# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20201023bp
_database_code_depnum_ccdc_archive 'CCDC 2131007'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bmpuerta@ucalgary.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 N2'
_chemical_formula_sum            'C32 H46 N2'
_chemical_formula_weight         458.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.8016(2)
_cell_length_b                   17.7157(4)
_cell_length_c                   20.7203(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2863.77(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      68.297
_cell_measurement_theta_min      4.268
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9460.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0780
0.00 1.00 1.00 0.0840
1.00 0.00 0.00 0.0220
-1.00 0.00 0.00 0.0590
0.00 0.00 1.00 0.0930
0.00 0.00 -1.00 0.1120
1.00 1.00 1.00 0.0540
1.00 1.00 -1.00 0.0740
-1.00 -2.00 2.00 0.0980
0.00 -1.00 -2.00 0.0870
0.00 2.00 1.00 0.1040
0.00 1.00 -1.00 0.1530
-1.00 1.00 1.00 0.0710
1.00 -1.00 -1.00 0.0430
1.00 0.00 -2.00 0.0770
-1.00 2.00 -1.00 0.1280
0.00 -1.00 1.00 0.1030

_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.383
_diffrn_reflns_theta_min         4.267
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2316
_reflns_number_total             2631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+0.8896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1683
_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
 C13-C12 \\sim C13A-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim C13A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Others
 Sof(H12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C15(H15), C12(H12), C12(H12A)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C9(H9), C8(H8)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C13A(H13D,H13E,H13F)
;
_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 0.62269(17) 0.52705(8) 0.59308(6) 0.0445(4) Uani 1 1 d . . . . .
C5 C 0.49288(19) 0.55723(9) 0.63409(7) 0.0412(4) Uani 1 1 d . . . . .
C10 C 0.3987(2) 0.50597(9) 0.67225(7) 0.0431(4) Uani 1 1 d . . . . .
C2 C 0.9174(2) 0.50554(9) 0.56366(8) 0.0456(4) Uani 1 1 d . . . . .
H2 H 1.002970 0.477661 0.590537 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4521(2) 0.63410(10) 0.63175(7) 0.0463(4) Uani 1 1 d . . . . .
C15 C 0.4460(2) 0.42280(10) 0.67170(8) 0.0485(4) Uani 1 1 d . . . . .
H15 H 0.574031 0.419890 0.670751 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7766(2) 0.53335(10) 0.60739(7) 0.0474(4) Uani 1 1 d . . . . .
H1 H 0.806554 0.556460 0.647196 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3145(2) 0.65931(11) 0.66934(8) 0.0538(5) Uani 1 1 d . . . . .
H7 H 0.284695 0.711299 0.668721 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2633(2) 0.53417(11) 0.70850(8) 0.0512(4) Uani 1 1 d . . . . .
H9 H 0.198246 0.500718 0.734642 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2214(2) 0.61026(11) 0.70726(8) 0.0563(5) Uani 1 1 d . . . . .
H8 H 0.128579 0.628526 0.732512 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8504(2) 0.45194(10) 0.51186(9) 0.0516(4) Uani 1 1 d . . . . .
H3A H 0.799096 0.407008 0.532712 0.062 Uiso 1 1 calc R U . . .
H3B H 0.759574 0.477500 0.486632 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5515(2) 0.68856(10) 0.58898(9) 0.0541(5) Uani 1 1 d D . . . .
H12 H 0.638296 0.659309 0.563770 0.065 Uiso 0.67(4) 1 calc R U P A 1
H12A H 0.615924 0.653572 0.559896 0.065 Uiso 0.33(4) 1 calc R U P A 2
C4 C 0.9936(2) 0.42703(10) 0.46659(9) 0.0527(5) Uani 1 1 d . . . . .
H4A H 1.078335 0.396757 0.490994 0.063 Uiso 1 1 calc R U . . .
H4B H 0.945281 0.394695 0.432136 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3806(3) 0.38486(11) 0.60976(10) 0.0635(5) Uani 1 1 d . . . . .
H14A H 0.255000 0.385200 0.609553 0.095 Uiso 1 1 calc R U . . .
