# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_p21
_database_code_depnum_ccdc_archive 'CCDC 2262921'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Feng'
;Hunan University
China
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
N-(2,2-bis(4-methoxyphenyl)acetyl)-N-(2,6-dimethylphenyl)cinnamamide
_chemical_formula_moiety         '2(C33 H31 N O4)'
_chemical_formula_sum            'C66 H62 N2 O8'
_chemical_formula_weight         1011.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.6134(10)
_cell_length_b                   11.6600(10)
_cell_length_c                   19.2888(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.08
_cell_angle_gamma                90
_cell_volume                     2680.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      33.85
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32882
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.914
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                17178
_reflns_number_total             20554
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 6681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         20554
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.117
_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)+(0.1088P)²+1.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C52(H52)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C41(H41), C66(H66), C65(H65), C13(H13), C14(H14), C28(H28),
 C59(H59), C1(H1), C40(H40), C34(H34), C37(H37), C22(H22), C61(H61), C26(H26),
 C38(H38), C15(H15), C58(H58), C32(H32), C35(H35), C33(H33), C21(H21), C55(H55),
  C54(H54), C5(H5), C3(H3), C29(H29), C62(H62), C36(H36), C4(H4), C46(H46),
 C25(H25), C2(H2), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C64(H64A,H64B,H64C), C57(H57A,H57B,H57C), C31(H31A,
 H31B,H31C)
;
_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
O5 O 0.3983(2) 0.5529(2) 0.07579(12) 0.0329(5) Uani 1 1 d . . . . .
O6 O 0.54249(19) 0.4544(2) 0.28977(13) 0.0332(5) Uani 1 1 d . . . . .
O1 O -0.0890(2) 0.9684(3) 0.05040(13) 0.0360(5) Uani 1 1 d . . . . .
O2 O 0.03957(19) 1.0243(2) 0.27149(12) 0.0332(5) Uani 1 1 d . . . . .
O3 O 0.4349(2) 1.2887(2) 0.48102(15) 0.0376(5) Uani 1 1 d . . . . .
O7 O 0.7608(2) 1.0012(2) 0.39288(16) 0.0378(5) Uani 1 1 d . . . . .
O8 O 0.9409(2) 0.1946(2) 0.49434(15) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.04485(19) 0.9536(2) 0.16132(13) 0.0233(4) Uani 1 1 d . . . . .
O4 O 0.2572(2) 0.4976(2) 0.39588(16) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.5377(2) 0.5522(2) 0.18522(13) 0.0233(4) Uani 1 1 d . . . . .
C7 C -0.2434(2) 1.0727(2) 0.10646(15) 0.0237(4) Uani 1 1 d . . . . .
H7 H -0.255775 1.075724 0.055185 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1479(2) 1.0250(3) 0.14896(16) 0.0257(5) Uani 1 1 d . . . . .
H8 H -0.133140 1.018723 0.200369 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2159(2) 0.9462(2) 0.27355(15) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.252751 0.943082 0.234871 0.030 Uiso 1 1 calc R U . . .
C60 C 0.7768(2) 0.4492(2) 0.34591(15) 0.0229(4) Uani 1 1 d . . . . .
C6 C -0.3302(2) 1.1205(2) 0.13307(16) 0.0241(5) Uani 1 1 d . . . . .
C42 C 0.4250(2) 0.5285(2) 0.14016(15) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.3455(2) 0.4788(3) 0.17349(16) 0.0259(5) Uani 1 1 d . . . . .
H41 H 0.364920 0.473458 0.225291 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2759(2) 1.0366(2) 0.32932(15) 0.0245(5) Uani 1 1 d . . . . .
C10 C 0.1143(2) 0.9026(2) 0.12240(15) 0.0234(4) Uani 1 1 d . . . . .
C66 C 0.7586(2) 0.4323(2) 0.41288(16) 0.0245(5) Uani 1 1 d . . . . .
H66 H 0.706755 0.480002 0.425574 0.029 Uiso 1 1 calc R U . . .
C65 C 0.8148(2) 0.3473(3) 0.46113(16) 0.0266(5) Uani 1 1 d . . . . .
