 C91 C81 109.33(11) . . ?
C101 C91 C121 123.58(11) . . ?
C91 C121 H121 107.6 . . ?
C91 C121 C112 112.13(10) . . ?
C91 C121 C131 108.57(10) . . ?
C112 C121 H121 107.6 . . ?
C131 C121 H121 107.6 . . ?
C131 C121 C112 112.98(10) . . ?
N12 C112 C121 113.70(9) . . ?
N12 C112 H112 109.9 . . ?
N12 C112 C102 102.06(9) . . ?
C121 C112 H112 109.9 . . ?
C102 C112 C121 111.09(10) . . ?
C102 C112 H112 109.9 . . ?
C112 C102 H102 113.5 . . ?
C112 C102 C92 105.82(10) . . ?
C112 C102 C122 119.28(10) . . ?
C92 C102 H102 113.5 . . ?
C92 C102 C122 88.16(9) . . ?
C122 C102 H102 113.5 . . ?
C102 C92 H92 116.2 . . ?
C102 C92 C132 90.53(9) . . ?
C132 C92 H92 116.2 . . ?
C82 C92 C102 102.95(10) . . ?
C82 C92 H92 116.2 . . ?
C82 C92 C132 111.20(10) . . ?
C92 C132 H132 112.2 . . ?
C142 C132 C92 113.95(11) . . ?
C142 C132 H132 112.2 . . ?
C142 C132 C122 116.70(11) . . ?
C122 C132 C92 87.37(9) . . ?
C122 C132 H132 112.2 . . ?
C192 C142 C132 120.49(13) . . ?
C152 C142 C132 122.07(12) . . ?
C152 C142 C192 117.44(13) . . ?
C142 C192 H192 119.5 . . ?
C182 C192 C142 121.08(15) . . ?
C182 C192 H192 119.5 . . ?
C192 C182 H182 119.8 . . ?
C172 C182 C192 120.33(15) . . ?
C172 C182 H182 119.8 . . ?
C182 C172 H172 120.2 . . ?
C162 C172 C182 119.64(15) . . ?
C162 C172 H172 120.2 . . ?
C11 C61 H61 120.0 . . ?
C11 C61 C51 120.0 . . ?
C51 C61 H61 120.0 . . ?
C61 C11 C71 129.7(8) . . ?
C61 C11 C21 120.0 . . ?
C21 C11 C71 110.3(8) . . ?
C11 C21 H21 120.0 . . ?
C31 C21 C11 120.0 . . ?
C31 C21 H21 120.0 . . ?
C21 C31 H31 120.0 . . ?
C21 C31 C41 120.0 . . ?
C41 C31 H31 120.0 . . ?
C31 C41 H41 120.0 . . ?
C51 C41 C31 120.0 . . ?
C51 C41 H41 120.0 . . ?
C61 C51 H51 120.0 . . ?
C41 C51 C61 120.0 . . ?
C41 C51 H51 120.0 . . ?
O12 C82 N12 124.59(13) . . ?
O12 C82 C92 126.14(12) . . ?
N12 C82 C92 109.22(10) . . ?
C102 C122 C132 90.38(9) . . ?
C102 C122 H12A 113.6 . . ?
C102 C122 H12B 113.6 . . ?
C132 C122 H12A 113.6 . . ?
C132 C122 H12B 113.6 . . ?
H12A C122 H12B 110.8 . . ?
C172 C162 H162 120.1 . . ?
C172 C162 C152 119.88(16) . . ?
C152 C162 H162 120.1 . . ?
C142 C152 C162 121.59(14) . . ?
C142 C152 H152 119.2 . . ?
C162 C152 H152 119.2 . . ?
N12 C72 H72A 108.8 . . ?
N12 C72 H72B 108.8 . . ?
N12 C72 C12 113.95(11) . . ?
H72A C72 H72B 107.7 . . ?
C12 C72 H72A 108.8 . . ?
C12 C72 H72B 108.8 . . ?
C62 C12 C72 121.54(12) . . ?
C22 C12 C72 120.17(13) . . ?
C22 C12 C62 118.26(13) . . ?
C12 C62 H62 119.5 . . ?
C52 C62 C12 121.00(14) . . ?
C52 C62 H62 119.5 . . ?
C62 C52 H52 120.0 . . ?
C42 C52 C62 120.00(15) . . ?
C42 C52 H52 120.0 . . ?
C52 C42 H42 120.1 . . ?
C32 C42 C52 119.83(15) . . ?
C32 C42 H42 120.1 . . ?
C42 C32 H32 120.0 . . ?
C42 C32 C22 120.08(15) . . ?
C22 C32 H32 120.0 . . ?
C12 C22 H22 119.6 . . ?
C32 C22 C12 120.82(15) . . ?
C32 C22 H22 119.6 . . ?