H14B H 0.421773 0.332630 0.608118 0.095 Uiso 1 1 calc R U . . .
H14C H 0.423314 0.412537 0.572099 0.095 Uiso 1 1 calc R U . . .
C16 C 0.3868(3) 0.37928(12) 0.73098(11) 0.0688(6) Uani 1 1 d . . . . .
H16A H 0.424056 0.405807 0.770037 0.103 Uiso 1 1 calc R U . . .
H16B H 0.436678 0.328516 0.730343 0.103 Uiso 1 1 calc R U . . .
H16C H 0.261465 0.375488 0.730723 0.103 Uiso 1 1 calc R U . . .
C11 C 0.4357(3) 0.72978(14) 0.54226(11) 0.0806(7) Uani 1 1 d . . . . .
H11A H 0.365285 0.693141 0.518737 0.121 Uiso 1 1 calc R U . . .
H11B H 0.505567 0.758517 0.511596 0.121 Uiso 1 1 calc R U . . .
H11C H 0.361062 0.764396 0.566183 0.121 Uiso 1 1 calc R U . . .
C13 C 0.645(2) 0.7495(9) 0.6286(4) 0.098(3) Uani 0.67(4) 1 d D U P A 1
H13A H 0.560577 0.781590 0.650279 0.147 Uiso 0.67(4) 1 calc R U P A 1
H13B H 0.715613 0.780372 0.599717 0.147 Uiso 0.67(4) 1 calc R U P A 1
H13C H 0.718348 0.725202 0.660865 0.147 Uiso 0.67(4) 1 calc R U P A 1
C13A C 0.694(2) 0.7245(14) 0.6282(8) 0.093(5) Uani 0.33(4) 1 d D U P A 2
H13D H 0.645633 0.748127 0.666840 0.139 Uiso 0.33(4) 1 calc R U P A 2
H13E H 0.751892 0.762986 0.602008 0.139 Uiso 0.33(4) 1 calc R U P A 2
H13F H 0.777012 0.685733 0.640907 0.139 Uiso 0.33(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.4261(19) . ?
N1 C1 1.242(2) . ?
C5 C10 1.410(2) . ?
C5 C6 1.399(2) . ?
C10 C15 1.519(2) . ?
C10 C9 1.389(2) . ?
C2 H2 1.0000 . ?
C2 C1 1.507(2) . ?
C2 C3 1.525(2) . ?
C2 C4 1.517(2) 5_766 ?
C6 C7 1.400(2) . ?
C6 C12 1.522(2) . ?
C15 H15 1.0000 . ?
C15 C14 1.536(3) . ?
C15 C16 1.522(2) . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(3) . ?
C8 H8 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(2) . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C12 C11 1.512(3) . ?
C12 C13 1.539(7) . ?
C12 C13A 1.518(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.71(14) . . ?
C10 C5 N1 117.55(14) . . ?
C6 C5 N1 120.37(14) . . ?
C6 C5 C10 121.85(14) . . ?
C5 C10 C15 119.58(14) . . ?
C9 C10 C5 117.87(16) . . ?
C9 C10 C15 122.54(15) . . ?
C1 C2 H2 108.3 . . ?
C1 C2 C3 112.14(14) . . ?
C1 C2 C4 108.94(14) . 5_766 ?
C3 C2 H2 108.3 . . ?
C4 C2 H2 108.3 5_766 . ?
C4 C2 C3 110.88(14) 5_766 . ?
C5 C6 C7 117.75(15) . . ?
C5 C6 C12 121.42(14) . . ?
C7 C6 C12 120.82(15) . . ?
C10 C15 H15 107.0 . . ?
C10 C15 C14 110.49(14) . . ?
C10 C15 C16 114.29(15) . . ?
C14 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C16 C15 C14 110.58(16) . . ?
N1 C1 C2 122.13(15) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.35(17) . . ?
C8 C7 H7 119.3 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.26(16) . . ?
C8 C9 H9 119.4 . . ?
C7 C8 C9 119.91(16) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.21(14) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C6 C12 H12 108.7 . . ?
C6 C12 H12A 102.4 . . ?