H65 H 0.801256 0.337333 0.506378 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2506(3) 0.9247(3) 0.06135(16) 0.0295(5) Uani 1 1 d . . . . .
H13 H 0.299005 0.971566 0.044740 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6675(3) 0.5634(3) 0.11468(16) 0.0268(5) Uani 1 1 d . . . . .
C43 C 0.6001(2) 0.6194(2) 0.14835(15) 0.0240(5) Uani 1 1 d . . . . .
C9 C -0.0657(2) 0.9823(2) 0.11580(15) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.0922(2) 0.9801(2) 0.23631(15) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.2498(3) 0.8070(3) 0.05127(18) 0.0331(6) Uani 1 1 d . . . . .
H14 H 0.298130 0.773599 0.028057 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1761(3) 1.1024(3) 0.10305(18) 0.0314(6) Uani 1 1 d . . . . .
H12A H 0.230460 1.137990 0.083226 0.047 Uiso 1 1 calc R U . . .
H12B H 0.194458 1.122823 0.154929 0.047 Uiso 1 1 calc R U . . .
H12C H 0.100522 1.129802 0.075718 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3556(2) 1.1074(3) 0.31566(16) 0.0288(5) Uani 1 1 d . . . . .
H28 H 0.373052 1.096883 0.271754 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3868(2) 1.2087(3) 0.42900(17) 0.0277(5) Uani 1 1 d . . . . .
C52 C 0.7164(2) 0.5398(2) 0.29117(14) 0.0223(4) Uani 1 1 d . . . . .
H52 H 0.750065 0.539610 0.250891 0.027 Uiso 1 1 calc R U . . .
C59 C 0.6590(2) 0.7033(3) 0.35939(17) 0.0269(5) Uani 1 1 d . . . . .
H59 H 0.604194 0.654250 0.367636 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2219(2) 0.8268(2) 0.30670(15) 0.0245(5) Uani 1 1 d . . . . .
C1 C -0.4357(3) 1.1475(3) 0.08210(17) 0.0284(5) Uani 1 1 d . . . . .
H1 H -0.449994 1.133565 0.031325 0.034 Uiso 1 1 calc R U . . .
C40 C 0.2460(2) 0.4416(2) 0.12986(15) 0.0239(4) Uani 1 1 d . . . . .
H40 H 0.229790 0.449919 0.078438 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1805(2) 0.9746(2) 0.09582(15) 0.0243(5) Uani 1 1 d . . . . .
C34 C 0.0530(2) 0.3701(3) 0.10506(16) 0.0268(5) Uani 1 1 d . . . . .
H34 H 0.036366 0.394193 0.055581 0.032 Uiso 1 1 calc R U . . .
C37 C 0.1018(3) 0.2975(3) 0.24924(18) 0.0317(6) Uani 1 1 d . . . . .
H37 H 0.118696 0.271123 0.298266 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1484(3) 0.6735(3) 0.36294(19) 0.0316(6) Uani 1 1 d . . . . .
H22 H 0.091106 0.645416 0.380468 0.038 Uiso 1 1 calc R U . . .
C51 C 0.5913(2) 0.5105(2) 0.25635(14) 0.0231(4) Uani 1 1 d . . . . .
C63 C 0.8914(3) 0.2761(3) 0.44348(17) 0.0283(5) Uani 1 1 d . . . . .
C61 C 0.8538(3) 0.3777(3) 0.32979(17) 0.0301(5) Uani 1 1 d . . . . .
H61 H 0.868108 0.388097 0.284813 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3141(3) 0.7573(3) 0.3116(2) 0.0327(6) Uani 1 1 d . . . . .
H26 H 0.371300 0.785264 0.293971 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2405(3) 0.6058(3) 0.36727(17) 0.0298(5) Uani 1 1 d . . . . .
C38 C 0.1833(3) 0.3530(3) 0.22814(16) 0.0283(5) Uani 1 1 d . . . . .
H38 H 0.255129 0.366913 0.263087 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1795(3) 0.7381(3) 0.07466(18) 0.0342(6) Uani 1 1 d . . . . .