C161 C131 C121 119.57(11) . . ?
C161 C131 C141 119.08(12) . . ?
C141 C131 C121 121.35(11) . . ?
C131 C161 H161 119.4 . . ?
C171 C161 C131 121.22(14) . . ?
C171 C161 H161 119.4 . . ?
C161 C171 H171 120.1 . . ?
C181 C171 C161 119.73(14) . . ?
C181 C171 H171 120.1 . . ?
C171 C181 H181 120.1 . . ?
C171 C181 C191 119.84(13) . . ?
C191 C181 H181 120.1 . . ?
C181 C191 H191 119.4 . . ?
C181 C191 C141 121.23(14) . . ?
C141 C191 H191 119.4 . . ?
C131 C141 C151 120.92(11) . . ?
C191 C141 C131 118.88(12) . . ?
C191 C141 C151 120.19(12) . . ?
C141 C151 H15A 109.6 . . ?
C141 C151 H15B 109.6 . . ?
H15A C151 H15B 108.1 . . ?
C101 C151 C141 110.22(10) . . ?
C101 C151 H15A 109.6 . . ?
C101 C151 H15B 109.6 . . ?
C91 C101 C151 123.04(11) . . ?
C91 C101 C111 110.07(11) . . ?
C151 C101 C111 126.69(11) . . ?
N11 C111 C101 102.12(11) . . ?
N11 C111 H11A 111.3 . . ?
N11 C111 H11B 111.3 . . ?
C101 C111 H11A 111.3 . . ?
C101 C111 H11B 111.3 . . ?
H11A C111 H11B 109.2 . . ?
C61A C51A H51A 120.0 . . ?
C61A C51A C41A 120.0 . . ?
C41A C51A H51A 120.0 . . ?
C51A C61A H61A 120.0 . . ?
C11A C61A C51A 120.0 . . ?
C11A C61A H61A 120.0 . . ?
C61A C11A C71 113.0(6) . . ?
C21A C11A C71 126.9(6) . . ?
C21A C11A C61A 120.0 . . ?
C11A C21A H21A 120.0 . . ?
C11A C21A C31A 120.0 . . ?
C31A C21A H21A 120.0 . . ?
C21A C31A H31A 120.0 . . ?
C21A C31A C41A 120.0 . . ?
C41A C31A H31A 120.0 . . ?
C51A C41A H41A 120.0 . . ?
C31A C41A C51A 120.0 . . ?
C31A C41A H41A 120.0 . . ?

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
O11 C81 C91 C121 1.3(2) . . . . ?
O11 C81 C91 C101 176.97(13) . . . . ?
N11 C71 C11 C61 -64.7(11) . . . . ?
N11 C71 C11 C21 114.1(6) . . . . ?
N11 C71 C11A C61A -66.0(5) . . . . ?
N11 C71 C11A C21A 110.9(6) . . . . ?
N11 C81 C91 C121 -177.32(11) . . . . ?
N11 C81 C91 C101 -1.62(14) . . . . ?
N12 C112 C102 C92 24.39(12) . . . . ?
N12 C112 C102 C122 -72.54(13) . . . . ?
N12 C72 C12 C62 -50.50(17) . . . . ?
N12 C72 C12 C22 131.59(13) . . . . ?
C71 N11 C81 O11 0.1(2) . . . . ?
C71 N11 C81 C91 178.73(12) . . . . ?
C71 N11 C111 C101 -177.34(12) . . . . ?
C71 C11 C21 C31 -179.0(12) . . . . ?
C71 C11A C21A C31A -176.7(9) . . . . ?
C81 N11 C71 C11 111.2(5) . . . . ?
C81 N11 C71 C11A 114.0(4) . . . . ?
C81 N11 C111 C101 1.44(15) . . . . ?
C81 C91 C121 C112 -89.01(14) . . . . ?
C81 C91 C121 C131 145.45(11) . . . . ?
C81 C91 C101 C151 -172.58(11) . . . . ?
C81 C91 C101 C111 2.58(14) . . . . ?
C91 C121 C112 N12 -69.82(13) . . . . ?
C91 C121 C112 C102 44.63(13) . . . . ?
C91 C121 C131 C161 -152.20(11) . . . . ?
C91 C121 C131 C141 27.73(15) . . . . ?
C91 C101 C111 N11 -2.47(14) . . . . ?
C121 C91 C101 C151 3.29(18) . . . . ?
C121 C91 C101 C111 178.45(11) . . . . ?
C121 C112 C102 C92 -97.14(11) . . . . ?
C121 C112 C102 C122 165.93(10) . . . . ?
C121 C131 C161 C171 -179.30(12) . . . . ?
C121 C131 C141 C191 179.31(11) . . . . ?
C121 C131 C141 C151 -0.94(17) . . . . ?