C6 C12 C13 112.1(4) . . ?
C11 C12 C6 111.98(16) . . ?
C11 C12 H12 108.7 . . ?
C11 C12 H12A 102.4 . . ?
C11 C12 C13 106.6(7) . . ?
C11 C12 C13A 125.3(11) . . ?
C13 C12 H12 108.7 . . ?
C13A C12 C6 109.2(8) . . ?
C13A C12 H12A 102.4 . . ?
C2 C4 C3 111.21(14) 5_766 . ?
C2 C4 H4A 109.4 5_766 . ?
C2 C4 H4B 109.4 5_766 . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 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 C5 C10 C15 4.0(2) . . . . ?
N1 C5 C10 C9 -175.08(14) . . . . ?
N1 C5 C6 C7 175.01(14) . . . . ?
N1 C5 C6 C12 -4.0(2) . . . . ?
C5 N1 C1 C2 -176.95(15) . . . . ?
C5 C10 C15 C14 -76.78(19) . . . . ?
C5 C10 C15 C16 157.74(16) . . . . ?
C5 C10 C9 C8 0.1(2) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C12 C11 123.17(18) . . . . ?
C5 C6 C12 C13 -117.1(9) . . . . ?
C5 C6 C12 C13A -93.7(11) . . . . ?
C10 C5 C6 C7 0.7(2) . . . . ?
C10 C5 C6 C12 -178.30(15) . . . . ?
C10 C9 C8 C7 0.2(3) . . . . ?
C2 C3 C4 C2 -55.9(2) . . . 5_766 ?
C6 C5 C10 C15 178.53(15) . . . . ?
C6 C5 C10 C9 -0.6(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C15 C10 C9 C8 -178.96(16) . . . . ?
C1 N1 C5 C10 -104.54(19) . . . . ?
C1 N1 C5 C6 80.9(2) . . . . ?
C1 C2 C3 C4 177.72(14) . . . . ?
C7 C6 C12 C11 -55.8(2) . . . . ?
C7 C6 C12 C13 64.0(9) . . . . ?
C7 C6 C12 C13A 87.3(11) . . . . ?
C9 C10 C15 C14 102.29(19) . . . . ?
C9 C10 C15 C16 -23.2(2) . . . . ?
C3 C2 C1 N1 -15.5(2) . . . . ?
C12 C6 C7 C8 178.68(17) . . . . ?
C4 C2 C1 N1 107.59(19) 5_766 . . . ?
C4 C2 C3 C4 55.7(2) 5_766 . . . ?

_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_transbiscaacbf4
_database_code_depnum_ccdc_archive 'CCDC 2131008'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 N2, 2(B F4)'
_chemical_formula_sum            'C40 H60 B2 F8 N2'
_chemical_formula_weight         742.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.0116(3)
_cell_length_b                   14.7548(4)
_cell_length_c                   15.4039(4)
_cell_angle_alpha                101.896(2)
_cell_angle_beta                 110.7630(10)
_cell_angle_gamma                111.6370(10)
_cell_volume                     2005.29(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.47
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0780 before and 0.0461 after correction. The Ratio of minimum to maximum transmission is 0.8769. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30428
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.059
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6716
_reflns_number_total             7319
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     1466
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+3.7154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2092
_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
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4 \\sim B1A-F1A \\sim B1A-F2A \\sim
B1A-F3A \\sim B1A-F4A \\sim B1B-
 F1B \\sim B1B-F2B \\sim B1B-F3B \\sim B1B-F4B \\sim B2-F5 \\sim B2-F6 \\sim
B2-F7 \\sim B2-F8 \\sim B2-F5A ~
 B2-F6A \\sim B2-F7A \\sim B2-F8A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4 \\sim
F1A-F2A \\sim F1A-F3A \\sim F1A-F4A ~
 F2A-F3A \\sim F2A-F4A \\sim F3A-F4A \\sim F1B-F2B \\sim F1B-F3B \\sim F1B-F4B