H15 H 0.177561 0.658044 0.065321 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1108(3) 0.7839(3) 0.11192(17) 0.0288(5) Uani 1 1 d . . . . .
C58 C 0.6682(3) 0.8160(3) 0.38510(17) 0.0296(5) Uani 1 1 d . . . . .
H58 H 0.620830 0.842804 0.411109 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3072(3) 1.1377(3) 0.44372(16) 0.0280(5) Uani 1 1 d . . . . .
H32 H 0.290064 1.147938 0.487754 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7280(2) 0.6611(2) 0.32210(15) 0.0231(4) Uani 1 1 d . . . . .
C56 C 0.7472(3) 0.8886(3) 0.37231(17) 0.0295(5) Uani 1 1 d . . . . .
C35 C -0.0293(2) 0.3164(3) 0.12693(19) 0.0305(5) Uani 1 1 d . . . . .
H35 H -0.102125 0.304597 0.092670 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1599(2) 0.3889(2) 0.15520(15) 0.0229(4) Uani 1 1 d . . . . .
C33 C 0.2534(2) 1.0530(3) 0.39504(15) 0.0255(5) Uani 1 1 d . . . . .
H33 H 0.200340 1.005030 0.406249 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1400(3) 0.7831(3) 0.33275(18) 0.0304(5) Uani 1 1 d . . . . .
H21 H 0.076553 0.828957 0.329957 0.036 Uiso 1 1 calc R U . . .
C55 C 0.8182(3) 0.8474(3) 0.33586(19) 0.0324(6) Uani 1 1 d . . . . .
H55 H 0.873350 0.896405 0.327888 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8085(3) 0.7350(3) 0.31118(17) 0.0286(5) Uani 1 1 d . . . . .
H54 H 0.857351 0.707669 0.286411 0.034 Uiso 1 1 calc R U . . .
C5 C -0.3110(3) 1.1424(3) 0.20769(17) 0.0303(5) Uani 1 1 d . . . . .
H5 H -0.240357 1.124218 0.242781 0.036 Uiso 1 1 calc R U . . .
C3 C -0.4987(3) 1.2159(3) 0.1797(2) 0.0341(6) Uani 1 1 d . . . . .
H3 H -0.555951 1.248237 0.195645 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4104(3) 1.1929(3) 0.36403(18) 0.0303(6) Uani 1 1 d . . . . .
H29 H 0.463782 1.240451 0.352894 0.036 Uiso 1 1 calc R U . . .
C62 C 0.9107(3) 0.2913(3) 0.37744(19) 0.0324(6) Uani 1 1 d . . . . .
H62 H 0.962250 0.243277 0.364685 0.039 Uiso 1 1 calc R U . . .
C36 C -0.0045(3) 0.2802(3) 0.19914(19) 0.0319(6) Uani 1 1 d . . . . .
H36 H -0.060571 0.243415 0.214244 0.038 Uiso 1 1 calc R U . . .
C4 C -0.3945(3) 1.1903(3) 0.23042(19) 0.0359(7) Uani 1 1 d . . . . .
H4 H -0.380557 1.205736 0.280988 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7296(3) 0.6304(3) 0.08174(18) 0.0358(7) Uani 1 1 d . . . . .
H46 H 0.779789 0.594725 0.060918 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6723(3) 0.4348(3) 0.11188(19) 0.0335(6) Uani 1 1 d . . . . .
H45A H 0.682778 0.403351 0.160776 0.050 Uiso 1 1 calc R U . . .
H45B H 0.735266 0.411602 0.095798 0.050 Uiso 1 1 calc R U . . .
H45C H 0.602099 0.405608 0.077224 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3239(3) 0.6485(3) 0.3415(2) 0.0371(7) Uani 1 1 d . . . . .
H25 H 0.387608 0.602811 0.344492 0.045 Uiso 1 1 calc R U . . .
C2 C -0.5190(3) 1.1943(3) 0.1059(2) 0.0338(6) Uani 1 1 d . . . . .
H2 H -0.590288 1.211622 0.071295 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5142(3) 0.7997(3) 0.1821(2) 0.0377(7) Uani 1 1 d . . . . .
