# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_dme-199
_database_code_depnum_ccdc_archive 'CCDC 2483790'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 Cl2 N6 Pd2'
_chemical_formula_sum            'C45 H50 Cl2 N6 Pd2'
_chemical_formula_weight         958.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7938(6)
_cell_length_b                   9.9184(4)
_cell_length_c                   27.8711(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.812(3)
_cell_angle_gamma                90
_cell_volume                     4363.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4130
_cell_measurement_theta_min      3.2500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            102569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.741
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   56.25   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   57.0000  150.0000 123

#__ type_ start__ end____ width___ exp.time_
  2 omega  -83.00   13.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -57.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   16.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00  -15.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -75.00  -30.75   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   41.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega  -34.00   65.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000   90.0000 132

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   51.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   86.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000 -150.0000 132

#__ type_ start__ end____ width___ exp.time_
 10 omega  -22.00   23.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   83.0000  144.0000 60

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   51.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   11.00   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   30.50   0.7500   17.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000 -180.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8376
_reflns_number_total             11695
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+4.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0993
_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
 Pd2-H43C = H43D-Pd2 = H13D-Pd1 = Pd1-H13C = Pd1-H13A = Pd1-H13B = Pd1-H15A =
 Pd1-H15B
 2.67 with sigma of 0.04
 C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 Pd1-C15 \\sim Pd1-C15A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 Pd1-C13 \\sim Pd1-C13A
 with sigma of 0.04
 Pd2-C45 \\sim Pd2-C45A
 with sigma of 0.04
 Pd1-C14 \\sim Pd1-C14A
 with sigma of 0.04
 Pd2-C43 \\sim Pd2-C43A
 with sigma of 0.04
 Pd2-C44 \\sim Pd2-C44A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C4-C6 \\sim C4-C6A
 with sigma of 0.02
 C9-C6 \\sim C9A-C6A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.02
 C4-C9 \\sim C4-C9A
 with sigma of 0.04
 C4-C8 \\sim C4-C8A
 with sigma of 0.04
 C9-C8 \\sim C9A-C8A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11
 with sigma of 0.04
 C9-C12 \\sim C9A-C12A
 with sigma of 0.04
 C6-C10 \\sim C6A-C10A
 with sigma of 0.04
 C11-C12 \\sim C11-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12A) = Uanis(C12)
Uanis(C13A) = Uanis(C13)
Uanis(C15A) = Uanis(C15)
Uanis(C6) = Uanis(C6A)
Uanis(C8A) = Uanis(C8)
4. Rigid body (RIGU) restrains
 C14, C13, C15, Pd1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C14A, C13A, Pd1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C44, C43, Pd2, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C44A, C45A, Pd2, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C13A, C45A, C14A, C44A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C13, C43, C44, C45, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C44, C14, C15, C43, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C15A, C14A, C44A, C45A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, C12, C9, C8, C44, C10, C15, C6, C13, C43, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C12A, C8A, C10A, C15A, C9A, C44A, C45A, C6A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C44A)=
 Sof(H44A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44)=
 FVAR(1)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14)=
 FVAR(2)
 Sof(H11A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C6A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(C9)=Sof(H9)=Sof(C6)=Sof(C10)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(H11)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C44(H44), C44A(H44A), C14A(H14A)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C16(H16A,H16B), C45(H45A,H45B), C43(H43A,H43B), C45A(H45C,
 H45D), C15A(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C19(H19), C36(H36), C38(H38), C25(H25), C20(H20), C22(H22),
 C27(H27), C26(H26), C21(H21), C9(H9), C11(H11), C11(H11A), C9A(H9A)
6.d X=CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C43A(H43C,H43D), C13A(H13C,H13D)
6.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C3(H3A,H3B,H3C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C8A(H8AA,H8AB,H8AC), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd 0.49133(2) 0.64269(2) 0.33375(2) 0.04401(7) Uani 1 1 d D U . . .
Pd1 Pd 0.89658(2) 0.83217(3) 0.36201(2) 0.04863(8) Uani 1 1 d D U . . .
Cl1 Cl 0.77526(7) 0.93879(11) 0.32592(4) 0.0791(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42213(10) 0.44143(11) 0.35479(3) 0.0931(4) Uani 1 1 d . . . . .
N4 N 0.47014(15) 0.7903(3) 0.42923(8) 0.0451(6) Uani 1 1 d . . . . .
N6 N 0.54716(16) 0.6994(3) 0.48148(9) 0.0504(6) Uani 1 1 d . . . . .
N1 N 0.91629(16) 0.5618(3) 0.31431(9) 0.0504(6) Uani 1 1 d . . . . .
N5 N 0.49026(17) 0.7958(3) 0.47621(9) 0.0544(7) Uani 1 1 d . . . . .
N3 N 0.80551(18) 0.4512(3) 0.31514(9) 0.0571(7) Uani 1 1 d . . . . .
N2 N 0.8822(2) 0.4470(3) 0.29817(10) 0.0628(8) Uani 1 1 d . . . . .
C32 C 0.51152(18) 0.6943(3) 0.40412(10) 0.0406(6) Uani 1 1 d . U . . .
C2 C 0.86393(18) 0.6414(3) 0.34088(10) 0.0423(6) Uani 1 1 d . U . . .
C31 C 0.56253(17) 0.6350(3) 0.43961(10) 0.0424(6) Uani 1 1 d . . . . .
C1 C 0.79130(18) 0.5641(3) 0.34137(10) 0.0438(6) Uani 1 1 d . . . . .
C17 C 0.71345(17) 0.5529(3) 0.42033(10) 0.0424(6) Uani 1 1 d . . . . .
C30 C 0.62243(18) 0.5198(3) 0.43731(11) 0.0459(7) Uani 1 1 d . . . . .
H30A H 0.5978 0.4525 0.4158 0.055 Uiso 1 1 calc R U . . .
H30B H 0.6275 0.4794 0.4690 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7553(2) 0.6630(3) 0.45037(11) 0.0497(7) Uani 1 1 d . . . . .
C16 C 0.71000(18) 0.5885(4) 0.36584(10) 0.0477(7) Uani 1 1 d . . . . .
H16A H 0.6658 0.5354 0.3500 0.057 Uiso 1 1 calc R U . . .
H16B H 0.6948 0.6828 0.3622 0.057 Uiso 1 1 calc R U . . .
C18 C 0.76793(19) 0.4309(4) 0.43354(11) 0.0497(7) Uani 1 1 d . . . . .
C34 C 0.4061(2) 0.8816(3) 0.41091(11) 0.0489(7) Uani 1 1 d . . . . .
C35 C 0.3224(2) 0.8395(3) 0.41155(12) 0.0538(8) Uani 1 1 d . . . . .
C28 C 0.7342(3) 0.7982(4) 0.45400(13) 0.0632(9) Uani 1 1 d . . . . .
H28 H 0.6914 0.8352 0.4345 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8318(2) 0.4679(4) 0.46701(11) 0.0575(9) Uani 1 1 d . . . . .
C24 C 0.8231(2) 0.6115(4) 0.47781(11) 0.0559(8) Uani 1 1 d . . . . .
C45 C 0.4767(10) 0.6226(11) 0.2560(3) 0.070(3) Uani 0.720(10) 1 d D U P A 1
H45A H 0.4834 0.5328 0.2429 0.084 Uiso 0.720(10) 1 calc R U P A 1
H45B H 0.4314 0.6740 0.2405 0.084 Uiso 0.720(10) 1 calc R U P A 1
C39 C 0.4309(2) 1.0053(3) 0.39320(12) 0.0579(8) Uani 1 1 d . . . . .
C19 C 0.7580(2) 0.2990(4) 0.41960(13) 0.0644(9) Uani 1 1 d . . . . .
H19 H 0.7146 0.2737 0.3981 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2624(2) 0.9285(4) 0.39312(13) 0.0661(10) Uani 1 1 d . . . . .
H36 H 0.2055 0.9042 0.3931 0.079 Uiso 1 1 calc R U . . .
C43 C 0.5364(7) 0.8123(11) 0.2997(3) 0.075(3) Uani 0.720(10) 1 d D U P A 1
H43A H 0.4944 0.8772 0.2885 0.090 Uiso 0.720(10) 1 calc R U P A 1
H43B H 0.5869 0.8535 0.3140 0.090 Uiso 0.720(10) 1 calc R U P A 1
C38 C 0.3681(3) 1.0889(4) 0.37472(13) 0.0699(10) Uani 1 1 d . . . . .
H38 H 0.3829 1.1720 0.3620 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5834(3) 0.6749(5) 0.52980(11) 0.0710(11) Uani 1 1 d . . . . .
H33A H 0.6429 0.6951 0.5303 0.106 Uiso 1 1 calc R U . . .
H33B H 0.5753 0.5821 0.5383 0.106 Uiso 1 1 calc R U . . .
H33C H 0.5557 0.7316 0.5524 0.106 Uiso 1 1 calc R U . . .
C37 C 0.2843(3) 1.0523(4) 0.37470(14) 0.0691(10) Uani 1 1 d . . . . .
C41 C 0.2984(3) 0.7058(4) 0.43160(17) 0.0767(11) Uani 1 1 d . . . . .
H41A H 0.3233 0.6353 0.4131 0.115 Uiso 1 1 calc R U . . .
H41B H 0.2379 0.6966 0.4302 0.115 Uiso 1 1 calc R U . . .
H41C H 0.3186 0.6995 0.4644 0.115 Uiso 1 1 calc R U . . .
C25 C 0.8687(3) 0.6955(6) 0.50971(13) 0.0817(13) Uani 1 1 d . . . . .
H25 H 0.9149 0.6623 0.5276 0.098 Uiso 1 1 calc R U . . .
C15 C 1.0040(19) 0.767(3) 0.4076(13) 0.077(2) Uani 0.222(9) 1 d D U P B 1
H15A H 0.9648 0.7635 0.4318 0.092 Uiso 0.222(9) 1 calc DR U P B 1
H15B H 1.0340 0.6895 0.3997 0.092 Uiso 0.222(9) 1 calc DR U P B 1
C3 C 0.7489(3) 0.3408(5) 0.30010(15) 0.0832(13) Uani 1 1 d . . . . .
H3A H 0.7429 0.3396 0.2657 0.125 Uiso 1 1 calc R U . . .
H3B H 0.6943 0.3538 0.3136 0.125 Uiso 1 1 calc R U . . .
H3C H 0.7723 0.2565 0.3111 0.125 Uiso 1 1 calc R U . . .
C20 C 0.8149(3) 0.2037(5) 0.43858(17) 0.0883(14) Uani 1 1 d . . . . .
H20 H 0.8104 0.1138 0.4293 0.106 Uiso 1 1 calc R U . . .
C13 C 0.9676(14) 0.996(2) 0.3995(9) 0.0749(16) Uani 0.222(9) 1 d D U P B 1
H13A H 0.9306 0.9792 0.4241 0.090 Uiso 0.222(9) 1 calc DR U P B 1
H13B H 0.9708 1.0818 0.3863 0.090 Uiso 0.222(9) 1 calc DR U P B 1
C22 C 0.8863(3) 0.3722(6) 0.48590(15) 0.0817(13) Uani 1 1 d . . . . .
H22 H 0.9282 0.3960 0.5085 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7785(3) 0.8774(5) 0.48734(16) 0.0842(13) Uani 1 1 d . . . . .
H27 H 0.7627 0.9670 0.4913 0.101 Uiso 1 1 calc R U . . .
C26 C 0.8441(4) 0.8271(6) 0.51417(16) 0.0932(16) Uani 1 1 d . . . . .
H26 H 0.8730 0.8828 0.5360 0.112 Uiso 1 1 calc R U . . .
C21 C 0.8779(3) 0.2428(6) 0.47109(18) 0.0995(18) Uani 1 1 d . . . . .
H21 H 0.9157 0.1784 0.4832 0.119 Uiso 1 1 calc R U . . .
C40 C 0.5233(3) 1.0496(5) 0.39572(17) 0.0838(12) Uani 1 1 d . . . . .
H40A H 0.5423 1.0560 0.4287 0.126 Uiso 1 1 calc R U . . .
H40B H 0.5285 1.1360 0.3806 0.126 Uiso 1 1 calc R U . . .
H40C H 0.5572 0.9848 0.3795 0.126 Uiso 1 1 calc R U . . .
C14 C 1.0186(10) 0.892(2) 0.3824(7) 0.076(4) Uani 0.222(9) 1 d D U P B 1
H14 H 1.0643 0.9053 0.3599 0.092 Uiso 0.222(9) 1 calc R U P B 1
C44 C 0.5499(4) 0.6918(8) 0.26796(18) 0.077(2) Uani 0.720(10) 1 d D U P A 1
H44 H 0.6063 0.6592 0.2599 0.093 Uiso 0.720(10) 1 calc R U P A 1
C42 C 0.2167(4) 1.1496(6) 0.3554(2) 0.113(2) Uani 1 1 d . . . . .
H42A H 0.1710 1.0994 0.3405 0.170 Uiso 1 1 calc R U . . .
H42B H 0.2408 1.2083 0.3321 0.170 Uiso 1 1 calc R U . . .
H42C H 0.1956 1.2022 0.3814 0.170 Uiso 1 1 calc R U . . .
C43A C 0.5582(15) 0.805(3) 0.2955(8) 0.060(5) Uani 0.280(10) 1 d D U P A 2
H43C H 0.6041 0.7469 0.3004 0.072 Uiso 0.280(10) 1 calc DR U P A 2
H43D H 0.5605 0.8921 0.3074 0.072 Uiso 0.280(10) 1 calc DR U P A 2
C45A C 0.496(3) 0.624(2) 0.2554(9) 0.066(7) Uani 0.280(10) 1 d D U P A 2
H45C H 0.5511 0.6044 0.2424 0.079 Uiso 0.280(10) 1 calc R U P A 2
H45D H 0.4498 0.5758 0.2394 0.079 Uiso 0.280(10) 1 calc R U P A 2
C44A C 0.4810(8) 0.7566(14) 0.2685(4) 0.062(4) Uani 0.280(10) 1 d D U P A 2
H44A H 0.4326 0.8120 0.2577 0.075 Uiso 0.280(10) 1 calc R U P A 2
C13A C 0.9679(4) 1.0204(6) 0.3770(2) 0.0749(16) Uani 0.778(9) 1 d D U P B 2
H13C H 0.9748 1.0012 0.3446 0.090 Uiso 0.778(9) 1 calc DR U P B 2
H13D H 0.9497 1.1053 0.3862 0.090 Uiso 0.778(9) 1 calc DR U P B 2
C14A C 0.9850(4) 0.9215(7) 0.4116(2) 0.0786(18) Uani 0.778(9) 1 d D U P B 2
H14A H 0.9699 0.9362 0.4450 0.094 Uiso 0.778(9) 1 calc R U P B 2
C15A C 1.0127(5) 0.7933(8) 0.3965(3) 0.077(2) Uani 0.778(9) 1 d D U P B 2
H15C H 1.0134 0.7224 0.4204 0.092 Uiso 0.778(9) 1 calc R U P B 2
H15D H 1.0617 0.7921 0.3763 0.092 Uiso 0.778(9) 1 calc R U P B 2
C4 C 1.00330(19) 0.5879(4) 0.30337(11) 0.0556(8) Uani 1 1 d D . . . .
C5 C 1.0194(2) 0.6792(4) 0.26744(11) 0.0602(9) Uani 1 1 d . . . . .
C7 C 0.9498(2) 0.7410(5) 0.23728(13) 0.0714(11) Uani 1 1 d . . . . .
H7A H 0.9133 0.6713 0.2246 0.107 Uiso 1 1 calc R U . . .
H7B H 0.9736 0.7902 0.2113 0.107 Uiso 1 1 calc R U . . .
H7C H 0.9176 0.8013 0.2566 0.107 Uiso 1 1 calc R U . . .
C9 C 1.1551(9) 0.583(2) 0.3234(6) 0.078(4) Uani 0.459(19) 1 d D U P C 1
H9 H 1.1998 0.5432 0.3407 0.094 Uiso 0.459(19) 1 calc R U P C 1
C6 C 1.0724(8) 0.541(2) 0.3323(8) 0.064(3) Uani 0.459(19) 1 d D U P C 1
C10 C 1.1725(7) 0.680(2) 0.2903(6) 0.074(4) Uani 0.459(19) 1 d D U P C 1
C8 C 1.0585(13) 0.435(3) 0.3702(10) 0.091(4) Uani 0.459(19) 1 d D U P C 1
H8A H 1.0062 0.4533 0.3856 0.136 Uiso 0.459(19) 1 calc R U P C 1
H8B H 1.1044 0.4382 0.3936 0.136 Uiso 0.459(19) 1 calc R U P C 1
H8C H 1.0561 0.3479 0.3556 0.136 Uiso 0.459(19) 1 calc R U P C 1
C11 C 1.1040(2) 0.7107(6) 0.26040(14) 0.0846(14) Uani 1 1 d D . . . .
H11 H 1.1156 0.7576 0.2325 0.102 Uiso 0.459(19) 1 calc R U P C 1
H11A H 1.1195 0.7806 0.2402 0.102 Uiso 0.541(19) 1 calc R U P C 2
C12 C 1.2601(8) 0.739(3) 0.2822(7) 0.101(4) Uani 0.459(19) 1 d D U P C 1
H12A H 1.2631 0.8284 0.2951 0.152 Uiso 0.459(19) 1 calc R U P C 1
H12B H 1.2699 0.7418 0.2484 0.152 Uiso 0.459(19) 1 calc R U P C 1
H12C H 1.3024 0.6834 0.2979 0.152 Uiso 0.459(19) 1 calc R U P C 1
C8A C 1.0337(11) 0.408(3) 0.3665(8) 0.091(4) Uani 0.541(19) 1 d D U P C 2
H8AA H 0.9934 0.4506 0.3868 0.136 Uiso 0.541(19) 1 calc R U P C 2
H8AB H 1.0826 0.3816 0.3855 0.136 Uiso 0.541(19) 1 calc R U P C 2
H8AC H 1.0084 0.3303 0.3516 0.136 Uiso 0.541(19) 1 calc R U P C 2
C6A C 1.0595(8) 0.5054(19) 0.3288(7) 0.064(3) Uani 0.541(19) 1 d D U P C 2
C9A C 1.1432(7) 0.5363(16) 0.3192(5) 0.070(4) Uani 0.541(19) 1 d D U P C 2
H9A H 1.1860 0.4912 0.3362 0.084 Uiso 0.541(19) 1 calc R U P C 2
C10A C 1.1656(7) 0.6305(17) 0.2856(5) 0.077(4) Uani 0.541(19) 1 d D U P C 2
C12A C 1.2603(6) 0.658(2) 0.2797(5) 0.101(4) Uani 0.541(19) 1 d D U P C 2
H12D H 1.2671 0.7348 0.2591 0.152 Uiso 0.541(19) 1 calc R U P C 2
H12E H 1.2864 0.5808 0.2657 0.152 Uiso 0.541(19) 1 calc R U P C 2
H12F H 1.2867 0.6761 0.3105 0.152 Uiso 0.541(19) 1 calc R U P C 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
Pd2 Cl2 2.3586(10) . ?
Pd2 C32 2.042(3) . ?
Pd2 C45 2.181(9) . ?
Pd2 C43 2.069(8) . ?
Pd2 C44 2.136(5) . ?
Pd2 C43A 2.214(18) . ?
Pd2 C45A 2.19(2) . ?
Pd2 C44A 2.144(10) . ?
Pd1 Cl1 2.3831(10) . ?
Pd1 C2 2.043(3) . ?
Pd1 C15 2.19(2) . ?
Pd1 C13 2.217(17) . ?
Pd1 C14 2.078(16) . ?
Pd1 C13A 2.213(5) . ?
Pd1 C14A 2.127(5) . ?
Pd1 C15A 2.079(7) . ?
N4 N5 1.339(3) . ?
N4 C32 1.361(4) . ?
N4 C34 1.439(4) . ?
N6 N5 1.317(4) . ?
N6 C31 1.359(4) . ?
N6 C33 1.467(4) . ?
N1 N2 1.332(4) . ?
N1 C2 1.376(4) . ?
N1 C4 1.440(4) . ?
N3 N2 1.315(4) . ?
N3 C1 1.360(4) . ?
N3 C3 1.467(5) . ?
C32 C31 1.386(4) . ?
C2 C1 1.380(4) . ?
C31 C30 1.486(4) . ?
C1 C16 1.493(4) . ?
C17 C30 1.563(4) . ?
C17 C29 1.515(4) . ?
C17 C16 1.558(4) . ?
C17 C18 1.523(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 C28 1.386(5) . ?
C29 C24 1.393(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C23 1.401(5) . ?
C18 C19 1.373(5) . ?
C34 C35 1.387(5) . ?
C34 C39 1.383(5) . ?
C35 C36 1.382(5) . ?
C35 C41 1.492(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.388(6) . ?
C23 C24 1.463(5) . ?
C23 C22 1.375(5) . ?
C24 C25 1.401(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.376(13) . ?
C39 C38 1.381(5) . ?
C39 C40 1.523(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.397(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.506(11) . ?
C38 H38 0.9300 . ?
C38 C37 1.372(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 C42 1.525(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.369(7) . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C15 C14 1.448(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C13 H13A 0.9300 . ?
C13 H13B 0.9300 . ?
C13 C14 1.403(17) . ?
C22 H22 0.9300 . ?
C22 C21 1.354(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.355(7) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C14 H14 0.9800 . ?
C44 H44 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43A H43C 0.9300 . ?
C43A H43D 0.9300 . ?
C43A C44A 1.492(18) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C44A 1.39(2) . ?
C44A H44A 0.9800 . ?
C13A H13C 0.9300 . ?
C13A H13D 0.9300 . ?
C13A C14A 1.397(8) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.413(11) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C4 C5 1.380(5) . ?
C4 C6 1.415(11) . ?
C4 C6A 1.385(10) . ?
C5 C7 1.494(5) . ?
C5 C11 1.392(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C6 1.401(11) . ?
C9 C10 1.368(13) . ?
C6 C8 1.505(11) . ?
C10 C11 1.379(12) . ?
C10 C12 1.526(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11 0.9300 . ?
C11 H11A 0.9300 . ?
C11 C10A 1.425(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A C6A 1.493(10) . ?
C6A C9A 1.391(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.376(11) . ?
C10A C12A 1.535(11) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?