\\sim F2B-F3B \\sim F2B-F4B
 \\sim F3B-F4B \\sim F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8
\\sim F7-F8 \\sim F5A-F6A \\sim F5A-F7A
 \\sim F5A-F8A \\sim F6A-F7A \\sim F6A-F8A \\sim F7A-F8A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
B1 \\sim F2 \\sim F3 \\sim F4 \\sim F1 \\sim B1A \\sim F1A \\sim F3A \\sim F4A
\\sim F2A \\sim B1B \\sim F3B \\sim F1B \\sim F4B \\sim F2B: within 3A with
sigma of 0.02 and sigma for terminal atoms of 0.04
B2 \\sim F6 \\sim F8A \\sim F7A \\sim F5A \\sim F7 \\sim F5 \\sim F8 \\sim F6A:
within 3A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 1*[Sof(F2)+Sof(F3)+Sof(F4)+Sof(B1)+Sof(F1)]+1*[Sof(F1A)+Sof(B1A)+Sof(F3A)+
 Sof(F4A)+Sof(F2A)]+1*[Sof(F1B)+Sof(B1B)+Sof(F3B)+Sof(F4B)+Sof(F2B)]=1 with esd
 of 0
 Sof(F5A)=Sof(F7A)=Sof(F8A)=Sof(F6A)=1-FVAR(1)
 Sof(F6)=Sof(F8)=Sof(F5)=Sof(F7)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=1-FVAR(2)
 Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(2)
 Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=Sof(F1)=FVAR(3)
 Sof(F1A)=Sof(B1A)=Sof(F3A)=Sof(F4A)=Sof(F2A)=FVAR(4)
 Sof(F1B)=Sof(B1B)=Sof(F3B)=Sof(F4B)=Sof(F2B)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C37(H37), C34(H34), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,
 H20B), C3(H3A,H3B), C0AA(H0AA,H0AB)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), C11(H11), C31(H31), C9(H9), C29(H29), C10(H10), C30(H30)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C38(H38A,H38B,
 H38C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C36(H36A,H36B,
 H36C), C33(H33A,H33B,H33C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C35(H35A,
 H35B,H35C)
;
_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
N2 N 0.2312(2) 0.79713(17) 0.06949(17) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.8737(2) 0.70513(17) 0.44073(18) 0.0290(5) Uani 1 1 d . . . . .
F6 F 0.4905(4) 0.6559(2) 0.4102(3) 0.0608(9) Uani 0.821(5) 1 d D U P A 1
F8 F 0.5883(3) 0.8276(3) 0.4340(4) 0.0795(13) Uani 0.821(5) 1 d D U P A 1
F5 F 0.4241(5) 0.7611(3) 0.4884(3) 0.0751(11) Uani 0.821(5) 1 d D U P A 1
C21 C 0.1068(3) 0.7245(2) 0.0508(2) 0.0281(6) Uani 1 1 d . . . . .
H21 H 0.0277 0.7373 0.0492 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0952(3) 0.6171(2) 0.0314(2) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.7737(3) 0.5924(2) 0.4108(2) 0.0312(6) Uani 1 1 d . . . . .
C27 C 0.2701(3) 0.9084(2) 0.0928(2) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.8355(3) 0.7765(2) 0.4515(2) 0.0286(6) Uani 1 1 d . . . . .
H1 H 0.7390 0.7618 0.4419 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3398(3) 0.7561(2) 0.0644(3) 0.0362(7) Uani 1 1 d . . . . .
C32 C 0.3385(3) 0.9747(2) 0.1939(2) 0.0346(6) Uani 1 1 d . . . . .
C2 C 0.9540(3) 0.8851(2) 0.4803(2) 0.0308(6) Uani 1 1 d . . . . .
C12 C 0.6859(3) 0.5297(2) 0.3084(2) 0.0350(6) Uani 1 1 d . . . . .
C17 C 0.6695(3) 0.5716(2) 0.2251(2) 0.0367(7) Uani 1 1 d . . . . .
H17 H 0.7510 0.6462 0.2548 0.044 Uiso 1 1 calc R . . . .
F2 F -0.1188(12) 0.8123(10) 0.0359(8) 0.059(2) Uani 0.410(3) 1 d D U P B 1
C39 C -0.0190(3) 0.5427(2) -0.0788(2) 0.0343(6) Uani 1 1 d . . . . .