H50A H 0.444949 0.755995 0.174398 0.057 Uiso 1 1 calc R U . . .
H50B H 0.495781 0.876243 0.160507 0.057 Uiso 1 1 calc R U . . .
H50C H 0.554187 0.806970 0.234860 0.057 Uiso 1 1 calc R U . . .
C49 C 0.5871(3) 0.7386(3) 0.14644(17) 0.0295(5) Uani 1 1 d . . . . .
C47 C 0.7182(4) 0.7489(4) 0.0793(2) 0.0424(8) Uani 1 1 d . . . . .
H47 H 0.759947 0.793754 0.056156 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0371(3) 0.7061(3) 0.1381(2) 0.0410(8) Uani 1 1 d . . . . .
H17A H 0.005139 0.646902 0.101072 0.061 Uiso 1 1 calc R U . . .
H17B H -0.023637 0.750849 0.146095 0.061 Uiso 1 1 calc R U . . .
H17C H 0.081625 0.669664 0.184209 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1677(4) 0.4489(3) 0.4157(2) 0.0415(7) Uani 1 1 d . . . . .
H24A H 0.099363 0.448134 0.372779 0.062 Uiso 1 1 calc R U . . .
H24B H 0.154832 0.494827 0.454723 0.062 Uiso 1 1 calc R U . . .
H24C H 0.187154 0.370270 0.433080 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6469(3) 0.8018(3) 0.1100(2) 0.0400(8) Uani 1 1 d . . . . .
H48 H 0.638120 0.882685 0.106442 0.048 Uiso 1 1 calc R U . . .
C64 C 1.0217(4) 0.1220(4) 0.4801(3) 0.0491(10) Uani 1 1 d . . . . .
H64A H 0.986654 0.079711 0.434372 0.074 Uiso 1 1 calc R U . . .
H64B H 1.050575 0.067686 0.520635 0.074 Uiso 1 1 calc R U . . .
H64C H 1.083653 0.168542 0.475280 0.074 Uiso 1 1 calc R U . . .
C57 C 0.6719(4) 1.0520(3) 0.4123(2) 0.0417(8) Uani 1 1 d . . . . .
H57A H 0.600515 1.037765 0.373374 0.063 Uiso 1 1 calc R U . . .
H57B H 0.684522 1.134890 0.418564 0.063 Uiso 1 1 calc R U . . .
H57C H 0.669483 1.018522 0.458346 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5182(4) 1.3615(4) 0.4693(3) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.486648 1.401580 0.422375 0.074 Uiso 1 1 calc R U . . .
H31B H 0.582484 1.315141 0.468275 0.074 Uiso 1 1 calc R U . . .
H31C H 0.542658 1.417667 0.509123 0.074 Uiso 1 1 calc R U . . .


_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
O5 C42 1.210(3) . ?
O6 C51 1.218(3) . ?
O1 C9 1.209(4) . ?
O2 C18 1.209(3) . ?
O3 C30 1.359(4) . ?
O3 C31 1.425(4) . ?
O7 C56 1.366(4) . ?
O7 C57 1.422(5) . ?
O8 C63 1.362(4) . ?
O8 C64 1.420(4) . ?
N1 C10 1.454(3) . ?
N1 C9 1.424(4) . ?
N1 C18 1.407(4) . ?
O4 C23 1.365(4) . ?
O4 C24 1.423(5) . ?
N2 C42 1.431(3) . ?
N2 C43 1.451(3) . ?
N2 C51 1.403(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.336(4) . ?
C7 C6 1.464(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.472(4) . ?
C19 H19 1.0000 . ?
C19 C27 1.520(4) . ?
C19 C18 1.541(4) . ?
C19 C20 1.524(4) . ?
C60 C66 1.398(4) . ?
C60 C52 1.512(4) . ?
C60 C61 1.390(4) . ?
C6 C1 1.407(4) . ?
C6 C5 1.402(4) . ?
C42 C41 1.474(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.335(4) . ?
C27 C28 1.391(4) . ?
C27 C33 1.400(4) . ?