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
C32 Pd2 Cl2 91.88(8) . . ?
C32 Pd2 C45 170.2(3) . . ?
C32 Pd2 C43 101.0(3) . . ?
C32 Pd2 C44 135.1(2) . . ?
C32 Pd2 C43A 102.6(5) . . ?
C32 Pd2 C45A 165.3(8) . . ?
C32 Pd2 C44A 133.5(4) . . ?
C45 Pd2 Cl2 97.7(3) . . ?
C43 Pd2 Cl2 166.2(3) . . ?
C43 Pd2 C45 69.2(3) . . ?
C43 Pd2 C44 41.9(3) . . ?
C44 Pd2 Cl2 128.5(2) . . ?
C44 Pd2 C45 37.2(4) . . ?
C43A Pd2 Cl2 164.9(6) . . ?
C45A Pd2 Cl2 101.9(6) . . ?
C45A Pd2 C43A 63.3(7) . . ?
C44A Pd2 Cl2 129.3(4) . . ?
C44A Pd2 C43A 40.0(6) . . ?
C44A Pd2 C45A 37.4(6) . . ?
C2 Pd1 Cl1 95.58(8) . . ?
C2 Pd1 C15 94.4(8) . . ?
C2 Pd1 C13 159.0(7) . . ?
C2 Pd1 C14 124.5(6) . . ?
C2 Pd1 C13A 163.29(17) . . ?
C2 Pd1 C14A 136.7(2) . . ?
C2 Pd1 C15A 99.9(2) . . ?
C15 Pd1 Cl1 167.4(10) . . ?
C15 Pd1 C13 64.6(9) . . ?
C13 Pd1 Cl1 105.2(6) . . ?
C14 Pd1 Cl1 135.7(6) . . ?
C14 Pd1 C15 39.6(6) . . ?
C14 Pd1 C13 38.0(5) . . ?
C13A Pd1 Cl1 95.92(17) . . ?
C14A Pd1 Cl1 126.3(2) . . ?
C14A Pd1 C13A 37.5(2) . . ?
C15A Pd1 Cl1 164.3(2) . . ?
C15A Pd1 C13A 68.5(3) . . ?
C15A Pd1 C14A 39.2(3) . . ?
N5 N4 C32 115.4(2) . . ?
N5 N4 C34 117.6(2) . . ?
C32 N4 C34 127.0(2) . . ?
N5 N6 C31 112.6(2) . . ?
N5 N6 C33 117.9(3) . . ?
C31 N6 C33 129.5(3) . . ?
N2 N1 C2 115.4(3) . . ?
N2 N1 C4 117.4(3) . . ?
C2 N1 C4 127.2(3) . . ?
N6 N5 N4 102.7(2) . . ?
N2 N3 C1 112.9(3) . . ?
N2 N3 C3 115.7(3) . . ?
C1 N3 C3 131.2(3) . . ?
N3 N2 N1 102.6(2) . . ?
N4 C32 Pd2 127.3(2) . . ?
N4 C32 C31 102.0(2) . . ?
C31 C32 Pd2 130.4(2) . . ?
N1 C2 Pd1 122.4(2) . . ?
N1 C2 C1 101.6(3) . . ?
C1 C2 Pd1 135.5(2) . . ?
N6 C31 C32 107.3(3) . . ?
N6 C31 C30 122.0(3) . . ?
C32 C31 C30 130.6(3) . . ?
N3 C1 C2 107.5(3) . . ?
N3 C1 C16 122.6(3) . . ?
C2 C1 C16 129.9(3) . . ?
C29 C17 C30 111.9(2) . . ?
C29 C17 C16 112.1(2) . . ?
C29 C17 C18 101.9(2) . . ?
C16 C17 C30 109.8(2) . . ?
C18 C17 C30 106.1(2) . . ?
C18 C17 C16 114.7(2) . . ?
C31 C30 C17 116.4(2) . . ?
C31 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C17 C30 H30A 108.2 . . ?
C17 C30 H30B 108.2 . . ?
H30A C30 H30B 107.3 . . ?
C28 C29 C17 129.5(3) . . ?
C28 C29 C24 119.7(3) . . ?
C24 C29 C17 110.7(3) . . ?
C1 C16 C17 113.9(2) . . ?
C1 C16 H16A 108.8 . . ?
C1 C16 H16B 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C23 C18 C17 110.0(3) . . ?
C19 C18 C17 129.1(3) . . ?
C19 C18 C23 120.8(3) . . ?
C35 C34 N4 117.7(3) . . ?
C39 C34 N4 118.7(3) . . ?
C39 C34 C35 123.6(3) . . ?
C34 C35 C41 121.7(3) . . ?
C36 C35 C34 116.4(3) . . ?
C36 C35 C41 121.9(3) . . ?
C29 C28 H28 120.7 . . ?
C29 C28 C27 118.7(4) . . ?
C27 C28 H28 120.7 . . ?
C18 C23 C24 108.8(3) . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 C24 130.9(4) . . ?
C29 C24 C23 108.6(3) . . ?
C29 C24 C25 120.1(4) . . ?
C25 C24 C23 131.2(4) . . ?
Pd2 C45 H45A 116.7 . . ?
Pd2 C45 H45B 116.7 . . ?
H45A C45 H45B 113.7 . . ?
C44 C45 Pd2 69.7(4) . . ?
C44 C45 H45A 116.7 . . ?
C44 C45 H45B 116.7 . . ?
C34 C39 C40 121.5(3) . . ?
C38 C39 C34 117.2(3) . . ?
C38 C39 C40 121.3(4) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.1(4) . . ?
C20 C19 H19 120.9 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
Pd2 C43 H43A 116.5 . . ?
Pd2 C43 H43B 116.5 . . ?
H43A C43 H43B 113.4 . . ?
C44 C43 Pd2 71.4(4) . . ?
C44 C43 H43A 116.5 . . ?
C44 C43 H43B 116.5 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.5(4) . . ?
C37 C38 H38 119.2 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 C42 120.9(4) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C42 119.9(4) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.6 . . ?
Pd1 C15 H15A 84.7 . . ?
Pd1 C15 H15B 119.8 . . ?
H15A C15 H15B 120.0 . . ?
C14 C15 Pd1 66.1(10) . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
Pd1 C13 H13A 84.0 . . ?
Pd1 C13 H13B 121.1 . . ?
H13A C13 H13B 120.0 . . ?
C14 C13 Pd1 65.6(9) . . ?
C14 C13 H13A 120.0 . . ?
C14 C13 H13B 120.0 . . ?
C23 C22 H22 120.5 . . ?
C21 C22 C23 119.0(4) . . ?
C21 C22 H22 120.5 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Pd1 C14 H14 124.0 . . ?
C15 C14 Pd1 74.3(11) . . ?
C15 C14 H14 124.0 . . ?
C13 C14 Pd1 76.4(10) . . ?
C13 C14 C15 111(2) . . ?
C13 C14 H14 124.0 . . ?
Pd2 C44 H44 122.9 . . ?
C45 C44 Pd2 73.2(5) . . ?
C45 C44 C43 113.9(8) . . ?
C45 C44 H44 122.9 . . ?
C43 C44 Pd2 66.6(4) . . ?
C43 C44 H44 122.9 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Pd2 C43A H43C 82.2 . . ?
Pd2 C43A H43D 121.3 . . ?
H43C C43A H43D 120.0 . . ?
C44A C43A Pd2 67.5(7) . . ?
C44A C43A H43C 120.0 . . ?
C44A C43A H43D 120.0 . . ?
Pd2 C45A H45C 116.7 . . ?
Pd2 C45A H45D 116.7 . . ?
H45C C45A H45D 113.7 . . ?
C44A C45A Pd2 69.3(10) . . ?
C44A C45A H45C 116.7 . . ?
C44A C45A H45D 116.7 . . ?
Pd2 C44A H44A 126.3 . . ?
C43A C44A Pd2 72.5(9) . . ?
C43A C44A H44A 126.3 . . ?
C45A C44A Pd2 73.3(11) . . ?
C45A C44A C43A 106.8(19) . . ?
C45A C44A H44A 126.3 . . ?
Pd1 C13A H13C 73.7 . . ?
Pd1 C13A H13D 131.0 . . ?
H13C C13A H13D 120.0 . . ?
C14A C13A Pd1 67.9(3) . . ?
C14A C13A H13C 120.0 . . ?
C14A C13A H13D 120.0 . . ?
Pd1 C14A H14A 120.3 . . ?
C13A C14A Pd1 74.6(3) . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 118.7(6) . . ?
C15A C14A Pd1 68.5(4) . . ?
C15A C14A H14A 120.3 . . ?
Pd1 C15A H15C 116.4 . . ?
Pd1 C15A H15D 116.4 . . ?
C14A C15A Pd1 72.2(4) . . ?
C14A C15A H15C 116.4 . . ?
C14A C15A H15D 116.4 . . ?
H15C C15A H15D 113.3 . . ?
C5 C4 N1 118.1(3) . . ?
C5 C4 C6 118.3(7) . . ?
C5 C4 C6A 129.0(6) . . ?
C6 C4 N1 122.9(7) . . ?
C6A C4 N1 112.7(6) . . ?
C4 C5 C7 121.9(3) . . ?
C4 C5 C11 116.7(3) . . ?
C11 C5 C7 121.4(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C10 C9 C6 122.5(11) . . ?
C4 C6 C8 120.2(11) . . ?
C9 C6 C4 120.5(11) . . ?
C9 C6 C8 119.2(11) . . ?
C9 C10 C11 113.2(10) . . ?
C9 C10 C12 125.0(11) . . ?
C11 C10 C12 121.5(12) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C11 H11 116.4 . . ?
C5 C11 H11A 121.7 . . ?
C5 C11 C10A 116.7(7) . . ?
C10 C11 C5 127.1(7) . . ?
C10 C11 H11 116.4 . . ?
C10A C11 H11A 121.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
C4 C6A C8A 123.8(11) . . ?
C4 C6A C9A 111.6(9) . . ?
C9A C6A C8A 124.1(9) . . ?
C6A C9A H9A 118.4 . . ?
C10A C9A C6A 123.2(9) . . ?
C10A C9A H9A 118.4 . . ?
C11 C10A C12A 120.0(9) . . ?
C9A C10A C11 121.8(9) . . ?
C9A C10A C12A 117.9(9) . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
Pd2 C32 C31 N6 -174.0(2) . . . . ?
Pd2 C32 C31 C30 3.8(5) . . . . ?
Pd2 C45 C44 C43 -54.1(6) . . . . ?
Pd2 C43 C44 C45 57.6(7) . . . . ?
Pd2 C43A C44A C45A -65.9(14) . . . . ?
Pd2 C45A C44A C43A 65.3(12) . . . . ?
Pd1 C2 C1 N3 170.4(2) . . . . ?
Pd1 C2 C1 C16 -11.1(5) . . . . ?
Pd1 C15 C14 C13 68.1(15) . . . . ?
Pd1 C13 C14 C15 -66.8(15) . . . . ?
Pd1 C13A C14A C15A 54.3(5) . . . . ?
N4 C32 C31 N6 0.1(3) . . . . ?
N4 C32 C31 C30 177.9(3) . . . . ?
N4 C34 C35 C36 -179.1(3) . . . . ?
N4 C34 C35 C41 1.5(5) . . . . ?
N4 C34 C39 C38 178.3(3) . . . . ?
N4 C34 C39 C40 -4.0(5) . . . . ?
N6 C31 C30 C17 -98.9(3) . . . . ?
N1 C2 C1 N3 -1.3(3) . . . . ?
N1 C2 C1 C16 177.2(3) . . . . ?
N1 C4 C5 C7 -5.5(6) . . . . ?
N1 C4 C5 C11 174.9(4) . . . . ?
N1 C4 C6 C9 -172.0(15) . . . . ?
N1 C4 C6 C8 13(3) . . . . ?
N1 C4 C6A C8A -5(2) . . . . ?
N1 C4 C6A C9A -177.5(11) . . . . ?
N5 N4 C32 Pd2 174.1(2) . . . . ?
N5 N4 C32 C31 -0.1(3) . . . . ?
N5 N4 C34 C35 -88.6(4) . . . . ?
N5 N4 C34 C39 92.1(4) . . . . ?
N5 N6 C31 C32 0.0(4) . . . . ?
N5 N6 C31 C30 -178.0(3) . . . . ?
N3 C1 C16 C17 98.8(3) . . . . ?
N2 N1 C2 Pd1 -171.9(2) . . . . ?
N2 N1 C2 C1 1.3(3) . . . . ?
N2 N1 C4 C5 103.4(4) . . . . ?
N2 N1 C4 C6 -86.5(14) . . . . ?
N2 N1 C4 C6A -71.2(11) . . . . ?
N2 N3 C1 C2 1.1(4) . . . . ?
N2 N3 C1 C16 -177.5(3) . . . . ?
C32 N4 N5 N6 0.2(3) . . . . ?
C32 N4 C34 C35 89.1(4) . . . . ?
C32 N4 C34 C39 -90.2(4) . . . . ?
C32 C31 C30 C17 83.6(4) . . . . ?
C2 N1 N2 N3 -0.6(4) . . . . ?
C2 N1 C4 C5 -78.3(4) . . . . ?
C2 N1 C4 C6 91.8(15) . . . . ?
C2 N1 C4 C6A 107.1(11) . . . . ?
C2 C1 C16 C17 -79.5(4) . . . . ?
C31 N6 N5 N4 -0.1(3) . . . . ?
C1 N3 N2 N1 -0.3(4) . . . . ?
C17 C29 C28 C27 174.7(3) . . . . ?
C17 C29 C24 C23 1.5(3) . . . . ?
C17 C29 C24 C25 -177.5(3) . . . . ?
C17 C18 C23 C24 0.4(3) . . . . ?
C17 C18 C23 C22 176.9(3) . . . . ?
C17 C18 C19 C20 -177.1(3) . . . . ?
C30 C17 C29 C28 -66.8(4) . . . . ?
C30 C17 C29 C24 111.9(3) . . . . ?
C30 C17 C16 C1 -155.1(3) . . . . ?
C30 C17 C18 C23 -116.9(3) . . . . ?
C30 C17 C18 C19 58.7(4) . . . . ?
C29 C17 C30 C31 55.0(3) . . . . ?
C29 C17 C16 C1 79.9(3) . . . . ?
C29 C17 C18 C23 0.4(3) . . . . ?
C29 C17 C18 C19 175.9(3) . . . . ?
C29 C28 C27 C26 3.7(6) . . . . ?
C29 C24 C25 C26 1.6(5) . . . . ?
C16 C17 C30 C31 -70.2(3) . . . . ?
C16 C17 C29 C28 57.0(4) . . . . ?
C16 C17 C29 C24 -124.3(3) . . . . ?
C16 C17 C18 C23 121.7(3) . . . . ?
C16 C17 C18 C19 -62.7(4) . . . . ?
C18 C17 C30 C31 165.3(3) . . . . ?
C18 C17 C29 C28 -179.9(3) . . . . ?
C18 C17 C29 C24 -1.1(3) . . . . ?
C18 C17 C16 C1 -35.7(4) . . . . ?
C18 C23 C24 C29 -1.2(3) . . . . ?
C18 C23 C24 C25 177.6(3) . . . . ?
C18 C23 C22 C21 1.0(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C34 N4 N5 N6 178.1(3) . . . . ?
C34 N4 C32 Pd2 -3.6(4) . . . . ?
C34 N4 C32 C31 -177.9(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C34 C39 C38 C37 1.2(6) . . . . ?
C35 C34 C39 C38 -0.9(5) . . . . ?
C35 C34 C39 C40 176.8(3) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
C35 C36 C37 C42 -178.9(4) . . . . ?
C28 C29 C24 C23 -179.7(3) . . . . ?
C28 C29 C24 C25 1.3(5) . . . . ?
C28 C27 C26 C25 -0.7(7) . . . . ?
C23 C18 C19 C20 -2.0(5) . . . . ?
C23 C24 C25 C26 -177.1(4) . . . . ?
C23 C22 C21 C20 -1.7(7) . . . . ?
C24 C29 C28 C27 -3.9(5) . . . . ?
C24 C23 C22 C21 176.5(4) . . . . ?
C24 C25 C26 C27 -1.9(7) . . . . ?
C39 C34 C35 C36 0.1(5) . . . . ?
C39 C34 C35 C41 -179.2(3) . . . . ?
C39 C38 C37 C36 -0.7(6) . . . . ?
C39 C38 C37 C42 178.0(4) . . . . ?
C19 C18 C23 C24 -175.5(3) . . . . ?
C19 C18 C23 C22 0.9(5) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C33 N6 N5 N4 -179.2(3) . . . . ?
C33 N6 C31 C32 179.0(3) . . . . ?
C33 N6 C31 C30 1.0(5) . . . . ?
C41 C35 C36 C37 179.8(4) . . . . ?
C3 N3 N2 N1 175.5(3) . . . . ?
C3 N3 C1 C2 -173.9(4) . . . . ?
C3 N3 C1 C16 7.4(5) . . . . ?
C22 C23 C24 C29 -177.1(4) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C40 C39 C38 C37 -176.5(4) . . . . ?
C13A C14A C15A Pd1 -57.3(5) . . . . ?
C4 N1 N2 N3 177.9(3) . . . . ?
C4 N1 C2 Pd1 9.7(4) . . . . ?
C4 N1 C2 C1 -177.1(3) . . . . ?
C4 C5 C11 C10 -12.3(13) . . . . ?
C4 C5 C11 C10A 9.5(10) . . . . ?
C4 C6A C9A C10A -5(2) . . . . ?
C5 C4 C6 C9 -2(3) . . . . ?
C5 C4 C6 C8 -176.8(19) . . . . ?
C5 C4 C6A C8A -178.8(15) . . . . ?
C5 C4 C6A C9A 9(2) . . . . ?
C5 C11 C10A C9A -6.8(18) . . . . ?
C5 C11 C10A C12A 179.7(10) . . . . ?
C7 C5 C11 C10 168.0(12) . . . . ?
C7 C5 C11 C10A -170.1(9) . . . . ?
C9 C10 C11 C5 16(2) . . . . ?
C6 C4 C5 C7 -176.1(14) . . . . ?
C6 C4 C5 C11 4.2(14) . . . . ?
C6 C9 C10 C11 -12(3) . . . . ?
C6 C9 C10 C12 174.3(19) . . . . ?
C10 C9 C6 C4 6(3) . . . . ?
C10 C9 C6 C8 -179(2) . . . . ?
C12 C10 C11 C5 -170.5(12) . . . . ?
C8A C6A C9A C10A -177.1(19) . . . . ?
C6A C4 C5 C7 168.0(13) . . . . ?
C6A C4 C5 C11 -11.6(14) . . . . ?
C6A C9A C10A C11 4(2) . . . . ?
C6A C9A C10A C12A 178.1(15) . . . . ?