C112 N12 C82 O12 -177.97(12) . . . . ?
C112 N12 C82 C92 4.47(14) . . . . ?
C112 N12 C72 C12 -44.69(16) . . . . ?
C112 C121 C131 C161 82.76(14) . . . . ?
C112 C121 C131 C141 -97.31(13) . . . . ?
C112 C102 C92 C132 -134.19(10) . . . . ?
C112 C102 C92 C82 -22.28(12) . . . . ?
C112 C102 C122 C132 121.41(11) . . . . ?
C102 C92 C132 C142 -103.96(12) . . . . ?
C102 C92 C132 C122 14.18(10) . . . . ?
C102 C92 C82 O12 -166.03(12) . . . . ?
C102 C92 C82 N12 11.48(13) . . . . ?
C92 C102 C122 C132 14.26(10) . . . . ?
C92 C132 C142 C192 -112.80(14) . . . . ?
C92 C132 C142 C152 66.90(17) . . . . ?
C92 C132 C122 C102 -14.11(10) . . . . ?
C132 C92 C82 O12 -70.32(16) . . . . ?
C132 C92 C82 N12 107.19(11) . . . . ?
C132 C142 C192 C182 -178.07(14) . . . . ?
C132 C142 C152 C162 179.13(13) . . . . ?
C142 C132 C122 C102 101.47(12) . . . . ?
C142 C192 C182 C172 -1.4(3) . . . . ?
C192 C142 C152 C162 -1.2(2) . . . . ?
C192 C182 C172 C162 -0.5(3) . . . . ?
C182 C172 C162 C152 1.6(3) . . . . ?
C172 C162 C152 C142 -0.7(2) . . . . ?
C61 C11 C21 C31 0.0 . . . . ?
C11 C61 C51 C41 0.0 . . . . ?
C11 C21 C31 C41 0.0 . . . . ?
C21 C31 C41 C51 0.0 . . . . ?
C31 C41 C51 C61 0.0 . . . . ?
C51 C61 C11 C71 178.7(14) . . . . ?
C51 C61 C11 C21 0.0 . . . . ?
C82 N12 C112 C121 101.24(12) . . . . ?
C82 N12 C112 C102 -18.47(13) . . . . ?
C82 N12 C72 C12 131.89(12) . . . . ?
C82 C92 C132 C142 151.91(11) . . . . ?
C82 C92 C132 C122 -89.94(11) . . . . ?
C122 C102 C92 C132 -14.22(10) . . . . ?
C122 C102 C92 C82 97.70(10) . . . . ?
C122 C132 C142 C192 147.57(13) . . . . ?
C122 C132 C142 C152 -32.72(18) . . . . ?
C152 C142 C192 C182 2.2(2) . . . . ?
C72 N12 C112 C121 -81.96(14) . . . . ?
C72 N12 C112 C102 158.33(11) . . . . ?
C72 N12 C82 O12 5.08(19) . . . . ?
C72 N12 C82 C92 -172.47(10) . . . . ?
C72 C12 C62 C52 -177.69(13) . . . . ?
C72 C12 C22 C32 177.59(14) . . . . ?
C12 C62 C52 C42 0.0(2) . . . . ?
C62 C12 C22 C32 -0.4(2) . . . . ?
C62 C52 C42 C32 -0.1(3) . . . . ?
C52 C42 C32 C22 -0.1(3) . . . . ?
C42 C32 C22 C12 0.3(3) . . . . ?
C22 C12 C62 C52 0.3(2) . . . . ?
C131 C121 C112 N12 53.27(13) . . . . ?
C131 C121 C112 C102 167.72(10) . . . . ?
C131 C161 C171 C181 -0.2(2) . . . . ?
C131 C141 C151 C101 -25.62(16) . . . . ?
C161 C131 C141 C191 -0.76(18) . . . . ?
C161 C131 C141 C151 178.98(11) . . . . ?
C161 C171 C181 C191 -0.4(2) . . . . ?
C171 C181 C191 C141 0.4(2) . . . . ?
C181 C191 C141 C131 0.17(19) . . . . ?
C181 C191 C141 C151 -179.57(12) . . . . ?
C191 C141 C151 C101 154.11(11) . . . . ?
C141 C131 C161 C171 0.8(2) . . . . ?
C141 C151 C101 C91 25.10(16) . . . . ?
C141 C151 C101 C111 -149.23(12) . . . . ?
C151 C101 C111 N11 172.48(12) . . . . ?
C101 C91 C121 C112 95.87(13) . . . . ?
C101 C91 C121 C131 -29.68(15) . . . . ?
C111 N11 C71 C11 -70.2(5) . . . . ?
C111 N11 C71 C11A -67.4(4) . . . . ?
C111 N11 C81 O11 -178.66(12) . . . . ?