C10 C11 1.394(4) . ?
C10 C16 1.397(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.385(4) . ?
C65 H65 0.9500 . ?
C65 C63 1.397(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C13 C11 1.395(4) . ?
C44 C43 1.390(4) . ?
C44 C46 1.397(4) . ?
C44 C45 1.502(4) . ?
C43 C49 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.499(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C30 C32 1.401(4) . ?
C30 C29 1.391(4) . ?
C52 H52 1.0000 . ?
C52 C51 1.538(4) . ?
C52 C53 1.523(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.396(4) . ?
C59 C53 1.388(4) . ?
C20 C26 1.395(4) . ?
C20 C21 1.385(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.463(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C34 C39 1.396(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C37 C36 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C22 C21 1.394(4) . ?
C63 C62 1.384(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(5) . ?
C23 C25 1.394(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(4) . ?
C16 C17 1.500(5) . ?
C58 H58 0.9500 . ?
C58 C56 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(4) . ?
C53 C54 1.399(4) . ?
C56 C55 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C33 H33 0.9500 . ?
C21 H21 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.386(4) . ?
C54 H54 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C3 C2 1.385(5) . ?
C29 H29 0.9500 . ?
C62 H62 0.9500 . ?
C36 H36 0.9500 . ?
C4 H4 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.388(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C25 H25 0.9500 . ?
C2 H2 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.497(5) . ?
C49 C48 1.396(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C48 H48 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C30 O3 C31 117.7(3) . . ?
C56 O7 C57 116.3(3) . . ?
C63 O8 C64 117.7(3) . . ?
C9 N1 C10 114.3(2) . . ?
C18 N1 C10 119.7(2) . . ?
C18 N1 C9 125.7(2) . . ?
C23 O4 C24 116.5(3) . . ?
C42 N2 C43 113.4(2) . . ?
C51 N2 C42 126.3(2) . . ?
C51 N2 C43 120.1(2) . . ?
C8 C7 H7 117.6 . . ?
C8 C7 C6 124.8(3) . . ?
C6 C7 H7 117.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C27 C19 H19 107.9 . . ?
C27 C19 C18 110.3(2) . . ?
C27 C19 C20 113.1(2) . . ?
C18 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C18 109.5(2) . . ?
C66 C60 C52 123.2(2) . . ?
C61 C60 C66 117.4(3) . . ?
C61 C60 C52 119.5(2) . . ?
C1 C6 C7 119.0(3) . . ?
C5 C6 C7 122.1(3) . . ?
C5 C6 C1 118.9(3) . . ?
O5 C42 N2 117.7(2) . . ?
O5 C42 C41 122.7(3) . . ?
N2 C42 C41 119.6(2) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C28 C27 C19 120.1(2) . . ?
C28 C27 C33 117.6(3) . . ?
C33 C27 C19 122.3(2) . . ?
C11 C10 N1 118.5(2) . . ?
C11 C10 C16 122.5(3) . . ?
C16 C10 N1 119.0(3) . . ?
C60 C66 H66 119.4 . . ?
C65 C66 C60 121.3(3) . . ?
C65 C66 H66 119.4 . . ?
C66 C65 H65 119.9 . . ?
C66 C65 C63 120.3(3) . . ?
C63 C65 H65 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C11 120.2(3) . . ?
C11 C13 H13 119.9 . . ?
C43 C44 C46 118.0(3) . . ?
C43 C44 C45 121.5(2) . . ?
C46 C44 C45 120.5(3) . . ?
C44 C43 N2 119.2(2) . . ?
C44 C43 C49 122.6(3) . . ?
C49 C43 N2 118.2(3) . . ?
O1 C9 N1 117.8(2) . . ?
O1 C9 C8 122.3(3) . . ?
N1 C9 C8 119.9(2) . . ?
O2 C18 N1 123.0(3) . . ?
O2 C18 C19 120.4(2) . . ?
N1 C18 C19 116.6(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.1(3) . . ?
C29 C28 H28 119.0 . . ?
O3 C30 C32 115.6(3) . . ?
O3 C30 C29 125.6(3) . . ?