_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_dme-195
_database_code_depnum_ccdc_archive 'CCDC 2483791'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2025-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), C39 H42 N6, 2.5[C2H3N]'
_chemical_formula_sum            'C44 H49.50 I2 N8.50'
_chemical_formula_weight         951.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 N3 H26 I2'
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'
I I -0.4742 1.8119 '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'

_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                   11.9940(7)
_cell_length_b                   12.5245(10)
_cell_length_c                   17.3840(11)
_cell_angle_alpha                110.939(7)
_cell_angle_beta                 105.077(5)
_cell_angle_gamma                96.116(5)
_cell_volume                     2296.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3210
_cell_measurement_theta_min      3.5450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21403
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -37.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.0391  -99.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.0391   37.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.0391  -99.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  6 omega  -63.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -37.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega  -17.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   57.0000    0.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0308564000
_diffrn_orient_matrix_UB_12      -0.0594612000
_diffrn_orient_matrix_UB_13      -0.0231534000
_diffrn_orient_matrix_UB_21      -0.0374986000
_diffrn_orient_matrix_UB_22      0.0150321000
_diffrn_orient_matrix_UB_23      -0.0316103000
_diffrn_orient_matrix_UB_31      0.0398228000
_diffrn_orient_matrix_UB_32      -0.0102249000
_diffrn_orient_matrix_UB_33      -0.0243451000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3823
_reflns_number_total             6367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1757
_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.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C16(H16), C10(H10), C20(H20), C22(H22), C29(H29), C12(H12),
 C9(H9), C8(H8), C7(H7), C11(H11), C36(H36), C34(H34)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C33(H33A,H33B,H33C), C39(H39A,
 H39B,H39C)
;
_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
I1 I 0.55177(5) 0.23400(6) 0.89674(4) 0.0663(3) Uani 1 1 d . . . . .
I2 I 0.87764(5) 0.65897(7) 1.13168(4) 0.0775(3) Uani 1 1 d . . . . .
N1 N 0.8938(5) 0.7254(7) 0.9054(4) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.8202(5) 0.5575(6) 0.8927(4) 0.0527(18) Uani 1 1 d . . . . .
N2 N 0.9177(5) 0.6225(6) 0.8924(4) 0.0506(17) Uani 1 1 d . . . . .
C15 C 0.7370(5) 0.6224(7) 0.9072(4) 0.0396(18) Uani 1 1 d . . . . .
N6 N 0.1375(5) 0.4421(7) 0.6606(4) 0.0538(19) Uani 1 1 d . . . . .
N5 N 0.1181(5) 0.5344(8) 0.7170(4) 0.064(2) Uani 1 1 d . . . . .
C27 C 0.4012(5) 0.5069(7) 0.8452(4) 0.0391(18) Uani 1 1 d . . . . .
H27A H 0.4087 0.4308 0.8457 0.047 Uiso 1 1 calc R U . . .
H27B H 0.3968 0.5560 0.9014 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1535(6) 0.9755(7) 0.9007(6) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.6204(5) 0.5747(8) 0.9113(4) 0.045(2) Uani 1 1 d . . . . .
H14A H 0.6096 0.6259 0.9645 0.054 Uiso 1 1 calc R U . . .
H14B H 0.6207 0.4983 0.9133 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5140(5) 0.5626(7) 0.8321(4) 0.0416(19) Uani 1 1 d . . . . .
C23 C 1.0827(6) 0.8659(7) 0.9765(5) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.5393(5) 0.5623(8) 0.6987(4) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.5302(5) 0.4879(8) 0.7448(4) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.2897(5) 0.4925(6) 0.7769(4) 0.0360(18) Uani 1 1 d . . . . .
C3 C 0.5256(6) 0.6769(9) 0.7482(5) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.5020(6) 0.7840(8) 0.8863(5) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.4921 0.7869 0.9383 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5109(5) 0.6782(7) 0.8258(5) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.5377(6) 0.3761(9) 0.7134(5) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.5309 0.3304 0.7447 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7845(5) 0.7295(8) 0.9147(4) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.7496 0.7938 0.9244 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9796(5) 0.8167(7) 0.9057(5) 0.0402(18) Uani 1 1 d . . . . .
C10 C 0.5326(7) 0.7797(9) 0.7319(6) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.5438 0.7785 0.6807 0.071 Uiso 1 1 calc R U . . .
C20 C 1.0467(7) 0.9268(9) 0.8328(6) 0.069(3) Uani 1 1 d . . . . .
H20 H 1.0319 0.9509 0.7871 0.083 Uiso 1 1 calc R U . . .
C30 C 0.2117(7) 0.6575(8) 0.8673(5) 0.059(2) Uani 1 1 d . . . . .
H30A H 0.2153 0.7304 0.8605 0.088 Uiso 1 1 calc R U . . .
H30B H 0.2793 0.6646 0.9143 0.088 Uiso 1 1 calc R U . . .
H30C H 0.1407 0.6383 0.8798 0.088 Uiso 1 1 calc R U . . .
C24 C 1.1030(7) 0.8387(9) 1.0544(6) 0.069(3) Uani 1 1 d . . . . .
H24A H 1.0283 0.8164 1.0613 0.103 Uiso 1 1 calc R U . . .
H24B H 1.1505 0.9067 1.1048 0.103 Uiso 1 1 calc R U . . .
H24C H 1.1433 0.7754 1.0476 0.103 Uiso 1 1 calc R U . . .
C19 C 0.9598(6) 0.8397(8) 0.8334(6) 0.060(2) Uani 1 1 d . . . . .
C22 C 1.1679(6) 0.9466(7) 0.9713(5) 0.051(2) Uani 1 1 d . . . . .
H22 H 1.2376 0.9822 1.0179 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2417(6) 0.4147(7) 0.6937(5) 0.049(2) Uani 1 1 d . . . . .
H29 H 0.2734 0.3542 0.6644 0.058 Uiso 1 1 calc R U . . .
C25 C 1.2470(7) 1.0538(9) 0.8928(6) 0.075(3) Uani 1 1 d . . . . .
H25A H 1.2762 1.0093 0.8477 0.113 Uiso 1 1 calc R U . . .
H25B H 1.3106 1.0892 0.9470 0.113 Uiso 1 1 calc R U . . .
H25C H 1.2148 1.1140 0.8786 0.113 Uiso 1 1 calc R U . . .
C12 C 0.5076(7) 0.8820(10) 0.8700(6) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.5012 0.9512 0.9109 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5586(7) 0.5135(11) 0.6197(5) 0.078(3) Uani 1 1 d . . . . .
H9 H 0.5664 0.5601 0.5892 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5667(9) 0.3993(12) 0.5850(6) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.5790 0.3685 0.5315 0.097 Uiso 1 1 calc R U . . .
C31 C 0.0500(6) 0.3837(8) 0.5743(5) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.5560(8) 0.3274(10) 0.6319(6) 0.081(3) Uani 1 1 d . . . . .
H7 H 0.5610 0.2493 0.6090 0.097 Uiso 1 1 calc R U . . .
C11 C 0.5227(7) 0.8814(11) 0.7927(7) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.5261 0.9495 0.7825 0.098 Uiso 1 1 calc R U . . .
C17 C 0.8213(7) 0.4423(9) 0.8835(8) 0.085(3) Uani 1 1 d . . . . .
H17A H 0.7577 0.3895 0.8329 0.127 Uiso 1 1 calc R U . . .
H17B H 0.8116 0.4331 0.9341 0.127 Uiso 1 1 calc R U . . .
H17C H 0.8954 0.4250 0.8774 0.127 Uiso 1 1 calc R U . . .
C26 C 0.8451(7) 0.7835(11) 0.7569(6) 0.087(3) Uani 1 1 d . . . . .
H26A H 0.8344 0.6997 0.7346 0.130 Uiso 1 1 calc R U . . .
H26B H 0.8493 0.8098 0.7119 0.130 Uiso 1 1 calc R U . . .
H26C H 0.7796 0.8055 0.7760 0.130 Uiso 1 1 calc R U . . .
C37 C 0.0840(7) 0.3844(10) 0.5031(5) 0.076(3) Uani 1 1 d . . . . .
C36 C -0.0024(7) 0.3250(11) 0.4204(5) 0.091(4) Uani 1 1 d . . . . .
H36 H 0.0165 0.3225 0.3713 0.110 Uiso 1 1 calc R U . . .
C35 C -0.1159(8) 0.2700(10) 0.4108(6) 0.079(3) Uani 1 1 d . . . . .
C38 C 0.2060(7) 0.4355(9) 0.5091(5) 0.078(3) Uani 1 1 d . . . . .
H38A H 0.2340 0.5121 0.5555 0.116 Uiso 1 1 calc R U . . .
H38B H 0.2043 0.4414 0.4552 0.116 Uiso 1 1 calc R U . . .
H38C H 0.2581 0.3859 0.5203 0.116 Uiso 1 1 calc R U . . .
C34 C -0.1451(7) 0.2733(10) 0.4829(6) 0.083(3) Uani 1 1 d . . . . .
H34 H -0.2207 0.2363 0.4760 0.100 Uiso 1 1 calc R U . . .
C32 C -0.0613(7) 0.3324(11) 0.5682(6) 0.082(3) Uani 1 1 d . . . . .
C33 C -0.0988(8) 0.3362(14) 0.6457(7) 0.127(6) Uani 1 1 d . . . . .
H33A H -0.0442 0.3074 0.6803 0.191 Uiso 1 1 calc R U . . .
H33B H -0.1768 0.2881 0.6257 0.191 Uiso 1 1 calc R U . . .
H33C H -0.0990 0.4155 0.6801 0.191 Uiso 1 1 calc R U . . .
C39 C -0.2125(8) 0.2081(11) 0.3242(5) 0.104(4) Uani 1 1 d . . . . .
H39A H -0.2024 0.2449 0.2858 0.157 Uiso 1 1 calc R U . . .
H39B H -0.2883 0.2127 0.3324 0.157 Uiso 1 1 calc R U . . .
H39C H -0.2084 0.1274 0.2993 0.157 Uiso 1 1 calc R U . . .
N4 N 0.2115(4) 0.5660(6) 0.7880(4) 0.0499(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.303(9) . ?
N1 C16 1.366(8) . ?
N1 C18 1.453(10) . ?
N3 N2 1.353(8) . ?
N3 C15 1.370(9) . ?
N3 C17 1.396(12) . ?
C15 C14 1.491(9) . ?
C15 C16 1.347(11) . ?
N6 N5 1.311(9) . ?
N6 C29 1.367(9) . ?
N6 C31 1.456(9) . ?
N5 N4 1.331(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C1 1.563(9) . ?
C27 C28 1.484(9) . ?
C21 C20 1.392(11) . ?
C21 C22 1.374(11) . ?
C21 C25 1.476(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C1 1.563(9) . ?
C1 C5 1.546(9) . ?
C1 C2 1.494(11) . ?
C23 C18 1.388(10) . ?
C23 C24 1.478(11) . ?
C23 C22 1.403(11) . ?
C4 C5 1.443(11) . ?
C4 C3 1.439(12) . ?
C4 C9 1.381(11) . ?
C5 C6 1.332(12) . ?
C28 C29 1.346(9) . ?
C28 N4 1.384(9) . ?
C3 C2 1.398(10) . ?
C3 C10 1.412(12) . ?
C13 H13 0.9300 . ?
C13 C2 1.403(11) . ?
C13 C12 1.354(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.414(12) . ?
C16 H16 0.9300 . ?