C111 N11 C81 C91 -0.03(15) . . . . ?
C51A C61A C11A C71 177.1(8) . . . . ?
C51A C61A C11A C21A 0.0 . . . . ?
C61A C51A C41A C31A 0.0 . . . . ?
C61A C11A C21A C31A 0.0 . . . . ?
C11A C21A C31A C41A 0.0 . . . . ?
C21A C31A C41A C51A 0.0 . . . . ?
C41A C51A C61A C11A 0.0 . . . . ?

_olex2_exptl_crystal_mounting_method CryoLoop
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_as620mae_0m
_database_code_depnum_ccdc_archive 'CCDC 2120966'
loop_
_audit_author_name
_audit_author_address
'Luciano Marchio'
;Universita degli Studi di Parma
Italy
;
_audit_update_record             
;
2021-11-08 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_cu_as620mae_0m      
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.89 eA-3
RESPONSE: The positive residual density of 0.89 eA-3 is located within a
structural site surrounded by three n-Butyl goups and a sp2 C atom of the inner
core of the molecule. The electron density and the distances between the 
residual density and the C atoms of these gropus (approximtely 2 A)
is not consistent with the presence of an atomic species.
;
# end Validation Reply Form


_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H54 N2 O2'
_chemical_formula_sum            'C48 H54 N2 O2'
_chemical_formula_weight         690.93
_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'
O O 0.0492 0.0322 '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                   10.9885(3)
_cell_length_b                   13.5620(3)
_cell_length_c                   14.3897(3)
_cell_angle_alpha                82.728(2)
_cell_angle_beta                 69.0860(10)
_cell_angle_gamma                80.532(2)
_cell_volume                     1970.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9018
_cell_measurement_temperature    200
_cell_measurement_theta_max      69.547
_cell_measurement_theta_min      3.312
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0850 before and 0.0633 after correction. The Ratio of minimum to maximum transmission is 0.8536. The λ/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    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.058
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'omega and theta scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5861
_reflns_number_total             7479
_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 > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+0.9281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45A-C44A = C45-C44
 1.5 with sigma of 0.02
 C45-C44 = C45A-C44 = C46A-C45A = C46-C45 = C47-C46 = C47A-C46A
 1.5 with sigma of 0.02
 C44A-C41 = C44-C41
 1.48 with sigma of 0.02
 C44-C46
 2.55 with sigma of 0.04
 C45-C47
 2.55 with sigma of 0.04
 C44A-C46A
 2.55 with sigma of 0.04
 C45A-C47A
 2.55 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C36 \\sim C37: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C40 \\sim C42 \\sim C43 \\sim C41 \\sim C39 \\sim C38: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C40) = Uanis(C41) = Uanis(C42)
4. Others
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=
 Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C7(H7), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B), C31(H31A,H31B), C20(H20A,H20B), C21(H21A,
 H21B), C44(H44A,H44B), C22(H22A,H22B), C45(H45A,H45B), C46(H46A,H46B),
 C45A(H45C,H45D), C46A(H46C,H46D), C44A(H44C,H44D)
5.c Me refined with riding coordinates:
 C47A(H47D,H47E,H47F)
5.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C26(H26),
 C15(H15), C39(H39), C43(H43), C19(H19), C40(H40), C29(H29), C18(H18), C16(H16),
  C27(H27), C42(H42), C28(H28)
5.e Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
5.f X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
5.g Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C48(H48A,H48B,H48C), C23(H23A,H23B,H23C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.62015(16) 0.94672(11) 0.53156(12) 0.0564(4) Uani 1 1 d . . . . .
O2 O 0.38653(17) 0.67499(14) 0.40724(13) 0.0663(5) Uani 1 1 d . . . . .
N1 N 0.59199(16) 0.79087(12) 0.51076(12) 0.0436(4) Uani 1 1 d . . . . .
N2 N 0.47385(18) 0.81943(14) 0.34149(14) 0.0533(5) Uani 1 1 d . . . . .
C25 C 0.4438(2) 0.76874(16) 0.68529(16) 0.0478(5) Uani 1 1 d . . . . .
C1 C 0.6667(2) 0.86665(15) 0.49269(15) 0.0451(5) Uani 1 1 d . . . . .
C5 C 0.6405(2) 0.69023(15) 0.47351(15) 0.0449(5) Uani 1 1 d . . . . .
H5 H 0.5891 0.6431 0.5267 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6186(2) 0.67070(15) 0.37384(15) 0.0466(5) Uani 1 1 d . . . . .
C24 C 0.4549(2) 0.80650(17) 0.57989(16) 0.0480(5) Uani 1 1 d . . . . .
H24A H 0.3994 0.7711 0.5576 0.058 Uiso 1 1 calc R . . . .