H39A H -0.1147 0.5417 -0.0936 0.041 Uiso 1 1 calc R . . . .
H39B H 0.0156 0.5701 -0.1239 0.041 Uiso 1 1 calc R . . . .
C4 C 1.0350(3) 0.7478(2) 0.4602(3) 0.0415(8) Uani 1 1 d . . . . .
C8 C 0.7713(3) 0.5541(2) 0.4862(2) 0.0380(7) Uani 1 1 d . . . . .
C37 C 0.3572(3) 0.9373(2) 0.2799(2) 0.0392(7) Uani 1 1 d . . . . .
H37 H 0.3315 0.8613 0.2534 0.047 Uiso 1 1 calc R . . . .
C40 C -0.0426(3) 0.4298(2) -0.1005(2) 0.0342(6) Uani 1 1 d . . . . .
H40A H 0.0515 0.4300 -0.0902 0.041 Uiso 1 1 calc R . . . .
H40B H -0.1174 0.3846 -0.1717 0.041 Uiso 1 1 calc R . . . .
C28 C 0.2373(4) 0.9435(2) 0.0140(2) 0.0386(7) Uani 1 1 d . . . . .
C23 C 0.2575(3) 0.6439(2) 0.0605(3) 0.0371(7) Uani 1 1 d . . . . .
H23A H 0.3056 0.6411 0.1270 0.045 Uiso 1 1 calc R . . . .
H23B H 0.2603 0.5920 0.0100 0.045 Uiso 1 1 calc R . . . .
F7 F 0.3490(4) 0.7205(4) 0.3246(3) 0.0994(14) Uani 0.821(5) 1 d D U P A 1
C19 C 0.9075(4) 0.9240(2) 0.3963(2) 0.0507(9) Uani 1 1 d . . . . .
H19A H 0.8106 0.9206 0.3822 0.061 Uiso 1 1 calc R . . . .
H19B H 0.8952 0.8769 0.3342 0.061 Uiso 1 1 calc R . . . .
C34 C 0.1397(4) 0.8720(3) -0.0968(2) 0.0487(9) Uani 1 1 d . . . . .
H34 H 0.1195 0.7982 -0.1043 0.058 Uiso 1 1 calc R . . . .
F3 F -0.1208(14) 0.7301(12) 0.1424(11) 0.063(3) Uani 0.410(3) 1 d D U P B 1
C20 C 1.0222(4) 1.0381(2) 0.4241(2) 0.0481(9) Uani 1 1 d . . . . .
H20A H 1.1177 1.0408 0.4345 0.058 Uiso 1 1 calc R . . . .
H20B H 0.9880 1.0602 0.3677 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8425(4) 0.6227(3) 0.5971(2) 0.0493(9) Uani 1 1 d . . . . .
H14 H 0.9076 0.6970 0.6081 0.059 Uiso 1 1 calc R . . . .
C26 C 0.3561(4) 0.7602(3) -0.0287(3) 0.0494(8) Uani 1 1 d . . . . .
H26A H 0.2597 0.7135 -0.0889 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.4275 0.7368 -0.0318 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.3915 0.8328 -0.0255 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.5994(4) 0.4218(2) 0.2822(3) 0.0520(9) Uani 1 1 d . . . . .
H11 H 0.5384 0.3759 0.2131 0.062 Uiso 1 1 calc R . . . .
C31 C 0.3825(4) 1.0814(2) 0.2153(3) 0.0527(9) Uani 1 1 d . . . . .
H31 H 0.4306 1.1292 0.2833 0.063 Uiso 1 1 calc R . . . .
C9 C 0.6836(4) 0.4457(2) 0.4555(3) 0.0494(9) Uani 1 1 d . . . . .
H9 H 0.6807 0.4162 0.5045 0.059 Uiso 1 1 calc R . . . .
C25 C 0.4903(3) 0.8228(3) 0.1585(3) 0.0483(8) Uani 1 1 d . . . . .