C18 C19 1.355(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(13) . ?
C20 H20 0.9300 . ?
C20 C19 1.432(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N4 1.443(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 C26 1.526(11) . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.399(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(15) . ?
C8 H8 0.9300 . ?
C8 C7 1.431(15) . ?
C31 C37 1.403(12) . ?
C31 C32 1.379(11) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C37 C36 1.411(11) . ?
C37 C38 1.496(11) . ?
C36 H36 0.9300 . ?
C36 C35 1.399(13) . ?
C35 C34 1.374(13) . ?
C35 C39 1.509(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C32 1.429(11) . ?
C32 C33 1.513(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
N2 N1 C16 112.1(7) . . ?
N2 N1 C18 119.0(6) . . ?
C16 N1 C18 128.8(8) . . ?
N2 N3 C15 111.3(7) . . ?
N2 N3 C17 118.0(6) . . ?
C15 N3 C17 130.6(7) . . ?
N1 N2 N3 104.6(6) . . ?
N3 C15 C14 123.6(8) . . ?
C16 C15 N3 105.2(6) . . ?
C16 C15 C14 131.2(7) . . ?
N5 N6 C29 112.6(6) . . ?
N5 N6 C31 118.4(6) . . ?
C29 N6 C31 129.0(7) . . ?
N6 N5 N4 103.9(6) . . ?
H27A C27 H27B 107.7 . . ?
C1 C27 H27A 108.9 . . ?
C1 C27 H27B 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C28 C27 C1 113.3(6) . . ?
C20 C21 C25 118.6(8) . . ?
C22 C21 C20 118.4(7) . . ?
C22 C21 C25 123.0(7) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C15 C14 C1 112.9(6) . . ?
H14A C14 H14B 107.8 . . ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
C27 C1 C14 105.7(5) . . ?
C5 C1 C27 112.5(6) . . ?
C5 C1 C14 111.4(6) . . ?
C2 C1 C27 114.3(6) . . ?
C2 C1 C14 110.9(6) . . ?
C2 C1 C5 102.3(6) . . ?
C18 C23 C24 123.3(7) . . ?
C18 C23 C22 115.9(7) . . ?
C22 C23 C24 120.8(7) . . ?
C3 C4 C5 109.5(6) . . ?
C9 C4 C5 117.2(9) . . ?
C9 C4 C3 133.3(9) . . ?
C4 C5 C1 107.7(7) . . ?
C6 C5 C1 129.8(8) . . ?
C6 C5 C4 122.5(7) . . ?
C29 C28 C27 131.6(6) . . ?
C29 C28 N4 104.2(6) . . ?
N4 C28 C27 124.2(6) . . ?
C2 C3 C4 108.6(8) . . ?
C2 C3 C10 120.9(8) . . ?
C10 C3 C4 130.4(8) . . ?
C2 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C2 120.7(8) . . ?
C3 C2 C1 111.9(7) . . ?
C3 C2 C13 118.1(8) . . ?
C13 C2 C1 129.9(7) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(10) . . ?
C7 C6 H6 120.3 . . ?
N1 C16 H16 126.6 . . ?
C15 C16 N1 106.8(7) . . ?
C15 C16 H16 126.6 . . ?
C23 C18 N1 117.4(7) . . ?
C19 C18 N1 118.0(6) . . ?
C19 C18 C23 124.2(7) . . ?
C3 C10 H10 120.4 . . ?
C11 C10 C3 119.2(9) . . ?
C11 C10 H10 120.4 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(8) . . ?
C19 C20 H20 120.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C19 C20 117.8(7) . . ?
C18 C19 C26 122.5(8) . . ?
C20 C19 C26 119.6(9) . . ?
C21 C22 C23 123.3(7) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
N6 C29 H29 126.6 . . ?
C28 C29 N6 106.7(7) . . ?
C28 C29 H29 126.6 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(9) . . ?
C11 C12 H12 119.3 . . ?
C4 C9 H9 118.9 . . ?
C8 C9 C4 122.1(11) . . ?
C8 C9 H9 118.9 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.3(9) . . ?
C7 C8 H8 120.3 . . ?
C37 C31 N6 117.9(7) . . ?
C32 C31 N6 117.7(7) . . ?
C32 C31 C37 124.4(7) . . ?
C6 C7 C8 119.4(10) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C10 C11 C12 119.7(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C37 C36 116.3(8) . . ?
C31 C37 C38 124.5(7) . . ?
C36 C37 C38 119.0(8) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 C37 121.4(9) . . ?
C35 C36 H36 119.3 . . ?
C36 C35 C39 123.5(9) . . ?
C34 C35 C36 119.9(8) . . ?
C34 C35 C39 116.5(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C34 H34 119.4 . . ?
C35 C34 C32 121.1(8) . . ?
C32 C34 H34 119.4 . . ?
C31 C32 C34 116.8(8) . . ?
C31 C32 C33 124.1(8) . . ?
C34 C32 C33 119.1(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 N4 C28 112.6(6) . . ?
N5 N4 C30 118.5(6) . . ?
C28 N4 C30 128.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C18 C19 C20 -177.8(7) . . . . ?
N1 C18 C19 C26 7.1(12) . . . . ?
N3 C15 C14 C1 -110.5(8) . . . . ?
N3 C15 C16 N1 -0.6(8) . . . . ?
N2 N1 C16 C15 0.1(9) . . . . ?
N2 N1 C18 C23 -72.0(9) . . . . ?
N2 N1 C18 C19 101.4(9) . . . . ?
N2 N3 C15 C14 -179.9(6) . . . . ?
N2 N3 C15 C16 0.9(8) . . . . ?
C15 N3 N2 N1 -0.8(8) . . . . ?
C15 C14 C1 C27 177.6(7) . . . . ?
C15 C14 C1 C5 55.2(9) . . . . ?
C15 C14 C1 C2 -58.0(8) . . . . ?
N6 N5 N4 C28 -0.8(9) . . . . ?
N6 N5 N4 C30 -172.3(7) . . . . ?
N6 C31 C37 C36 178.8(9) . . . . ?
N6 C31 C37 C38 3.4(15) . . . . ?
N6 C31 C32 C34 -178.6(9) . . . . ?
N6 C31 C32 C33 1.8(17) . . . . ?
N5 N6 C29 C28 1.8(9) . . . . ?
N5 N6 C31 C37 115.2(9) . . . . ?
N5 N6 C31 C32 -64.1(12) . . . . ?
C27 C1 C5 C4 125.1(6) . . . . ?
C27 C1 C5 C6 -56.1(9) . . . . ?
C27 C1 C2 C3 -123.0(6) . . . . ?
C27 C1 C2 C13 60.5(9) . . . . ?
C27 C28 C29 N6 179.9(7) . . . . ?
C27 C28 N4 N5 -180.0(6) . . . . ?
C27 C28 N4 C30 -9.4(12) . . . . ?
C21 C20 C19 C18 7.1(13) . . . . ?
C21 C20 C19 C26 -177.6(8) . . . . ?
C14 C15 C16 N1 -179.7(7) . . . . ?
C14 C1 C5 C4 -116.4(6) . . . . ?
C14 C1 C5 C6 62.3(9) . . . . ?
C14 C1 C2 C3 117.6(6) . . . . ?
C14 C1 C2 C13 -58.8(9) . . . . ?
C1 C27 C28 C29 75.4(11) . . . . ?
C1 C27 C28 N4 -102.2(8) . . . . ?
C1 C5 C6 C7 -178.2(7) . . . . ?
C23 C18 C19 C20 -4.9(13) . . . . ?
C23 C18 C19 C26 179.9(8) . . . . ?
C4 C5 C6 C7 0.4(11) . . . . ?
C4 C3 C2 C1 -0.1(7) . . . . ?
C4 C3 C2 C13 176.8(6) . . . . ?
C4 C3 C10 C11 -176.2(7) . . . . ?
C4 C9 C8 C7 -0.6(14) . . . . ?
C5 C1 C2 C3 -1.2(7) . . . . ?
C5 C1 C2 C13 -177.6(6) . . . . ?
C5 C4 C3 C2 1.5(7) . . . . ?
C5 C4 C3 C10 177.0(7) . . . . ?
C5 C4 C9 C8 1.3(12) . . . . ?
C5 C6 C7 C8 0.3(13) . . . . ?
C28 C27 C1 C14 178.0(6) . . . . ?
C28 C27 C1 C5 -60.3(8) . . . . ?
C28 C27 C1 C2 55.8(8) . . . . ?
C3 C4 C5 C1 -2.2(7) . . . . ?
C3 C4 C5 C6 178.9(6) . . . . ?
C3 C4 C9 C8 -178.9(8) . . . . ?
C3 C10 C11 C12 0.9(12) . . . . ?
C13 C12 C11 C10 -0.2(12) . . . . ?
C2 C1 C5 C4 2.0(6) . . . . ?
C2 C1 C5 C6 -179.2(7) . . . . ?
C2 C3 C10 C11 -1.2(11) . . . . ?
C2 C13 C12 C11 -0.2(12) . . . . ?
C16 N1 N2 N3 0.4(8) . . . . ?
C16 N1 C18 C23 110.2(8) . . . . ?
C16 N1 C18 C19 -76.5(10) . . . . ?
C16 C15 C14 C1 68.5(10) . . . . ?
C18 N1 N2 N3 -177.8(6) . . . . ?
C18 N1 C16 C15 178.1(7) . . . . ?
C18 C23 C22 C21 -0.9(11) . . . . ?
C10 C3 C2 C1 -176.1(6) . . . . ?
C10 C3 C2 C13 0.8(9) . . . . ?
C20 C21 C22 C23 3.3(12) . . . . ?
C24 C23 C18 N1 -6.5(11) . . . . ?
C24 C23 C18 C19 -179.4(8) . . . . ?
C24 C23 C22 C21 -179.7(8) . . . . ?
C22 C21 C20 C19 -6.3(12) . . . . ?
C22 C23 C18 N1 174.8(7) . . . . ?
C22 C23 C18 C19 1.9(11) . . . . ?
C29 N6 N5 N4 -0.7(9) . . . . ?
C29 N6 C31 C37 -64.6(12) . . . . ?
C29 N6 C31 C32 116.0(10) . . . . ?
C29 C28 N4 N5 1.9(8) . . . . ?
C29 C28 N4 C30 172.4(8) . . . . ?
C25 C21 C20 C19 172.4(8) . . . . ?
C25 C21 C22 C23 -175.4(8) . . . . ?
C12 C13 C2 C1 176.2(7) . . . . ?
C12 C13 C2 C3 -0.1(10) . . . . ?
C9 C4 C5 C1 177.7(6) . . . . ?
C9 C4 C5 C6 -1.2(10) . . . . ?
C9 C4 C3 C2 -178.4(7) . . . . ?
C9 C4 C3 C10 -2.9(13) . . . . ?
C9 C8 C7 C6 -0.2(14) . . . . ?
C31 N6 N5 N4 179.5(7) . . . . ?
C31 N6 C29 C28 -178.3(8) . . . . ?
C31 C37 C36 C35 0.7(17) . . . . ?
C17 N3 N2 N1 -177.5(8) . . . . ?
C17 N3 C15 C14 -3.8(13) . . . . ?
C17 N3 C15 C16 177.0(9) . . . . ?
C37 C31 C32 C34 2.1(17) . . . . ?
C37 C31 C32 C33 -177.5(12) . . . . ?
C37 C36 C35 C34 0.1(18) . . . . ?
C37 C36 C35 C39 178.3(11) . . . . ?
C36 C35 C34 C32 0.1(18) . . . . ?
C35 C34 C32 C31 -1.2(17) . . . . ?
C35 C34 C32 C33 178.4(12) . . . . ?
C38 C37 C36 C35 176.4(11) . . . . ?
C32 C31 C37 C36 -1.9(16) . . . . ?
C32 C31 C37 C38 -177.3(11) . . . . ?
C39 C35 C34 C32 -178.2(11) . . . . ?
N4 C28 C29 N6 -2.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 118 electrons were found in a volume of 
579 A3 in 1 void per unit cell. This is consistent with the presence of 
2.5[C2H3N] per formula unit which account for 110 electrons per unit cell
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.028 0.000 0.500 579.8 116.9 '5 acetonitrile'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_dme-195             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Based on plots of I/sigma, R merge and cc half versus 
resolution the data was cut around 2 theta = 46 degrees.
;
####################################################################### 
# 
# 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_dme-202
_database_code_depnum_ccdc_archive 'CCDC 2484100'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2025-08-29 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 N6 O'
_chemical_formula_sum            'C38 H36 N6 O'
_chemical_formula_weight         592.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H12 N6 O1'
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      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                   8.0530(3)
_cell_length_b                   12.4053(5)
_cell_length_c                   15.7430(6)
_cell_angle_alpha                85.589(3)
_cell_angle_beta                 89.725(3)
_cell_angle_gamma                88.001(3)
_cell_volume                     1567.11(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9280
_cell_measurement_theta_min      3.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00  -25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  115.0000   59.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -75.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610    0.0000   30.0000 140