C29 C30 C32 118.8(3) . . ?
C60 C52 H52 107.2 . . ?
C60 C52 C51 111.1(2) . . ?
C60 C52 C53 114.4(2) . . ?
C51 C52 H52 107.2 . . ?
C53 C52 H52 107.2 . . ?
C53 C52 C51 109.3(2) . . ?
C58 C59 H59 119.2 . . ?
C53 C59 H59 119.2 . . ?
C53 C59 C58 121.7(3) . . ?
C26 C20 C19 119.0(2) . . ?
C21 C20 C19 123.2(2) . . ?
C21 C20 C26 117.7(3) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 H1 119.9 . . ?
C41 C40 H40 117.5 . . ?
C41 C40 C39 125.0(3) . . ?
C39 C40 H40 117.5 . . ?
C10 C11 C13 118.2(3) . . ?
C10 C11 C12 121.3(2) . . ?
C13 C11 C12 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C39 120.6(3) . . ?
C39 C34 H34 119.7 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.3(3) . . ?
C36 C37 H37 119.8 . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
O6 C51 N2 122.6(2) . . ?
O6 C51 C52 120.8(2) . . ?
N2 C51 C52 116.6(2) . . ?
O8 C63 C65 115.4(3) . . ?
O8 C63 C62 125.2(3) . . ?
C62 C63 C65 119.4(3) . . ?
C60 C61 H61 118.9 . . ?
C60 C61 C62 122.2(3) . . ?
C62 C61 H61 118.9 . . ?
C20 C26 H26 119.3 . . ?
C25 C26 C20 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
O4 C23 C22 124.5(3) . . ?
O4 C23 C25 116.1(3) . . ?
C22 C23 C25 119.4(3) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C10 C16 C15 117.2(3) . . ?
C10 C16 C17 123.0(3) . . ?
C15 C16 C17 119.9(3) . . ?
C59 C58 H58 120.3 . . ?
C56 C58 C59 119.4(3) . . ?
C56 C58 H58 120.3 . . ?
C30 C32 H32 119.6 . . ?
C33 C32 C30 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C59 C53 C52 122.4(2) . . ?
C59 C53 C54 117.9(3) . . ?
C54 C53 C52 119.6(2) . . ?
O7 C56 C58 124.2(3) . . ?
O7 C56 C55 116.0(3) . . ?
C58 C56 C55 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C39 C40 119.2(2) . . ?
C34 C39 C38 119.1(2) . . ?
C38 C39 C40 121.6(2) . . ?
C27 C33 H33 119.5 . . ?
C32 C33 C27 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.2(3) . . ?
C55 C54 H54 119.4 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C44 C46 H46 119.8 . . ?
C47 C46 C44 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C26 C25 C23 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C23 C25 H25 119.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C43 C49 C50 123.0(3) . . ?
C48 C49 C43 117.3(3) . . ?
C48 C49 C50 119.6(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C49 C48 H48 119.4 . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
O8 C64 H64A 109.5 . . ?
O8 C64 H64B 109.5 . . ?
O8 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O7 C57 H57A 109.5 . . ?
O7 C57 H57B 109.5 . . ?
O7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
O5 C42 C41 C40 11.4(4) . . . . ?
O3 C30 C32 C33 -179.7(3) . . . . ?
O3 C30 C29 C28 179.7(3) . . . . ?
O7 C56 C55 C54 -178.3(3) . . . . ?
O8 C63 C62 C61 179.5(3) . . . . ?
N1 C10 C11 C13 177.3(3) . . . . ?
N1 C10 C11 C12 -3.4(4) . . . . ?
N1 C10 C16 C15 -179.6(3) . . . . ?
N1 C10 C16 C17 0.9(5) . . . . ?
O4 C23 C25 C26 180.0(3) . . . . ?
N2 C42 C41 C40 -170.3(3) . . . . ?
N2 C43 C49 C50 1.5(4) . . . . ?
N2 C43 C49 C48 -179.3(3) . . . . ?
C7 C8 C9 O1 -14.3(4) . . . . ?
C7 C8 C9 N1 166.9(3) . . . . ?