H25A H 0.5267 0.8976 0.1687 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.5608 0.8009 0.1502 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.4804 0.8129 0.2171 0.072 Uiso 1 1 calc GR . . . .
C29 C 0.2867(4) 1.0519(3) 0.0412(3) 0.0547(10) Uani 1 1 d . . . . .
H29 H 0.2706 1.0794 -0.0099 0.066 Uiso 1 1 calc R . . . .
C18 C 0.6818(4) 0.5078(3) 0.1398(3) 0.0474(8) Uani 1 1 d . . . . .
H18A H 0.7715 0.5011 0.1680 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.6873 0.5442 0.0937 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.5945 0.4373 0.1030 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.6010(5) 0.3809(3) 0.3546(3) 0.0590(11) Uani 1 1 d . . . . .
H10 H 0.5443 0.3069 0.3350 0.071 Uiso 1 1 calc R . . . .
C38 C 0.5167(4) 0.9995(3) 0.3655(3) 0.0525(9) Uani 1 1 d . . . . .
H38A H 0.5849 1.0008 0.3381 0.079 Uiso 1 1 calc GR . . . .
H38B H 0.5280 0.9655 0.4141 0.079 Uiso 1 1 calc GR . . . .
H38C H 0.5393 1.0720 0.3993 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.5228(4) 0.5722(3) 0.1836(3) 0.0543(9) Uani 1 1 d . . . . .
H16A H 0.4413 0.5002 0.1571 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.5129 0.5985 0.1294 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.5195 0.6183 0.2375 0.081 Uiso 1 1 calc GR . . . .
C6 C 1.0377(4) 0.7026(3) 0.3647(3) 0.0552(9) Uani 1 1 d . . . . .
H6A H 0.9850 0.6251 0.3394 0.083 Uiso 1 1 calc GR . . . .
H6B H 1.1407 0.7271 0.3781 0.083 Uiso 1 1 calc GR . . . .
H6C H 0.9891 0.7259 0.3142 0.083 Uiso 1 1 calc GR . . . .
F4 F -0.3390(11) 0.7073(9) 0.0295(9) 0.088(4) Uani 0.410(3) 1 d D U P B 1
C5 C 1.1207(4) 0.7190(3) 0.5401(3) 0.0594(10) Uani 1 1 d . . . . .
H5A H 1.1251 0.7524 0.6039 0.089 Uiso 1 1 calc GR . . . .
H5B H 1.2215 0.7438 0.5487 0.089 Uiso 1 1 calc GR . . . .
H5C H 1.0711 0.6420 0.5195 0.089 Uiso 1 1 calc GR . . . .
C30 C 0.3575(5) 1.1187(3) 0.1393(3) 0.0652(12) Uani 1 1 d . . . . .
H30 H 0.3902 1.1922 0.1557 0.078 Uiso 1 1 calc R . . . .
C36 C 0.2505(5) 0.9447(3) 0.3183(3) 0.0638(11) Uani 1 1 d . . . . .
H36A H 0.2764 1.0190 0.3474 0.096 Uiso 1 1 calc GR . . . .
H36B H 0.2571 0.9149 0.3700 0.096 Uiso 1 1 calc GR . . . .
H36C H 0.1490 0.9050 0.2624 0.096 Uiso 1 1 calc GR . . . .
C33 C -0.0078(5) 0.8737(3) -0.1325(3) 0.0701(13) Uani 1 1 d . . . . .
H33A H -0.0584 0.8449 -0.0957 0.105 Uiso 1 1 calc GR . . . .
H33B H -0.0704 0.8306 -0.2048 0.105 Uiso 1 1 calc GR . . . .
H33C H 0.0110 0.9467 -0.1198 0.105 Uiso 1 1 calc GR . . . .
C13 C 0.7191(6) 0.6213(3) 0.6224(3) 0.0726(13) Uani 1 1 d . . . . .
H13A H 0.6649 0.6498 0.5814 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.7629 0.6647 0.6939 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.6506 0.5484 0.6082 0.109 Uiso 1 1 calc GR . . . .
B2 B 0.4596(4) 0.7380(3) 0.4128(3) 0.0454(9) Uani 1 1 d D U . . .