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   77.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega  -34.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega  -90.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -19.0000 -150.0000 121

#__ type_ start__ end____ width___ exp.time_
 10 omega  -21.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  -38.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 15 omega  -60.00  -10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  115.0000   59.0000 50

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega  -11.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454 -115.0000  -29.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0219272000
_diffrn_orient_matrix_UB_12      -0.0062774000
_diffrn_orient_matrix_UB_13      -0.0430745000
_diffrn_orient_matrix_UB_21      -0.0288811000
_diffrn_orient_matrix_UB_22      0.0538196000
_diffrn_orient_matrix_UB_23      -0.0113773000
_diffrn_orient_matrix_UB_31      0.0803275000
_diffrn_orient_matrix_UB_32      0.0188851000
_diffrn_orient_matrix_UB_33      0.0075617000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5162
_reflns_number_total             8287
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.028
_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)+(0.0611P)²+0.4483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C27(H27A,H27B)
1.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C29(H29), C20(H20), C11(H11), C22(H22), C32(H32), C34(H34), C7(H7),
 C10(H10), C14(H14), C8(H8), C12(H12), C13(H13), C9(H9)
1.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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
N1 N 0.81208(17) 0.15697(12) 0.35006(9) 0.0445(3) Uani 1 1 d . . . . .
N4 N 0.74317(18) 0.79745(12) 0.11900(9) 0.0463(3) Uani 1 1 d . . . . .
O1 O 0.42235(16) 0.49273(14) 0.30191(11) 0.0762(5) Uani 1 1 d . . . . .
N3 N 1.0024(2) 0.26326(14) 0.37966(10) 0.0556(4) Uani 1 1 d . . . . .
N2 N 0.9132(2) 0.18397(15) 0.41248(10) 0.0602(4) Uani 1 1 d . . . . .
N6 N 0.8838(2) 0.68059(14) 0.05298(10) 0.0611(4) Uani 1 1 d . . . . .
N5 N 0.7788(2) 0.76384(14) 0.04185(10) 0.0622(5) Uani 1 1 d . . . . .
C2 C 0.77950(19) 0.44309(13) 0.16915(10) 0.0391(4) Uani 1 1 d . . . . .
C16 C 0.96014(19) 0.28753(13) 0.29733(11) 0.0404(4) Uani 1 1 d . . . . .
C0AA C 0.92213(18) 0.47739(13) 0.22307(10) 0.0375(3) Uani 1 1 d . . . . .
C3 C 0.61439(19) 0.44950(13) 0.19550(12) 0.0433(4) Uani 1 1 d . . . . .
C6 C 0.8666(2) 0.52180(13) 0.30617(11) 0.0413(4) Uani 1 1 d . . . . .
C15 C 1.04035(19) 0.37665(14) 0.24440(12) 0.0432(4) Uani 1 1 d . . . . .
H15A H 1.0793 0.3491 0.1916 0.052 Uiso 1 1 calc R . . . .
H15B H 1.1365 0.3991 0.2746 0.052 Uiso 1 1 calc R . . . .
C5 C 0.7018(2) 0.52360(14) 0.33304(11) 0.0458(4) Uani 1 1 d . . . . .
C18 C 0.6952(2) 0.07218(14) 0.36529(11) 0.0433(4) Uani 1 1 d . . . . .
C17 C 0.8388(2) 0.21915(14) 0.27824(11) 0.0446(4) Uani 1 1 d . . . . .
H17 H 0.7857 0.2163 0.2262 0.053 Uiso 1 1 calc R . . . .
C28 C 0.9157(2) 0.65976(14) 0.13736(11) 0.0432(4) Uani 1 1 d . . . . .
C21 C 0.4701(2) -0.09075(16) 0.39186(12) 0.0495(4) Uani 1 1 d . . . . .
C27 C 1.0217(2) 0.56401(14) 0.16906(12) 0.0452(4) Uani 1 1 d . . . . .
H27A H 1.1107 0.5881 0.2035 0.054 Uiso 1 1 calc R . . . .
H27B H 1.0718 0.5311 0.1208 0.054 Uiso 1 1 calc R . . . .
C4 C 0.5681(2) 0.48848(14) 0.27890(13) 0.0490(4) Uani 1 1 d . . . . .
C30 C 0.6194(2) 0.88165(14) 0.12941(11) 0.0448(4) Uani 1 1 d . . . . .
C29 C 0.8257(2) 0.73434(14) 0.17958(12) 0.0473(4) Uani 1 1 d . . . . .
H29 H 0.8221 0.7404 0.2381 0.057 Uiso 1 1 calc R . . . .
C33 C 0.3804(2) 1.04299(16) 0.15237(12) 0.0529(4) Uani 1 1 d . . . . .
C19 C 0.5280(2) 0.10055(15) 0.37558(12) 0.0478(4) Uani 1 1 d . . . . .
C23 C 0.7537(2) -0.03479(15) 0.36898(12) 0.0495(4) Uani 1 1 d . . . . .
C20 C 0.4186(2) 0.01753(16) 0.38912(12) 0.0524(5) Uani 1 1 d . . . . .
H20 H 0.3065 0.0348 0.3967 0.063 Uiso 1 1 calc R . . . .
C11 C 0.8140(2) 0.40250(16) 0.09057(12) 0.0528(4) Uani 1 1 d . . . . .
H11 H 0.9235 0.3974 0.0719 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6379(2) -0.11469(15) 0.38229(13) 0.0528(5) Uani 1 1 d . . . . .
H22 H 0.6743 -0.1868 0.3849 0.063 Uiso 1 1 calc R . . . .
C31 C 0.4635(2) 0.85278(15) 0.15890(12) 0.0494(4) Uani 1 1 d . . . . .
C32 C 0.3463(2) 0.93506(16) 0.16987(12) 0.0548(5) Uani 1 1 d . . . . .
H32 H 0.2412 0.9171 0.1897 0.066 Uiso 1 1 calc R . . . .
C34 C 0.5364(3) 1.06749(16) 0.12103(13) 0.0569(5) Uani 1 1 d . . . . .
H34 H 0.5602 1.1397 0.1077 0.068 Uiso 1 1 calc R . . . .
C7 C 0.9857(3) 0.56216(15) 0.35914(13) 0.0560(5) Uani 1 1 d . . . . .
H7 H 1.0966 0.5622 0.3423 0.067 Uiso 1 1 calc R . . . .
C35 C 0.6585(2) 0.98902(15) 0.10861(12) 0.0516(4) Uani 1 1 d . . . . .
C10 C 0.6596(3) 0.56170(17) 0.41226(14) 0.0654(6) Uani 1 1 d . . . . .
H10 H 0.5497 0.5608 0.4307 0.078 Uiso 1 1 calc R . . . .
C14 C 0.4891(2) 0.41710(17) 0.14311(15) 0.0607(5) Uani 1 1 d . . . . .
H14 H 0.3789 0.4225 0.1607 0.073 Uiso 1 1 calc R . . . .
C25 C 0.3481(3) -0.17863(18) 0.40460(15) 0.0654(6) Uani 1 1 d . . . . .
H25A H 0.2744 -0.1635 0.4506 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.4065 -0.2466 0.4179 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.2849 -0.1823 0.3534 0.098 Uiso 1 1 calc GR . . . .
C8 C 0.9406(4) 0.60168(18) 0.43564(15) 0.0725(7) Uani 1 1 d . . . . .
H8 H 1.0208 0.6296 0.4693 0.087 Uiso 1 1 calc R . . . .
C12 C 0.6899(3) 0.36996(19) 0.04037(14) 0.0685(6) Uani 1 1 d . . . . .
H12 H 0.7161 0.3425 -0.0116 0.082 Uiso 1 1 calc R . . . .
C13 C 0.5262(3) 0.37750(19) 0.06610(16) 0.0730(7) Uani 1 1 d . . . . .
H13 H 0.4420 0.3560 0.0316 0.088 Uiso 1 1 calc R . . . .
C38 C 0.2528(3) 1.13083(19) 0.16733(15) 0.0709(6) Uani 1 1 d . . . . .
H38A H 0.1802 1.1415 0.1190 0.106 Uiso 1 1 calc GR . . . .
H38B H 0.3076 1.1968 0.1753 0.106 Uiso 1 1 calc GR . . . .
H38C H 0.1891 1.1102 0.2173 0.106 Uiso 1 1 calc GR . . . .
C9 C 0.7786(4) 0.6003(2) 0.46274(14) 0.0803(8) Uani 1 1 d . . . . .
H9 H 0.7496 0.6254 0.5152 0.096 Uiso 1 1 calc R . . . .
C24 C 0.9356(3) -0.06426(19) 0.36035(19) 0.0776(7) Uani 1 1 d . . . . .
H24A H 0.9791 -0.0267 0.3100 0.116 Uiso 1 1 calc GR . . . .
H24B H 0.9495 -0.1409 0.3562 0.116 Uiso 1 1 calc GR . . . .
H24C H 0.9941 -0.0441 0.4093 0.116 Uiso 1 1 calc GR . . . .
C26 C 0.4674(3) 0.21692(17) 0.37299(17) 0.0705(6) Uani 1 1 d . . . . .
H26A H 0.5385 0.2563 0.4073 0.106 Uiso 1 1 calc GR . . . .
H26B H 0.3559 0.2206 0.3948 0.106 Uiso 1 1 calc GR . . . .
H26C H 0.4691 0.2480 0.3153 0.106 Uiso 1 1 calc GR . . . .
C36 C 0.4222(3) 0.73647(17) 0.17997(16) 0.0715(6) Uani 1 1 d . . . . .
H36A H 0.4769 0.6921 0.1402 0.107 Uiso 1 1 calc GR . . . .
H36B H 0.3042 0.7291 0.1765 0.107 Uiso 1 1 calc GR . . . .
H36C H 0.4592 0.7140 0.2367 0.107 Uiso 1 1 calc GR . . . .
C37 C 0.8263(3) 1.0189(2) 0.07302(19) 0.0817(7) Uani 1 1 d . . . . .
H37A H 0.9113 0.9924 0.1125 0.123 Uiso 1 1 calc GR . . . .
H37B H 0.8307 1.0962 0.0640 0.123 Uiso 1 1 calc GR . . . .
H37C H 0.8436 0.9871 0.0198 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.348(2) . ?
N1 C18 1.442(2) . ?
N1 C17 1.340(2) . ?
N4 N5 1.341(2) . ?
N4 C30 1.436(2) . ?
N4 C29 1.349(2) . ?
O1 C4 1.227(2) . ?
N3 N2 1.311(2) . ?
N3 C16 1.350(2) . ?
N6 N5 1.313(2) . ?
N6 C28 1.358(2) . ?
C2 C0AA 1.523(2) . ?
C2 C3 1.392(2) . ?
C2 C11 1.394(2) . ?
C16 C15 1.496(2) . ?
C16 C17 1.366(2) . ?
C0AA C6 1.518(2) . ?
C0AA C15 1.561(2) . ?
C0AA C27 1.560(2) . ?
C3 C4 1.475(3) . ?
C3 C14 1.396(3) . ?
C6 C5 1.391(2) . ?
C6 C7 1.404(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C5 C4 1.474(3) . ?
C5 C10 1.403(3) . ?
C18 C19 1.392(2) . ?
C18 C23 1.390(3) . ?
C17 H17 0.9300 . ?
C28 C27 1.494(2) . ?
C28 C29 1.366(2) . ?
C21 C20 1.389(3) . ?
C21 C22 1.383(3) . ?
C21 C25 1.495(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C30 C31 1.386(3) . ?
C30 C35 1.393(3) . ?
C29 H29 0.9300 . ?
C33 C32 1.383(3) . ?
C33 C34 1.383(3) . ?
C33 C38 1.502(3) . ?
C19 C20 1.382(3) . ?
C19 C26 1.505(3) . ?
C23 C22 1.388(3) . ?
C23 C24 1.505(3) . ?
C20 H20 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.368(3) . ?
C22 H22 0.9300 . ?
C31 C32 1.386(3) . ?
C31 C36 1.504(3) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(3) . ?
C35 C37 1.507(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.370(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.371(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C9 H9 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
N2 N1 C18 121.00(14) . . ?
C17 N1 N2 110.32(14) . . ?
C17 N1 C18 128.68(14) . . ?
N5 N4 C30 121.01(15) . . ?
N5 N4 C29 110.01(15) . . ?
C29 N4 C30 128.65(15) . . ?
N2 N3 C16 109.95(14) . . ?
N3 N2 N1 106.61(14) . . ?
N5 N6 C28 109.55(15) . . ?
N6 N5 N4 107.30(15) . . ?
C3 C2 C0AA 122.58(15) . . ?
C3 C2 C11 118.07(16) . . ?
C11 C2 C0AA 119.35(15) . . ?
N3 C16 C15 121.49(15) . . ?
N3 C16 C17 107.37(15) . . ?
C17 C16 C15 131.14(16) . . ?
C2 C0AA C15 108.29(13) . . ?
C2 C0AA C27 108.47(13) . . ?
C6 C0AA C2 113.75(13) . . ?
C6 C0AA C15 108.28(13) . . ?
C6 C0AA C27 109.78(13) . . ?
C27 C0AA C15 108.12(12) . . ?
C2 C3 C4 121.38(15) . . ?
C2 C3 C14 119.91(18) . . ?
C14 C3 C4 118.71(16) . . ?
C5 C6 C0AA 122.82(15) . . ?
C5 C6 C7 118.00(17) . . ?
C7 C6 C0AA 119.18(15) . . ?
C16 C15 C0AA 113.54(13) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C0AA C15 H15A 108.9 . . ?
C0AA C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C6 C5 C4 121.30(16) . . ?
C6 C5 C10 119.99(19) . . ?
C10 C5 C4 118.69(17) . . ?
C19 C18 N1 118.76(15) . . ?
C23 C18 N1 118.74(15) . . ?
C23 C18 C19 122.50(16) . . ?
N1 C17 C16 105.75(15) . . ?
N1 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
N6 C28 C27 121.04(16) . . ?
N6 C28 C29 107.24(16) . . ?
C29 C28 C27 131.52(17) . . ?
C20 C21 C25 121.05(17) . . ?
C22 C21 C20 117.93(17) . . ?
C22 C21 C25 121.02(18) . . ?
C0AA C27 H27A 109.0 . . ?
C0AA C27 H27B 109.0 . . ?
C28 C27 C0AA 112.71(13) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O1 C4 C3 120.86(18) . . ?
O1 C4 C5 121.11(18) . . ?
C5 C4 C3 118.02(14) . . ?