H24B H 0.4218 0.8789 0.5781 0.058 Uiso 1 1 calc R . . . .
C9 C 0.5828(2) 0.87135(16) 0.31744(17) 0.0516(5) Uani 1 1 d . . . . .
H9 H 0.5687 0.9422 0.3192 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7267(2) 0.71312(15) 0.28228(15) 0.0471(5) Uani 1 1 d . . . . .
H7 H 0.8129 0.6867 0.2908 0.057 Uiso 1 1 calc R . . . .
C8 C 0.7055(2) 0.82442(15) 0.29214(16) 0.0491(5) Uani 1 1 d . . . . .
C10 C 0.4822(2) 0.72065(17) 0.37588(16) 0.0506(5) Uani 1 1 d . . . . .
C38 C 0.7333(2) 0.68064(17) 0.18279(16) 0.0523(5) Uani 1 1 d . U . . .
C2 C 0.8085(2) 0.84993(16) 0.42129(16) 0.0491(5) Uani 1 1 d . . . . .
C14 C 0.9183(2) 0.73906(18) 0.53407(17) 0.0540(5) Uani 1 1 d . . . . .
C3 C 0.8716(2) 0.74211(17) 0.44610(17) 0.0518(5) Uani 1 1 d . . . . .
H3 H 0.9506 0.7237 0.3866 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7816(2) 0.66101(16) 0.46763(17) 0.0530(5) Uani 1 1 d . . . . .
C11 C 0.8090(2) 0.87043(17) 0.31093(17) 0.0532(5) Uani 1 1 d . . . . .
H11A H 0.7960 0.9438 0.2952 0.064 Uiso 1 1 calc R . . . .
H11B H 0.8963 0.8439 0.2650 0.064 Uiso 1 1 calc R . . . .
C30 C 0.4719(2) 0.82678(18) 0.74668(17) 0.0565(6) Uani 1 1 d . . . . .
H30 H 0.4943 0.8923 0.7228 0.068 Uiso 1 1 calc R . . . .
C32 C 0.3225(2) 0.89700(14) 0.25116(13) 0.0614(6) Uani 1 1 d . . . . .
C33 C 0.2931(3) 0.82053(13) 0.21007(18) 0.1065(12) Uani 1 1 d G U . . .
H33 H 0.2867 0.7558 0.2442 0.128 Uiso 1 1 calc R . . . .
C34 C 0.2730(3) 0.83871(18) 0.11903(19) 0.1267(16) Uani 1 1 d G U . . .
H34 H 0.2529 0.7864 0.0909 0.152 Uiso 1 1 calc R . . . .
C35 C 0.2824(3) 0.9334(2) 0.06907(15) 0.1063(13) Uani 1 1 d G . . . .
H35 H 0.2687 0.9458 0.0068 0.128 Uiso 1 1 calc R . . A 1
C36 C 0.3119(3) 1.00982(17) 0.1102(2) 0.1314(16) Uani 1 1 d G U . . .
H36 H 0.3183 1.0745 0.0760 0.158 Uiso 1 1 calc R . . . .
C37 C 0.3319(3) 0.99165(13) 0.2012(2) 0.1131(14) Uani 1 1 d G U . . .
H37 H 0.3521 1.0439 0.2293 0.136 Uiso 1 1 calc R . . . .
C26 C 0.4103(3) 0.67454(18) 0.72280(19) 0.0610(6) Uani 1 1 d . . . . .
H26 H 0.3898 0.6340 0.6826 0.073 Uiso 1 1 calc R . . . .
C31 C 0.3441(3) 0.8761(2) 0.3500(2) 0.0653(7) Uani 1 1 d . . . . .
H31A H 0.3358 0.9405 0.3787 0.078 Uiso 1 1 calc R . . . .
H31B H 0.2748 0.8375 0.3965 0.078 Uiso 1 1 calc R . . . .
C15 C 1.0502(2) 0.7181(2) 0.5235(2) 0.0626(6) Uani 1 1 d . . . . .
H15 H 1.1135 0.7047 0.4598 0.075 Uiso 1 1 calc R . . . .
C39 C 0.8166(3) 0.5952(2) 0.14580(19) 0.0635(6) Uani 1 1 d . U . . .
H39 H 0.8709 0.5603 0.1812 0.076 Uiso 1 1 calc R . . . .
C43 C 0.6584(3) 0.7312(2) 0.12689(18) 0.0624(6) Uani 1 1 d . U . . .
H43 H 0.6015 0.7907 0.1496 0.075 Uiso 1 1 calc R . . . .
C19 C 0.8292(2) 0.7579(2) 0.62908(18) 0.0640(6) Uani 1 1 d . . . . .
H19 H 0.7379 0.7703 0.6392 0.077 Uiso 1 1 calc R . . . .