C7 C6 C1 C2 -179.2(3) . . . . ?
C7 C6 C5 C4 178.4(3) . . . . ?
C8 C7 C6 C1 -167.6(3) . . . . ?
C8 C7 C6 C5 13.6(4) . . . . ?
C19 C27 C28 C29 178.4(3) . . . . ?
C19 C27 C33 C32 -178.4(3) . . . . ?
C19 C20 C26 C25 179.7(3) . . . . ?
C19 C20 C21 C22 -179.8(3) . . . . ?
C60 C66 C65 C63 0.0(4) . . . . ?
C60 C52 C51 O6 28.5(4) . . . . ?
C60 C52 C51 N2 -151.8(2) . . . . ?
C60 C52 C53 C59 -84.2(3) . . . . ?
C60 C52 C53 C54 97.7(3) . . . . ?
C60 C61 C62 C63 -0.7(5) . . . . ?
C6 C7 C8 C9 -178.5(2) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C42 N2 C43 C44 -95.0(3) . . . . ?
C42 N2 C43 C49 83.2(3) . . . . ?
C42 N2 C51 O6 -5.5(4) . . . . ?
C42 N2 C51 C52 174.9(2) . . . . ?
C42 C41 C40 C39 179.0(2) . . . . ?
C41 C40 C39 C34 170.0(3) . . . . ?
C41 C40 C39 C38 -12.3(4) . . . . ?
C27 C19 C18 O2 -38.8(4) . . . . ?
C27 C19 C18 N1 143.1(2) . . . . ?
C27 C19 C20 C26 -86.7(3) . . . . ?
C27 C19 C20 C21 93.1(3) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C10 N1 C9 O1 -4.2(4) . . . . ?
C10 N1 C9 C8 174.6(2) . . . . ?
C10 N1 C18 O2 178.8(3) . . . . ?
C10 N1 C18 C19 -3.2(4) . . . . ?
C66 C60 C52 C51 -69.0(3) . . . . ?
C66 C60 C52 C53 55.4(3) . . . . ?
C66 C60 C61 C62 0.6(5) . . . . ?
C66 C65 C63 O8 -179.2(3) . . . . ?
C66 C65 C63 C62 0.0(5) . . . . ?
C65 C63 C62 C61 0.3(5) . . . . ?
C13 C14 C15 C16 -2.8(5) . . . . ?
C44 C43 C49 C50 179.7(3) . . . . ?
C44 C43 C49 C48 -1.2(5) . . . . ?
C44 C46 C47 C48 0.8(6) . . . . ?
C43 N2 C42 O5 8.9(4) . . . . ?
C43 N2 C42 C41 -169.4(2) . . . . ?
C43 N2 C51 O6 179.5(3) . . . . ?
C43 N2 C51 C52 -0.1(4) . . . . ?
C43 C44 C46 C47 -3.8(5) . . . . ?
C43 C49 C48 C47 -1.9(5) . . . . ?
C9 N1 C10 C11 91.4(3) . . . . ?
C9 N1 C10 C16 -87.5(3) . . . . ?
C9 N1 C18 O2 5.2(4) . . . . ?
C9 N1 C18 C19 -176.8(2) . . . . ?
C18 N1 C10 C11 -82.9(3) . . . . ?
C18 N1 C10 C16 98.2(3) . . . . ?
C18 N1 C9 O1 169.6(3) . . . . ?
C18 N1 C9 C8 -11.6(4) . . . . ?
C18 C19 C27 C28 -109.5(3) . . . . ?
C18 C19 C27 C33 69.9(3) . . . . ?
C18 C19 C20 C26 149.9(3) . . . . ?
C18 C19 C20 C21 -30.3(4) . . . . ?
C14 C13 C11 C10 2.8(4) . . . . ?
C14 C13 C11 C12 -176.5(3) . . . . ?
C14 C15 C16 C10 1.8(5) . . . . ?
C14 C15 C16 C17 -178.6(3) . . . . ?
C28 C27 C33 C32 1.1(4) . . . . ?
C30 C32 C33 C27 -0.8(5) . . . . ?