C31 C30 N4 118.49(16) . . ?
C31 C30 C35 122.15(17) . . ?
C35 C30 N4 119.35(16) . . ?
N4 C29 C28 105.89(16) . . ?
N4 C29 H29 127.1 . . ?
C28 C29 H29 127.1 . . ?
C32 C33 C34 117.71(18) . . ?
C32 C33 C38 121.26(19) . . ?
C34 C33 C38 121.03(19) . . ?
C18 C19 C26 121.73(17) . . ?
C20 C19 C18 117.45(17) . . ?
C20 C19 C26 120.82(17) . . ?
C18 C23 C24 121.92(17) . . ?
C22 C23 C18 117.43(16) . . ?
C22 C23 C24 120.64(17) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.38(17) . . ?
C19 C20 H20 118.8 . . ?
C2 C11 H11 119.3 . . ?
C12 C11 C2 121.32(19) . . ?
C12 C11 H11 119.3 . . ?
C21 C22 C23 122.29(17) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C30 C31 C36 121.61(18) . . ?
C32 C31 C30 117.77(17) . . ?
C32 C31 C36 120.62(18) . . ?
C33 C32 C31 122.31(18) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C35 122.69(18) . . ?
C35 C34 H34 118.7 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C30 C35 C37 121.58(18) . . ?
C34 C35 C30 117.33(17) . . ?
C34 C35 C37 121.09(19) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H10 119.7 . . ?
C3 C14 H14 119.6 . . ?
C13 C14 C3 120.89(19) . . ?
C13 C14 H14 119.6 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.25(19) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_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_dme-193
_database_code_depnum_ccdc_archive 'CCDC 2484101'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H36 N6'
_chemical_formula_sum            'C37 H36 N6'
_chemical_formula_weight         564.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N6'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.6174(13)
_cell_length_b                   8.1610(6)
_cell_length_c                   24.7494(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.275(8)
_cell_angle_gamma                90
_cell_volume                     3093.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7640
_cell_measurement_theta_min      3.3790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46453
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.023
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   57.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega  -17.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   57.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  -51.00    4.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   99.0000 -159.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  -13.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 15 omega  -25.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00   52.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0097302000
_diffrn_orient_matrix_UB_12      0.0528420000
_diffrn_orient_matrix_UB_13      -0.0231383000
_diffrn_orient_matrix_UB_21      0.0246404000
_diffrn_orient_matrix_UB_22      0.0633073000
_diffrn_orient_matrix_UB_23      0.0154285000
_diffrn_orient_matrix_UB_31      0.0379913000
_diffrn_orient_matrix_UB_32      -0.0274501000
_diffrn_orient_matrix_UB_33      -0.0089588000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2029
_reflns_number_total             2726
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+1.5944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1348
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C19(H19), C5(H5), C16(H16), C18(H18), C17(H17)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_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
N1 N 0.37567(9) 0.48853(19) 0.58052(6) 0.0457(4) Uani 1 1 d . . . . .
N3 N 0.33062(12) 0.3008(3) 0.62825(8) 0.0714(6) Uani 1 1 d . . . . .
C14 C 0.56668(11) 0.4678(2) 0.73489(6) 0.0405(4) Uani 1 1 d . . . . .
C13 C 0.5000 0.3501(3) 0.7500 0.0394(6) Uani 1 2 d S T P . .
C1 C 0.41506(11) 0.3308(2) 0.65101(7) 0.0432(4) Uani 1 1 d . . . . .
C12 C 0.45952(13) 0.2395(2) 0.70063(7) 0.0474(5) Uani 1 1 d . . . . .
H12A H 0.5054 0.1726 0.6907 0.057 Uiso 1 1 calc R U . . .
H12B H 0.4177 0.1662 0.7122 0.057 Uiso 1 1 calc R U . . .
C3 C 0.37329(11) 0.6053(2) 0.53683(7) 0.0440(5) Uani 1 1 d . . . . .
C2 C 0.44359(12) 0.4491(2) 0.62037(7) 0.0464(5) Uani 1 1 d . . . . .
H2 H 0.4994 0.4940 0.6259 0.056 Uiso 1 1 calc R U . . .
C15 C 0.54122(12) 0.6296(2) 0.74008(7) 0.0454(5) Uani 1 1 d . . . . .
N2 N 0.30643(11) 0.3970(3) 0.58533(8) 0.0751(6) Uani 1 1 d . . . . .
C8 C 0.37381(12) 0.5466(2) 0.48416(7) 0.0480(5) Uani 1 1 d . . . . .
C6 C 0.38096(13) 0.8285(3) 0.45398(8) 0.0551(5) Uani 1 1 d . . . . .
C4 C 0.37363(13) 0.7714(2) 0.54908(8) 0.0506(5) Uani 1 1 d . . . . .
C7 C 0.37690(13) 0.6622(3) 0.44365(8) 0.0531(5) Uani 1 1 d . . . . .
H7 H 0.3762 0.6262 0.4079 0.064 Uiso 1 1 calc R U . . .
C19 C 0.64282(12) 0.4329(3) 0.71627(7) 0.0541(5) Uani 1 1 d . . . . .
H19 H 0.6610 0.3252 0.7137 0.065 Uiso 1 1 calc R U . . .
C5 C 0.37770(14) 0.8808(3) 0.50695(8) 0.0582(5) Uani 1 1 d . . . . .
H5 H 0.3783 0.9926 0.5143 0.070 Uiso 1 1 calc R U . . .
C16 C 0.59119(15) 0.7576(3) 0.72568(9) 0.0642(6) Uani 1 1 d . . . . .
H16 H 0.5747 0.8658 0.7294 0.077 Uiso 1 1 calc R U . . .
C18 C 0.69123(14) 0.5622(4) 0.70152(9) 0.0700(7) Uani 1 1 d . . . . .
H18 H 0.7420 0.5405 0.6885 0.084 Uiso 1 1 calc R U . . .
C9 C 0.37412(17) 0.3669(3) 0.47144(9) 0.0684(6) Uani 1 1 d . . . . .
H9A H 0.4221 0.3152 0.4956 0.103 Uiso 1 1 calc R U . . .
H9B H 0.3802 0.3519 0.4339 0.103 Uiso 1 1 calc R U . . .
H9C H 0.3203 0.3187 0.4767 0.103 Uiso 1 1 calc R U . . .
C17 C 0.66536(16) 0.7218(4) 0.70584(9) 0.0728(7) Uani 1 1 d . . . . .
H17 H 0.6984 0.8065 0.6952 0.087 Uiso 1 1 calc R U . . .
C10 C 0.36945(18) 0.8325(3) 0.60624(9) 0.0738(7) Uani 1 1 d . . . . .
H10A H 0.3312 0.7634 0.6221 0.111 Uiso 1 1 calc R U . . .
H10B H 0.3477 0.9428 0.6040 0.111 Uiso 1 1 calc R U . . .
H10C H 0.4268 0.8301 0.6289 0.111 Uiso 1 1 calc R U . . .
C11 C 0.38998(18) 0.9489(3) 0.40931(10) 0.0798(7) Uani 1 1 d . . . . .
H11A H 0.4498 0.9531 0.4052 0.120 Uiso 1 1 calc R U . . .
H11B H 0.3719 1.0556 0.4190 0.120 Uiso 1 1 calc R U . . .
H11C H 0.3539 0.9148 0.3752 0.120 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
N1 C3 1.436(2) . ?
N1 C2 1.339(2) . ?
N1 N2 1.339(2) . ?
N3 C1 1.351(2) . ?
N3 N2 1.316(2) . ?
C14 C13 1.516(2) . ?
C14 C15 1.392(3) . ?
C14 C19 1.386(2) . ?
C13 C14 1.516(2) 2_656 ?
C13 C12 1.551(2) . ?
C13 C12 1.551(2) 2_656 ?
C1 C12 1.488(2) . ?
C1 C2 1.356(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 C8 1.390(3) . ?
C3 C4 1.389(3) . ?
C2 H2 0.9300 . ?
C15 C15 1.465(4) 2_656 ?
C15 C16 1.392(3) . ?
C8 C7 1.384(3) . ?
C8 C9 1.500(3) . ?
C6 C7 1.380(3) . ?
C6 C5 1.389(3) . ?
C6 C11 1.506(3) . ?
C4 C5 1.384(3) . ?
C4 C10 1.513(3) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.388(3) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.375(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.374(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C17 H17 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
C2 N1 C3 127.90(15) . . ?
N2 N1 C3 122.32(15) . . ?
N2 N1 C2 109.75(15) . . ?
N2 N3 C1 109.35(16) . . ?
C15 C14 C13 110.83(15) . . ?
C19 C14 C13 128.81(18) . . ?
C19 C14 C15 120.33(17) . . ?
C14 C13 C14 101.39(19) 2_656 . ?
C14 C13 C12 111.61(9) . . ?
C14 C13 C12 111.67(10) 2_656 . ?
C14 C13 C12 111.62(9) 2_656 2_656 ?
C14 C13 C12 111.68(10) . 2_656 ?
C12 C13 C12 108.8(2) . 2_656 ?
N3 C1 C12 120.89(16) . . ?
N3 C1 C2 107.26(16) . . ?
C2 C1 C12 131.86(17) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C1 C12 C13 114.26(15) . . ?
C1 C12 H12A 108.7 . . ?
C1 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C8 C3 N1 118.26(16) . . ?
C4 C3 N1 118.99(16) . . ?
C4 C3 C8 122.71(17) . . ?
N1 C2 C1 106.47(16) . . ?
N1 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C14 C15 C15 108.46(10) . 2_656 ?
C16 C15 C14 120.25(18) . . ?
C16 C15 C15 131.26(13) . 2_656 ?
N3 N2 N1 107.17(15) . . ?
C3 C8 C9 122.30(18) . . ?
C7 C8 C3 116.86(18) . . ?
C7 C8 C9 120.80(17) . . ?
C7 C6 C5 117.91(18) . . ?
C7 C6 C11 120.88(19) . . ?
C5 C6 C11 121.2(2) . . ?
C3 C4 C10 121.78(18) . . ?
C5 C4 C3 117.65(17) . . ?
C5 C4 C10 120.57(19) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 C8 122.88(18) . . ?
C6 C7 H7 118.6 . . ?
C14 C19 H19 120.7 . . ?
C14 C19 C18 118.5(2) . . ?
C18 C19 H19 120.7 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.91(19) . . ?
C4 C5 H5 119.0 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
N1 C3 C8 C7 -176.15(16) . . . . ?
N1 C3 C8 C9 1.8(3) . . . . ?
N1 C3 C4 C5 175.41(17) . . . . ?
N1 C3 C4 C10 -4.8(3) . . . . ?
N3 C1 C12 C13 -123.97(18) . . . . ?
N3 C1 C2 N1 0.7(2) . . . . ?
C14 C13 C12 C1 54.00(19) 2_656 . . . ?
C14 C13 C12 C1 -58.71(19) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C19 C18 C17 0.8(3) . . . . ?
C13 C14 C15 C15 1.4(2) . . . 2_656 ?
C13 C14 C15 C16 -176.95(15) . . . . ?
C13 C14 C19 C18 175.86(15) . . . . ?
C1 N3 N2 N1 0.2(3) . . . . ?
C12 C13 C12 C1 177.63(18) 2_656 . . . ?
C12 C1 C2 N1 -179.58(18) . . . . ?
C3 N1 C2 C1 -178.55(17) . . . . ?
C3 N1 N2 N3 178.35(17) . . . . ?
C3 C8 C7 C6 1.2(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C2 N1 C3 C8 104.0(2) . . . . ?
C2 N1 C3 C4 -73.8(2) . . . . ?
C2 N1 N2 N3 0.3(2) . . . . ?
C2 C1 C12 C13 56.4(3) . . . . ?
C15 C14 C13 C14 -0.55(9) . . . 2_656 ?
C15 C14 C13 C12 118.47(17) . . . . ?
C15 C14 C13 C12 -119.53(16) . . . 2_656 ?
C15 C14 C19 C18 -1.8(3) . . . . ?
C15 C15 C16 C17 -177.3(2) 2_656 . . . ?
C15 C16 C17 C18 -1.6(3) . . . . ?
N2 N1 C3 C8 -73.7(2) . . . . ?
N2 N1 C3 C4 108.5(2) . . . . ?
N2 N1 C2 C1 -0.6(2) . . . . ?
N2 N3 C1 C12 179.70(18) . . . . ?
N2 N3 C1 C2 -0.6(2) . . . . ?
C8 C3 C4 C5 -2.3(3) . . . . ?
C8 C3 C4 C10 177.54(19) . . . . ?
C4 C3 C8 C7 1.6(3) . . . . ?
C4 C3 C8 C9 179.53(19) . . . . ?
C7 C6 C5 C4 2.3(3) . . . . ?
C19 C14 C13 C14 -178.4(2) . . . 2_656 ?
C19 C14 C13 C12 -59.4(2) . . . . ?
C19 C14 C13 C12 62.6(2) . . . 2_656 ?
C19 C14 C15 C15 179.49(17) . . . 2_656 ?
C19 C14 C15 C16 1.1(3) . . . . ?
C19 C18 C17 C16 0.9(3) . . . . ?
C5 C6 C7 C8 -3.0(3) . . . . ?
C9 C8 C7 C6 -176.81(19) . . . . ?
C10 C4 C5 C6 -179.5(2) . . . . ?
C11 C6 C7 C8 176.1(2) . . . . ?
C11 C6 C5 C4 -176.9(2) . . . . ?