C15 C 0.9387(6) 0.5870(3) 0.6657(3) 0.0772(14) Uani 1 1 d . . . . .
H15A H 0.8758 0.5160 0.6591 0.116 Uiso 1 1 calc GR . . . .
H15B H 0.9879 0.6365 0.7358 0.116 Uiso 1 1 calc GR . . . .
H15C H 1.0136 0.5859 0.6458 0.116 Uiso 1 1 calc GR . . . .
C35 C 0.2138(6) 0.9052(3) -0.1618(3) 0.0753(14) Uani 1 1 d . . . . .
H35A H 0.2309 0.9764 -0.1573 0.113 Uiso 1 1 calc GR . . . .
H35B H 0.1487 0.8552 -0.2320 0.113 Uiso 1 1 calc GR . . . .
H35C H 0.3088 0.9048 -0.1371 0.113 Uiso 1 1 calc GR . . . .
C3 C 1.0948(5) 0.8693(3) 0.5122(6) 0.0276(16) Uani 0.647(16) 1 d . . P C 1
H3A H 1.1622 0.9098 0.4893 0.033 Uiso 0.647(16) 1 calc R . P C 1
H3B H 1.1495 0.8934 0.5864 0.033 Uiso 0.647(16) 1 calc R . P C 1
B1 B -0.1922(14) 0.7749(10) 0.0881(9) 0.046(3) Uani 0.410(3) 1 d D U P B 1
F1 F -0.1797(10) 0.8610(7) 0.1546(7) 0.067(2) Uani 0.410(3) 1 d D U P B 1
F1A F -0.2020(7) 0.6621(4) 0.0264(6) 0.0825(19) Uani 0.426(3) 1 d D U P D 2
B1A B -0.2013(13) 0.7542(9) 0.0699(9) 0.054(4) Uani 0.426(3) 1 d D U P D 2
F3A F -0.1918(11) 0.7641(7) 0.1627(6) 0.110(3) Uani 0.426(3) 1 d D U P D 2
F4A F -0.0854(11) 0.8415(7) 0.0771(7) 0.064(3) Uani 0.426(3) 1 d D U P D 2
F2A F -0.3368(10) 0.7408(7) 0.0067(9) 0.087(3) Uani 0.426(3) 1 d D U P D 2
F5A F 0.5419(19) 0.7073(19) 0.4752(16) 0.111(6) Uani 0.179(5) 1 d D U P A 2
F7A F 0.404(2) 0.7924(14) 0.4529(17) 0.099(6) Uani 0.179(5) 1 d D U P A 2
F8A F 0.5206(19) 0.7749(12) 0.3585(13) 0.065(4) Uani 0.179(5) 1 d D U P A 2
F6A F 0.3261(15) 0.6410(11) 0.3378(12) 0.101(6) Uani 0.179(5) 1 d D U P A 2
C0AA C 1.0622(13) 0.8583(7) 0.4476(15) 0.044(4) Uani 0.353(16) 1 d . . P C 2
H0AA H 1.1667 0.9139 0.4920 0.053 Uiso 0.353(16) 1 calc R . P C 2
H0AB H 1.0360 0.8503 0.3770 0.053 Uiso 0.353(16) 1 calc R . P C 2
F1B F -0.131(3) 0.8777(17) 0.1476(18) 0.084(7) Uani 0.164(3) 1 d D U P E 3
B1B B -0.186(3) 0.7724(19) 0.0927(16) 0.065(8) Uani 0.164(3) 1 d D U P E 3
F3B F -0.185(2) 0.7559(17) 0.0020(14) 0.078(5) Uani 0.164(3) 1 d D U P E 3
F4B F -0.103(4) 0.735(3) 0.149(2) 0.062(7) Uani 0.164(3) 1 d D U P E 3
F2B F -0.330(2) 0.722(2) 0.0723(18) 0.083(6) Uani 0.164(3) 1 d D U P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C21 1.272(3) . ?
N2 C27 1.462(3) . ?
N2 C24 1.544(4) . ?
N1 C7 1.472(3) . ?