C13 C 0.6226(3) 0.55760(16) 0.37028(18) 0.0612(6) Uani 1 1 d . . . . .
H13A H 0.7117 0.5242 0.3617 0.092 Uiso 1 1 calc GR . . . .
H13B H 0.5977 0.5454 0.3142 0.092 Uiso 1 1 calc GR . . . .
H13C H 0.5609 0.5310 0.4327 0.092 Uiso 1 1 calc GR . . . .
C48 C 0.8864(3) 0.92960(19) 0.4333(2) 0.0630(6) Uani 1 1 d . . . . .
H48A H 0.8455 0.9966 0.4183 0.094 Uiso 1 1 calc GR . . . .
H48B H 0.9772 0.9189 0.3872 0.094 Uiso 1 1 calc GR . . . .
H48C H 0.8860 0.9238 0.5020 0.094 Uiso 1 1 calc GR . . . .
C40 C 0.8220(3) 0.5599(2) 0.0574(2) 0.0763(5) Uani 1 1 d . U . . .
H40 H 0.8779 0.5001 0.0347 0.092 Uiso 1 1 calc R . . . .
C29 C 0.4677(3) 0.7902(2) 0.84163(19) 0.0696(7) Uani 1 1 d . . . . .
H29 H 0.4881 0.8303 0.8823 0.084 Uiso 1 1 calc R . . . .
C18 C 0.8709(3) 0.7589(2) 0.7083(2) 0.0715(7) Uani 1 1 d . . . . .
H18 H 0.8079 0.7746 0.7714 0.086 Uiso 1 1 calc R . . . .
C16 C 1.0911(3) 0.7163(2) 0.6047(2) 0.0730(7) Uani 1 1 d . . . . .
H16 H 1.1819 0.7001 0.5956 0.088 Uiso 1 1 calc R . . . .
C17 C 1.0029(3) 0.7375(2) 0.6985(2) 0.0713(7) Uani 1 1 d . . . . .
C27 C 0.4061(3) 0.6376(2) 0.8185(2) 0.0757(8) Uani 1 1 d . . . . .
H27 H 0.3837 0.5722 0.8429 0.091 Uiso 1 1 calc R . . . .
C41 C 0.7476(3) 0.6100(2) 0.0020(2) 0.0763(5) Uani 1 1 d D U . . .
C42 C 0.6659(3) 0.6958(2) 0.0386(2) 0.0763(5) Uani 1 1 d . U . . .
H42 H 0.6135 0.7315 0.0021 0.092 Uiso 1 1 calc R . . . .
C12 C 0.8234(3) 0.5659(2) 0.4870(3) 0.0807(8) Uani 1 1 d . . . . .
H12A H 0.7647 0.5169 0.5043 0.097 Uiso 1 1 calc R . . . .
H12B H 0.9119 0.5467 0.4835 0.097 Uiso 1 1 calc R . . . .
C28 C 0.4343(3) 0.6961(2) 0.8774(2) 0.0773(8) Uani 1 1 d . . . . .
H28 H 0.4306 0.6714 0.9430 0.093 Uiso 1 1 calc R . . . .
C20 C 1.0453(3) 0.7404(3) 0.7878(3) 0.0899(10) Uani 1 1 d . . . . .
H20A H 0.9786 0.7144 0.8488 0.108 Uiso 1 1 calc R . . . .
H20B H 1.1294 0.6962 0.7784 0.108 Uiso 1 1 calc R . . . .
C21 C 1.0622(4) 0.8448(3) 0.8011(3) 0.1022(11) Uani 1 1 d . . . . .
H21A H 0.9799 0.8895 0.8052 0.123 Uiso 1 1 calc R . . . .
H21B H 1.1328 0.8686 0.7414 0.123 Uiso 1 1 calc R . . . .
C44 C 0.7705(13) 0.5769(8) -0.1019(7) 0.096(4) Uani 0.572(9) 1 d D . P B 1
H44A H 0.7361 0.6324 -0.1412 0.116 Uiso 0.572(9) 1 calc R . P B 1
H44B H 0.8659 0.5606 -0.1376 0.116 Uiso 0.572(9) 1 calc R . P B 1
C22 C 1.0965(4) 0.8541(4) 0.8949(3) 0.1177(14) Uani 1 1 d . . . . .
H22A H 1.1732 0.8038 0.8940 0.141 Uiso 1 1 calc R . . . .
H22B H 1.1239 0.9211 0.8897 0.141 Uiso 1 1 calc R . . . .
C23 C 0.9918(5) 0.8406(5) 0.9920(4) 0.145(2) Uani 1 1 d . . . . .
H23A H 0.9122 0.8858 0.9923 0.217 Uiso 1 1 calc GR . . . .
H23B H 1.0204 0.8561 1.0451 0.217 Uiso 1 1 calc GR . . . .