C52 C60 C66 C65 179.2(3) . . . . ?
C52 C60 C61 C62 -178.9(3) . . . . ?
C52 C53 C54 C55 177.3(3) . . . . ?
C59 C58 C56 O7 177.8(3) . . . . ?
C59 C58 C56 C55 -1.7(5) . . . . ?
C59 C53 C54 C55 -0.9(5) . . . . ?
C20 C19 C27 C28 127.6(3) . . . . ?
C20 C19 C27 C33 -53.0(4) . . . . ?
C20 C19 C18 O2 86.2(3) . . . . ?
C20 C19 C18 N1 -91.9(3) . . . . ?
C20 C26 C25 C23 0.3(6) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C11 C10 C16 C15 1.6(4) . . . . ?
C11 C10 C16 C17 -177.9(3) . . . . ?
C11 C13 C14 C15 0.4(5) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C37 C38 C39 C40 -176.2(3) . . . . ?
C37 C38 C39 C34 1.5(4) . . . . ?
C22 C23 C25 C26 -0.3(5) . . . . ?
C51 N2 C42 O5 -166.4(3) . . . . ?
C51 N2 C42 C41 15.3(4) . . . . ?
C51 N2 C43 C44 80.6(3) . . . . ?
C51 N2 C43 C49 -101.2(3) . . . . ?
C51 C52 C53 C59 41.2(3) . . . . ?
C51 C52 C53 C54 -136.9(3) . . . . ?
C61 C60 C66 C65 -0.3(4) . . . . ?
C61 C60 C52 C51 110.5(3) . . . . ?
C61 C60 C52 C53 -125.1(3) . . . . ?
C26 C20 C21 C22 0.0(5) . . . . ?
C23 C22 C21 C20 0.0(5) . . . . ?
C38 C37 C36 C35 1.3(5) . . . . ?
C16 C10 C11 C13 -3.9(4) . . . . ?
C16 C10 C11 C12 175.4(3) . . . . ?
C58 C59 C53 C52 -177.7(3) . . . . ?
C58 C59 C53 C54 0.4(4) . . . . ?
C58 C56 C55 C54 1.3(5) . . . . ?
C32 C30 C29 C28 -0.4(5) . . . . ?
C53 C52 C51 O6 -98.7(3) . . . . ?
C53 C52 C51 N2 81.0(3) . . . . ?
C53 C59 C58 C56 0.9(5) . . . . ?
C56 C55 C54 C53 0.1(5) . . . . ?
C35 C34 C39 C40 177.6(3) . . . . ?
C35 C34 C39 C38 -0.1(4) . . . . ?
C39 C34 C35 C36 -0.7(5) . . . . ?
C33 C27 C28 C29 -1.1(4) . . . . ?
C21 C20 C26 C25 -0.2(5) . . . . ?
C21 C22 C23 O4 179.9(3) . . . . ?
C21 C22 C23 C25 0.2(5) . . . . ?
C5 C6 C1 C2 -0.3(4) . . . . ?
C29 C30 C32 C33 0.4(5) . . . . ?
C36 C37 C38 C39 -2.1(5) . . . . ?
C4 C3 C2 C1 -0.2(5) . . . . ?
C46 C44 C43 N2 -177.9(3) . . . . ?
C46 C44 C43 C49 4.0(4) . . . . ?
C46 C47 C48 C49 2.1(6) . . . . ?
C45 C44 C43 N2 3.5(4) . . . . ?
C45 C44 C43 C49 -174.6(3) . . . . ?
C45 C44 C46 C47 174.8(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C50 C49 C48 C47 177.3(3) . . . . ?
C24 O4 C23 C22 6.3(5) . . . . ?
C24 O4 C23 C25 -174.0(3) . . . . ?
C64 O8 C63 C65 -178.3(3) . . . . ?
C64 O8 C63 C62 2.5(5) . . . . ?
C57 O7 C56 C58 -15.4(5) . . . . ?
C57 O7 C56 C55 164.1(3) . . . . ?
C31 O3 C30 C32 178.7(3) . . . . ?
C31 O3 C30 C29 -1.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