_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_dme-201
_database_code_depnum_ccdc_archive 'CCDC 2484527'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), C40 H42 N6 O, C2 H3 N, 0.25[H2O]'
_chemical_formula_sum            'C42 H47 I2 N7 O2'
_chemical_formula_weight         935.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N6 I2'
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'
I I -0.4742 1.8119 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.7032(5)
_cell_length_b                   11.9742(3)
_cell_length_c                   20.5670(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.161(3)
_cell_angle_gamma                90
_cell_volume                     4350.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0000
_cell_measurement_theta_min      3.3590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            172172
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   13.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -37.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   37.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -99.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172   57.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -99.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega  -86.00   22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  -77.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega  -62.00   40.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -57.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega  -16.00   58.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235 -109.0000  171.0000 74

#__ type_ start__ end____ width___ exp.time_
 12 omega  -13.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega  -57.00   -5.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  109.0000  -92.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega  -17.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   57.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 18 omega  -29.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   19.0000  -90.0000 121

#__ type_ start__ end____ width___ exp.time_
 19 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
 20 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000   60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0099299000
_diffrn_orient_matrix_UB_12      0.0391271000
_diffrn_orient_matrix_UB_13      -0.0274231000
_diffrn_orient_matrix_UB_21      0.0045664000
_diffrn_orient_matrix_UB_22      -0.0418517000
_diffrn_orient_matrix_UB_23      -0.0227238000
_diffrn_orient_matrix_UB_31      -0.0386278000
_diffrn_orient_matrix_UB_32      -0.0149961000
_diffrn_orient_matrix_UB_33      -0.0081117000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6412
_reflns_number_total             7653
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+6.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1016
_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, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C30(H30), C22(H22), C20(H20), C11(H11), C7(H7), C14(H14), C33(H33),
 C35(H35), C12(H12), C8(H8), C10(H10), C13(H13), C9(H9)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C40(H40A,H40B,H40C), C26(H26A,H26B,
 H26C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,
 H38B,H38C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 0.29225(2) 0.56348(3) 0.33717(2) 0.06602(11) Uani 1 1 d . . . . .
I2 I 0.44383(2) 0.21321(3) 0.52001(2) 0.07603(12) Uani 1 1 d . . . . .
N1 N 0.60828(13) 0.5386(2) 0.81358(12) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.61343(14) 0.6460(2) 0.73567(12) 0.0354(6) Uani 1 1 d . . . . .
N6 N 0.28371(14) 0.7486(2) 0.47977(14) 0.0408(6) Uani 1 1 d . . . . .
N2 N 0.64645(14) 0.6244(2) 0.80154(12) 0.0389(6) Uani 1 1 d . . . . .
N4 N 0.18826(14) 0.6761(2) 0.49234(13) 0.0410(6) Uani 1 1 d . . . . .
N5 N 0.20990(15) 0.7636(3) 0.46553(15) 0.0477(7) Uani 1 1 d . . . . .
C15 C 0.50921(15) 0.5793(3) 0.63062(14) 0.0317(6) Uani 1 1 d . . . . .
H15A H 0.5091 0.5059 0.6107 0.038 Uiso 1 1 calc R U . . .
H15B H 0.5328 0.6307 0.6073 0.038 Uiso 1 1 calc R U . . .
C1 C 0.42598(15) 0.6167(2) 0.61755(14) 0.0299(6) Uani 1 1 d . . . . .
C16 C 0.55541(15) 0.5753(2) 0.70499(14) 0.0309(6) Uani 1 1 d . . . . .
C29 C 0.30859(16) 0.6522(3) 0.51430(14) 0.0335(6) Uani 1 1 d . . . . .
C2 C 0.38645(15) 0.5330(3) 0.64996(14) 0.0349(7) Uani 1 1 d . . . . .
C17 C 0.55253(16) 0.5057(3) 0.75666(14) 0.0336(6) Uani 1 1 d . . . . .
H17 H 0.5187 0.4473 0.7532 0.040 Uiso 1 1 calc R U . . .
C28 C 0.38851(15) 0.6131(3) 0.53741(14) 0.0325(6) Uani 1 1 d . . . . .
H28A H 0.4175 0.6596 0.5166 0.039 Uiso 1 1 calc R U . . .
H28B H 0.3901 0.5372 0.5216 0.039 Uiso 1 1 calc R U . . .
C18 C 0.62782(17) 0.4990(3) 0.88372(14) 0.0351(6) Uani 1 1 d . . . . .
C19 C 0.58127(17) 0.5309(3) 0.92080(16) 0.0389(7) Uani 1 1 d . . . . .
C30 C 0.24569(16) 0.6055(3) 0.52227(16) 0.0388(7) Uani 1 1 d . . . . .
H30 H 0.2429 0.5383 0.5440 0.047 Uiso 1 1 calc R U . . .
C6 C 0.42323(17) 0.7357(3) 0.64233(15) 0.0375(7) Uani 1 1 d . . . . .
C23 C 0.69386(19) 0.4386(3) 0.91123(16) 0.0419(7) Uani 1 1 d . . . . .
C31 C 0.10919(18) 0.6661(3) 0.48710(19) 0.0472(8) Uani 1 1 d . . . . .
C3 C 0.34921(18) 0.5636(3) 0.69564(16) 0.0481(9) Uani 1 1 d . . . . .
C22 C 0.7154(2) 0.4144(3) 0.98124(17) 0.0487(8) Uani 1 1 d . . . . .
H22 H 0.7597 0.3742 1.0016 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6730(2) 0.4482(3) 1.02119(17) 0.0477(8) Uani 1 1 d . . . . .
C20 C 0.60532(19) 0.5032(3) 0.99010(16) 0.0450(8) Uani 1 1 d . . . . .
H20 H 0.5751 0.5222 1.0164 0.054 Uiso 1 1 calc R U . . .
O1 O 0.3173(2) 0.7047(4) 0.75965(18) 0.1049(13) Uani 1 1 d . . . . .
C27 C 0.6463(2) 0.7328(3) 0.70431(18) 0.0530(9) Uani 1 1 d . . . . .
H27A H 0.6901 0.7637 0.7384 0.080 Uiso 1 1 calc R U . . .
H27B H 0.6097 0.7908 0.6864 0.080 Uiso 1 1 calc R U . . .
H27C H 0.6608 0.7011 0.6676 0.080 Uiso 1 1 calc R U . . .
C11 C 0.3862(2) 0.4207(3) 0.63209(18) 0.0489(8) Uani 1 1 d . . . . .
H11 H 0.4114 0.3984 0.6021 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5082(2) 0.5929(3) 0.88793(19) 0.0532(9) Uani 1 1 d . . . . .
H24A H 0.5169 0.6540 0.8613 0.080 Uiso 1 1 calc R U . . .
H24B H 0.4897 0.6211 0.9231 0.080 Uiso 1 1 calc R U . . .
H24C H 0.4714 0.5431 0.8585 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3866(2) 0.7641(3) 0.68948(17) 0.0515(9) Uani 1 1 d . . . . .
C40 C 0.3249(2) 0.8298(4) 0.4521(2) 0.0603(10) Uani 1 1 d . . . . .
H40A H 0.2919 0.8583 0.4090 0.090 Uiso 1 1 calc R U . . .
H40B H 0.3677 0.7940 0.4450 0.090 Uiso 1 1 calc R U . . .
H40C H 0.3421 0.8902 0.4841 0.090 Uiso 1 1 calc R U . . .
C26 C 0.7415(2) 0.4000(4) 0.86902(19) 0.0599(10) Uani 1 1 d . . . . .
H26A H 0.7213 0.3315 0.8461 0.090 Uiso 1 1 calc R U . . .
H26B H 0.7925 0.3881 0.8986 0.090 Uiso 1 1 calc R U . . .
H26C H 0.7410 0.4559 0.8354 0.090 Uiso 1 1 calc R U . . .
C36 C 0.0594(2) 0.6224(3) 0.4267(2) 0.0578(10) Uani 1 1 d . . . . .
C7 C 0.4563(2) 0.8211(3) 0.6166(2) 0.0552(9) Uani 1 1 d . . . . .
H7 H 0.4818 0.8046 0.5859 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0885(2) 0.6988(3) 0.5431(2) 0.0569(9) Uani 1 1 d . . . . .
C4 C 0.3487(2) 0.6794(4) 0.71848(18) 0.0597(11) Uani 1 1 d . . . . .
C25 C 0.7001(3) 0.4252(4) 1.09778(19) 0.0714(12) Uani 1 1 d . . . . .
H25A H 0.6747 0.3605 1.1070 0.107 Uiso 1 1 calc R U . . .
H25B H 0.6891 0.4884 1.1216 0.107 Uiso 1 1 calc R U . . .
H25C H 0.7537 0.4121 1.1133 0.107 Uiso 1 1 calc R U . . .
C14 C 0.3116(2) 0.4816(5) 0.7214(2) 0.0753(14) Uani 1 1 d . . . . .
H14 H 0.2864 0.5024 0.7517 0.090 Uiso 1 1 calc R U . . .
C33 C 0.0121(2) 0.6901(4) 0.5364(3) 0.0701(12) Uani 1 1 d . . . . .
H33 H -0.0041 0.7126 0.5725 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0402(2) 0.6486(4) 0.4767(3) 0.0727(14) Uani 1 1 d . . . . .
C35 C -0.0160(2) 0.6150(4) 0.4240(3) 0.0706(12) Uani 1 1 d . . . . .
H35 H -0.0513 0.5859 0.3845 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3489(3) 0.3420(4) 0.6583(2) 0.0727(13) Uani 1 1 d . . . . .
H12 H 0.3490 0.2675 0.6456 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4517(3) 0.9309(4) 0.6363(3) 0.0837(16) Uani 1 1 d . . . . .
H8 H 0.4732 0.9874 0.6179 0.100 Uiso 1 1 calc R U . . .
C10 C 0.3839(3) 0.8753(5) 0.7087(3) 0.0810(15) Uani 1 1 d . . . . .
H10 H 0.3595 0.8932 0.7401 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3116(3) 0.3729(5) 0.7029(3) 0.0877(17) Uani 1 1 d . . . . .
H13 H 0.2865 0.3197 0.7203 0.105 Uiso 1 1 calc R U . . .
C37 C 0.1450(3) 0.7434(5) 0.6077(2) 0.0836(14) Uani 1 1 d . . . . .
H37A H 0.1748 0.6829 0.6334 0.125 Uiso 1 1 calc R U . . .
H37B H 0.1188 0.7796 0.6349 0.125 Uiso 1 1 calc R U . . .
H37C H 0.1775 0.7961 0.5961 0.125 Uiso 1 1 calc R U . . .
C9 C 0.4157(4) 0.9572(5) 0.6828(3) 0.099(2) Uani 1 1 d . . . . .
H9 H 0.4134 1.0309 0.6963 0.118 Uiso 1 1 calc R U . . .
C39 C 0.0842(3) 0.5862(5) 0.3679(3) 0.0898(16) Uani 1 1 d . . . . .
H39A H 0.1060 0.6486 0.3518 0.135 Uiso 1 1 calc R U . . .
H39B H 0.0413 0.5589 0.3312 0.135 Uiso 1 1 calc R U . . .
H39C H 0.1212 0.5279 0.3828 0.135 Uiso 1 1 calc R U . . .
C41 C 0.5623(5) 0.2003(6) 0.7660(4) 0.107(2) Uani 1 1 d . . . . .
N7 N 0.5247(5) 0.2312(6) 0.7933(4) 0.149(3) Uani 1 1 d . . . . .
C38 C -0.1227(3) 0.6397(5) 0.4710(4) 0.114(2) Uani 1 1 d . . . . .
H38A H -0.1275 0.5930 0.5073 0.171 Uiso 1 1 calc R U . . .
H38B H -0.1509 0.6078 0.4273 0.171 Uiso 1 1 calc R U . . .
H38C H -0.1421 0.7127 0.4749 0.171 Uiso 1 1 calc R U . . .
C42 C 0.6099(5) 0.1596(7) 0.7269(4) 0.140(3) Uani 1 1 d . . . . .
H42A H 0.5786 0.1251 0.6851 0.211 Uiso 1 1 calc R U . . .
H42B H 0.6454 0.1059 0.7540 0.211 Uiso 1 1 calc R U . . .
H42C H 0.6368 0.2211 0.7160 0.211 Uiso 1 1 calc R U . . .
O2 O 0.2675(2) 0.3727(3) 0.4621(3) 0.1007(12) Uani 1 1 d G . . . .
H2A H 0.2727 0.4104 0.4289 0.151 Uiso 1 1 d G U . . .
H2B H 0.3045 0.3273 0.4728 0.151 Uiso 1 1 d G 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
N1 N2 1.321(4) . ?
N1 C17 1.346(4) . ?
N1 C18 1.447(4) . ?
N3 N2 1.317(3) . ?
N3 C16 1.357(4) . ?
N3 C27 1.462(4) . ?
N6 N5 1.326(4) . ?
N6 C29 1.354(4) . ?
N6 C40 1.467(4) . ?
N4 N5 1.309(4) . ?
N4 C30 1.347(4) . ?
N4 C31 1.452(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C1 1.556(4) . ?
C15 C16 1.490(4) . ?
C1 C2 1.523(4) . ?
C1 C28 1.566(4) . ?
C1 C6 1.520(4) . ?
C16 C17 1.365(4) . ?
C29 C28 1.488(4) . ?
C29 C30 1.361(4) . ?
C2 C3 1.390(4) . ?
C2 C11 1.394(5) . ?
C17 H17 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C18 C19 1.386(4) . ?
C18 C23 1.382(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.507(5) . ?
C30 H30 0.9300 . ?
C6 C5 1.401(5) . ?
C6 C7 1.386(5) . ?
C23 C22 1.393(4) . ?
C23 C26 1.506(5) . ?
C31 C36 1.388(5) . ?
C31 C32 1.385(5) . ?
C3 C4 1.465(6) . ?
C3 C14 1.408(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(5) . ?
C21 C20 1.384(5) . ?
C21 C25 1.513(5) . ?
C20 H20 0.9300 . ?
O1 C4 1.217(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C5 C4 1.471(6) . ?
C5 C10 1.395(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C36 C35 1.395(6) . ?
C36 C39 1.495(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C32 C33 1.395(6) . ?
C32 C37 1.498(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.356(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(7) . ?
C34 C35 1.367(7) . ?
C34 C38 1.513(6) . ?
C35 H35 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.373(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.345(9) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C9 H9 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 N7 1.098(10) . ?
C41 C42 1.464(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8497 . ?