H23C H 0.9730 0.7711 1.0033 0.217 Uiso 1 1 calc GR . . . .
C45 C 0.7025(7) 0.4860(4) -0.0929(4) 0.078(2) Uani 0.572(9) 1 d D . P B 1
H45A H 0.6098 0.4996 -0.0490 0.093 Uiso 0.572(9) 1 calc R . P B 1
H45B H 0.7452 0.4284 -0.0612 0.093 Uiso 0.572(9) 1 calc R . P B 1
C46 C 0.7064(8) 0.4581(5) -0.1934(5) 0.096(2) Uani 0.572(9) 1 d D . P B 1
H46A H 0.6572 0.4002 -0.1815 0.115 Uiso 0.572(9) 1 calc R . P B 1
H46B H 0.6597 0.5150 -0.2228 0.115 Uiso 0.572(9) 1 calc R . P B 1
C47 C 0.8383(10) 0.4326(8) -0.2672(6) 0.116(3) Uani 0.572(9) 1 d D . P B 1
H47A H 0.8298 0.4155 -0.3286 0.174 Uiso 0.572(9) 1 calc GR . P B 1
H47B H 0.8853 0.3751 -0.2401 0.174 Uiso 0.572(9) 1 calc GR . P B 1
H47C H 0.8874 0.4901 -0.2819 0.174 Uiso 0.572(9) 1 calc GR . P B 1
C45A C 0.8145(12) 0.4665(8) -0.1154(8) 0.134(5) Uani 0.428(9) 1 d D . P B 2
H45C H 0.7851 0.4147 -0.0601 0.161 Uiso 0.428(9) 1 calc R . P B 2
H45D H 0.9048 0.4750 -0.1212 0.161 Uiso 0.428(9) 1 calc R . P B 2
C46A C 0.8264(17) 0.4217(12) -0.2092(12) 0.143(6) Uani 0.428(9) 1 d D . P B 2
H46C H 0.9155 0.4283 -0.2579 0.172 Uiso 0.428(9) 1 calc R . P B 2
H46D H 0.8200 0.3492 -0.1932 0.172 Uiso 0.428(9) 1 calc R . P B 2
C47A C 0.730(3) 0.4636(14) -0.2588(19) 0.218(12) Uani 0.428(9) 1 d D . P B 2
H47D H 0.7489 0.4282 -0.3185 0.327 Uiso 0.428(9) 1 calc R . P B 2
H47E H 0.6415 0.4556 -0.2128 0.327 Uiso 0.428(9) 1 calc R . P B 2
H47F H 0.7374 0.5350 -0.2779 0.327 Uiso 0.428(9) 1 calc R . P B 2
C44A C 0.732(2) 0.5612(12) -0.0814(13) 0.121(7) Uani 0.428(9) 1 d D . P B 2
H44C H 0.6389 0.5490 -0.0601 0.146 Uiso 0.428(9) 1 calc R . P B 2
H44D H 0.7468 0.6105 -0.1400 0.146 Uiso 0.428(9) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.233(2) . ?
O2 C10 1.224(3) . ?
N1 C1 1.362(3) . ?
N1 C5 1.475(2) . ?
N1 C24 1.477(3) . ?
N2 C9 1.403(3) . ?
N2 C10 1.368(3) . ?
N2 C31 1.475(3) . ?
C25 C24 1.506(3) . ?
C25 C30 1.395(3) . ?
C25 C26 1.377(3) . ?
C1 C2 1.528(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.597(3) . ?
C5 C4 1.509(3) . ?
C6 C7 1.547(3) . ?
C6 C10 1.532(3) . ?
C6 C13 1.534(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.335(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.506(3) . ?
C7 C38 1.525(3) . ?
C8 C11 1.501(3) . ?
C38 C39 1.387(3) . ?
C38 C43 1.394(4) . ?
C2 C3 1.568(3) . ?
C2 C11 1.575(3) . ?
C2 C48 1.545(3) . ?
C14 C3 1.520(3) . ?
C14 C15 1.386(3) . ?
C14 C19 1.394(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.529(3) . ?
C4 C12 1.326(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.381(3) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C32 C31 1.508(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.374(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 C20 1.521(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(4) . ?
C41 C42 1.382(4) . ?
C41 C44 1.538(10) . ?
C41 C44A 1.517(13) . ?
C42 H42 0.9500 . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C28 H28 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.503(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.549(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.512(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.472(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.524(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.475(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.505(12) . ?
C45A C44A 1.473(15) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.476(16) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?

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
C1 N1 C5 124.94(17) . . ?
C1 N1 C24 118.16(16) . . ?
C5 N1 C24 116.67(16) . . ?
C9 N2 C31 119.4(2) . . ?
C10 N2 C9 119.83(18) . . ?
C10 N2 C31 119.5(2) . . ?
C30 C25 C24 120.9(2) . . ?
C26 C25 C24 121.11(19) . . ?
C26 C25 C30 117.9(2) . . ?
O1 C1 N1 120.8(2) . . ?
O1 C1 C2 121.30(19) . . ?
N1 C1 C2 117.91(17) . . ?
N1 C5 H5 105.6 . . ?
N1 C5 C6 117.05(16) . . ?
N1 C5 C4 109.94(16) . . ?
C6 C5 H5 105.6 . . ?
C4 C5 H5 105.6 . . ?
C4 C5 C6 112.18(17) . . ?
C7 C6 C5 109.42(16) . . ?
C10 C6 C5 109.56(16) . . ?
C10 C6 C7 110.57(18) . . ?
C10 C6 C13 107.46(18) . . ?
C13 C6 C5 108.82(18) . . ?
C13 C6 C7 110.96(17) . . ?
N1 C24 C25 111.75(17) . . ?
N1 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N2 C9 H9 118.9 . . ?
C8 C9 N2 122.1(2) . . ?
C8 C9 H9 118.9 . . ?
C6 C7 H7 107.0 . . ?
C8 C7 C6 105.08(17) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C38 116.07(18) . . ?
C38 C7 C6 114.20(17) . . ?
C38 C7 H7 107.0 . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C11 119.61(19) . . ?
C11 C8 C7 118.31(19) . . ?
O2 C10 N2 122.2(2) . . ?
O2 C10 C6 121.9(2) . . ?
N2 C10 C6 115.93(18) . . ?
C39 C38 C7 118.7(2) . . ?
C39 C38 C43 117.6(2) . . ?
C43 C38 C7 123.7(2) . . ?
C1 C2 C3 108.73(17) . . ?
C1 C2 C11 108.71(17) . . ?
C1 C2 C48 109.64(18) . . ?
C3 C2 C11 114.53(18) . . ?
C48 C2 C3 110.25(18) . . ?
C48 C2 C11 104.87(18) . . ?
C15 C14 C3 121.8(2) . . ?
C15 C14 C19 117.3(2) . . ?
C19 C14 C3 120.9(2) . . ?
C2 C3 H3 107.4 . . ?
C14 C3 C2 111.74(18) . . ?
C14 C3 H3 107.4 . . ?
C14 C3 C4 108.17(18) . . ?
C4 C3 C2 114.35(17) . . ?
C4 C3 H3 107.4 . . ?
C5 C4 C3 119.67(18) . . ?
C12 C4 C5 119.3(2) . . ?
C12 C4 C3 120.9(2) . . ?
C8 C11 C2 113.88(18) . . ?
C8 C11 H11A 108.8 . . ?
C8 C11 H11B 108.8 . . ?
C2 C11 H11A 108.8 . . ?
C2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 119.36(16) . . ?
C37 C32 C31 120.64(16) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
N2 C31 C32 112.9(2) . . ?
N2 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.7(3) . . ?
C42 C43 H43 119.6 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C48 H48A 109.5 . . ?
C2 C48 H48B 109.5 . . ?
C2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C19 C18 H18 119.1 . . ?
C19 C18 C17 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C20 120.2(3) . . ?
C16 C17 C18 116.9(2) . . ?
C16 C17 C20 122.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C40 C41 C44 119.6(6) . . ?
C40 C41 C44A 121.1(7) . . ?
C42 C41 C40 117.3(3) . . ?
C42 C41 C44 122.6(6) . . ?
C42 C41 C44A 120.1(7) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 H42 119.0 . . ?
C4 C12 H12A 120.0 . . ?
C4 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C17 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C17 111.8(3) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.3(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C41 C44 H44A 109.6 . . ?
C41 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C41 110.4(6) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C21 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C21 116.5(4) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C44 C45 C46 112.8(6) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C45 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 C45 116.0(9) . . ?
C47 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H45C C45A H45D 106.4 . . ?
C46A C45A H45C 106.4 . . ?
C46A C45A H45D 106.4 . . ?
C44A C45A H45C 106.4 . . ?
C44A C45A H45D 106.4 . . ?
C44A C45A C46A 123.8(11) . . ?
C45A C46A H46C 107.9 . . ?
C45A C46A H46D 107.9 . . ?
H46C C46A H46D 107.2 . . ?
C47A C46A C45A 117.6(13) . . ?
C47A C46A H46C 107.9 . . ?
C47A C46A H46D 107.9 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C41 C44A H44C 107.5 . . ?
C41 C44A H44D 107.5 . . ?
C45A C44A C41 119.2(12) . . ?
C45A C44A H44C 107.5 . . ?
C45A C44A H44D 107.5 . . ?
H44C C44A H44D 107.0 . . ?