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
N2 N1 C17 112.1(2) . . ?
N2 N1 C18 117.8(2) . . ?
C17 N1 C18 129.9(3) . . ?
N2 N3 C16 112.9(2) . . ?
N2 N3 C27 118.0(2) . . ?
C16 N3 C27 128.8(3) . . ?
N5 N6 C29 112.7(3) . . ?
N5 N6 C40 117.7(3) . . ?
C29 N6 C40 129.4(3) . . ?
N3 N2 N1 104.2(2) . . ?
N5 N4 C30 112.6(3) . . ?
N5 N4 C31 118.9(3) . . ?
C30 N4 C31 128.5(3) . . ?
N4 N5 N6 104.0(2) . . ?
H15A C15 H15B 107.7 . . ?
C1 C15 H15A 108.9 . . ?
C1 C15 H15B 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C16 C15 C1 113.4(2) . . ?
C15 C1 C28 104.5(2) . . ?
C2 C1 C15 109.7(2) . . ?
C2 C1 C28 109.2(2) . . ?
C6 C1 C15 110.7(2) . . ?
C6 C1 C2 113.3(2) . . ?
C6 C1 C28 109.0(2) . . ?
N3 C16 C15 124.2(3) . . ?
N3 C16 C17 104.4(2) . . ?
C17 C16 C15 131.4(3) . . ?
N6 C29 C28 124.9(3) . . ?
N6 C29 C30 104.6(3) . . ?
C30 C29 C28 130.5(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 C11 118.2(3) . . ?
C11 C2 C1 118.7(3) . . ?
N1 C17 C16 106.4(3) . . ?
N1 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C1 C28 H28A 109.1 . . ?
C1 C28 H28B 109.1 . . ?
C29 C28 C1 112.5(2) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C19 C18 N1 117.4(3) . . ?
C23 C18 N1 118.6(3) . . ?
C23 C18 C19 123.9(3) . . ?
C18 C19 C20 116.7(3) . . ?
C18 C19 C24 122.0(3) . . ?
C20 C19 C24 121.3(3) . . ?
N4 C30 C29 106.1(3) . . ?
N4 C30 H30 126.9 . . ?
C29 C30 H30 126.9 . . ?
C5 C6 C1 122.5(3) . . ?
C7 C6 C1 119.7(3) . . ?
C7 C6 C5 117.8(3) . . ?
C18 C23 C22 116.7(3) . . ?
C18 C23 C26 122.9(3) . . ?
C22 C23 C26 120.5(3) . . ?
C36 C31 N4 117.8(3) . . ?
C32 C31 N4 118.0(3) . . ?
C32 C31 C36 124.2(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 C14 119.6(4) . . ?
C14 C3 C4 118.8(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C25 120.4(3) . . ?
C20 C21 C25 120.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C11 H11 119.5 . . ?
C12 C11 C2 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C5 C4 121.6(3) . . ?
C10 C5 C6 119.9(4) . . ?
C10 C5 C4 118.4(4) . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C36 C35 115.6(4) . . ?
C31 C36 C39 122.6(4) . . ?
C35 C36 C39 121.8(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C31 C32 C33 117.0(4) . . ?
C31 C32 C37 122.0(4) . . ?
C33 C32 C37 121.0(4) . . ?
C3 C4 C5 117.9(3) . . ?
O1 C4 C3 121.0(4) . . ?
O1 C4 C5 121.2(4) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C14 H14 119.4 . . ?
C13 C14 C3 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C38 119.9(5) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 C38 120.9(5) . . ?
C36 C35 H35 118.5 . . ?
C34 C35 C36 122.9(4) . . ?
C34 C35 H35 118.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.5(5) . . ?
C9 C10 H10 119.2 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C41 C42 177.6(10) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H2A O2 H2B 104.5 . . ?

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
N1 C18 C19 C20 -172.8(3) . . . . ?
N1 C18 C19 C24 6.9(5) . . . . ?
N1 C18 C23 C22 172.1(3) . . . . ?
N1 C18 C23 C26 -7.8(5) . . . . ?
N3 C16 C17 N1 -0.4(3) . . . . ?
N6 C29 C28 C1 110.7(3) . . . . ?
N6 C29 C30 N4 0.0(3) . . . . ?
N2 N1 C17 C16 0.0(3) . . . . ?
N2 N1 C18 C19 101.0(3) . . . . ?
N2 N1 C18 C23 -74.7(4) . . . . ?
N2 N3 C16 C15 -178.8(3) . . . . ?
N2 N3 C16 C17 0.6(3) . . . . ?
N4 C31 C36 C35 -179.7(3) . . . . ?
N4 C31 C36 C39 -0.2(6) . . . . ?
N4 C31 C32 C33 179.0(3) . . . . ?
N4 C31 C32 C37 -0.1(6) . . . . ?
N5 N6 C29 C28 -179.8(3) . . . . ?
N5 N6 C29 C30 -0.5(4) . . . . ?
N5 N4 C30 C29 0.5(4) . . . . ?
N5 N4 C31 C36 83.3(4) . . . . ?
N5 N4 C31 C32 -97.8(4) . . . . ?
C15 C1 C2 C3 126.6(3) . . . . ?
C15 C1 C2 C11 -54.8(3) . . . . ?
C15 C1 C28 C29 -177.1(2) . . . . ?
C15 C1 C6 C5 -124.7(3) . . . . ?
C15 C1 C6 C7 56.9(3) . . . . ?
C15 C16 C17 N1 179.0(3) . . . . ?
C1 C15 C16 N3 -111.6(3) . . . . ?
C1 C15 C16 C17 69.1(4) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C1 C2 C3 C14 177.6(3) . . . . ?
C1 C2 C11 C12 -177.8(3) . . . . ?
C1 C6 C5 C4 0.4(5) . . . . ?
C1 C6 C5 C10 -178.0(3) . . . . ?
C1 C6 C7 C8 177.3(3) . . . . ?
C16 N3 N2 N1 -0.6(3) . . . . ?
C16 C15 C1 C2 -62.2(3) . . . . ?
C16 C15 C1 C28 -179.1(2) . . . . ?
C16 C15 C1 C6 63.6(3) . . . . ?
C29 N6 N5 N4 0.8(4) . . . . ?
C2 C1 C28 C29 65.6(3) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C2 C3 C4 O1 -178.4(4) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C2 C3 C14 C13 0.6(6) . . . . ?
C2 C11 C12 C13 -0.4(6) . . . . ?
C17 N1 N2 N3 0.3(3) . . . . ?
C17 N1 C18 C19 -74.4(4) . . . . ?
C17 N1 C18 C23 109.9(4) . . . . ?
C28 C1 C2 C3 -119.4(3) . . . . ?
C28 C1 C2 C11 59.3(3) . . . . ?
C28 C1 C6 C5 120.8(3) . . . . ?
C28 C1 C6 C7 -57.5(4) . . . . ?
C28 C29 C30 N4 179.2(3) . . . . ?
C18 N1 N2 N3 -175.8(2) . . . . ?
C18 N1 C17 C16 175.6(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C19 C18 C23 C22 -3.3(5) . . . . ?
C19 C18 C23 C26 176.8(3) . . . . ?
C30 N4 N5 N6 -0.8(4) . . . . ?
C30 N4 C31 C36 -96.9(4) . . . . ?
C30 N4 C31 C32 82.0(5) . . . . ?
C30 C29 C28 C1 -68.4(4) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
C6 C1 C2 C11 -179.0(3) . . . . ?
C6 C1 C28 C29 -58.7(3) . . . . ?
C6 C5 C4 C3 -0.9(5) . . . . ?
C6 C5 C4 O1 179.7(4) . . . . ?
C6 C5 C10 C9 0.1(6) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C23 C18 C19 C20 2.6(5) . . . . ?
C23 C18 C19 C24 -177.6(3) . . . . ?
C23 C22 C21 C20 3.1(6) . . . . ?
C23 C22 C21 C25 -177.0(4) . . . . ?
C31 N4 N5 N6 179.1(3) . . . . ?
C31 N4 C30 C29 -179.3(3) . . . . ?
C31 C36 C35 C34 0.2(6) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
C3 C2 C11 C12 1.0(5) . . . . ?
C3 C14 C13 C12 0.0(7) . . . . ?
C22 C21 C20 C19 -3.8(5) . . . . ?
C27 N3 N2 N1 -175.5(3) . . . . ?
C27 N3 C16 C15 -4.6(5) . . . . ?
C27 N3 C16 C17 174.8(3) . . . . ?
C11 C2 C3 C4 178.3(3) . . . . ?
C11 C2 C3 C14 -1.0(5) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C24 C19 C20 C21 -178.7(3) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C5 C10 C9 C8 0.1(8) . . . . ?
C40 N6 N5 N4 175.8(3) . . . . ?
C40 N6 C29 C28 6.0(5) . . . . ?
C40 N6 C29 C30 -174.8(4) . . . . ?
C26 C23 C22 C21 -179.8(4) . . . . ?
C36 C31 C32 C33 -2.2(6) . . . . ?
C36 C31 C32 C37 178.7(4) . . . . ?
C7 C6 C5 C4 178.8(3) . . . . ?
C7 C6 C5 C10 0.4(5) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C32 C31 C36 C35 1.5(6) . . . . ?
C32 C31 C36 C39 -178.9(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C38 179.8(4) . . . . ?
C4 C3 C14 C13 -178.8(4) . . . . ?
C4 C5 C10 C9 -178.3(4) . . . . ?
C25 C21 C20 C19 176.3(4) . . . . ?
C14 C3 C4 O1 1.0(6) . . . . ?
C14 C3 C4 C5 -178.4(3) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C10 C5 C4 C3 177.5(3) . . . . ?
C10 C5 C4 O1 -1.9(6) . . . . ?
C37 C32 C33 C34 -179.8(4) . . . . ?
C39 C36 C35 C34 -179.3(5) . . . . ?
C38 C34 C35 C36 179.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