N1 C1 1.272(3) . ?
N1 C4 1.537(4) . ?
F6 B2 1.370(4) . ?
F8 B2 1.406(5) . ?
F5 B2 1.371(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.499(4) . ?
C22 C39 1.539(4) . ?
C22 C40 1.546(4) 2_565 ?
C22 C23 1.546(4) . ?
C7 C12 1.392(4) . ?
C7 C8 1.396(4) . ?
C27 C32 1.395(4) . ?
C27 C28 1.399(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.491(4) . ?
C24 C23 1.543(4) . ?
C24 C26 1.517(5) . ?
C24 C25 1.524(5) . ?
C32 C37 1.514(4) . ?
C32 C31 1.390(4) . ?
C2 C19 1.524(4) . ?
C2 C20 1.529(4) 2_776 ?
C2 C3 1.573(5) . ?
C2 C0AA 1.588(11) . ?
C12 C17 1.518(4) . ?
C12 C11 1.396(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.531(4) . ?
C17 C16 1.516(5) . ?
F2 B1 1.385(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(4) . ?
C4 C6 1.501(5) . ?
C4 C5 1.507(5) . ?
C4 C3 1.566(5) . ?
C4 C0AA 1.612(11) . ?
C8 C14 1.519(4) . ?
C8 C9 1.393(4) . ?
C37 H37 1.0000 . ?
C37 C38 1.528(4) . ?
C37 C36 1.519(5) . ?
C40 C22 1.547(4) 2_565 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C28 C34 1.517(4) . ?
C28 C29 1.396(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
F7 B2 1.360(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.537(4) . ?
C34 H34 1.0000 . ?
C34 C33 1.531(6) . ?
C34 C35 1.547(5) . ?
F3 B1 1.378(11) . ?
C20 C2 1.529(4) 2_776 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C13 1.536(6) . ?
C14 C15 1.537(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.370(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.360(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F4 B1 1.352(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C30 H30 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
B2 F5A 1.347(11) . ?
B2 F7A 1.348(11) . ?
B2 F8A 1.329(9) . ?
B2 F6A 1.451(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
B1 F1 1.385(12) . ?
F1A B1A 1.381(12) . ?
B1A F3A 1.368(11) . ?
B1A F4A 1.389(11) . ?
B1A F2A 1.374(11) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
F1B B1B 1.378(14) . ?
B1B F3B 1.369(14) . ?
B1B F4B 1.373(14) . ?
B1B F2B 1.363(14) . ?

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
C21 N2 C27 124.6(2) . . ?
C21 N2 C24 113.1(2) . . ?
C27 N2 C24 122.3(2) . . ?
C7 N1 C4 122.9(2) . . ?
C1 N1 C7 123.8(2) . . ?
C1 N1 C4 113.3(2) . . ?
N2 C21 H21 122.8 . . ?
N2 C21 C22 114.5(2) . . ?
C22 C21 H21 122.8 . . ?
C21 C22 C39 110.0(2) . . ?
C21 C22 C40 109.5(2) . 2_565 ?
C21 C22 C23 101.3(2) . . ?
C39 C22 C40 108.3(2) . 2_565 ?
C39 C22 C23 115.4(2) . . ?
C23 C22 C40 112.0(2) . 2_565 ?
C12 C7 N1 117.9(2) . . ?
C12 C7 C8 123.6(3) . . ?
C8 C7 N1 118.5(3) . . ?
C32 C27 N2 117.6(2) . . ?
C32 C27 C28 123.2(3) . . ?
C28 C27 N2 119.2(2) . . ?
N1 C1 H1 122.6 . . ?
N1 C1 C2 114.7(2) . . ?
C2 C1 H1 122.6 . . ?
C23 C24 N2 100.1(2) . . ?
C26 C24 N2 108.4(3) . . ?
C26 C24 C23 115.0(3) . . ?
C26 C24 C25 110.2(3) . . ?
C25 C24 N2 110.8(2) . . ?
C25 C24 C23 111.7(3) . . ?
C27 C32 C37 124.7(3) . . ?
C31 C32 C27 116.9(3) . . ?
C31 C32 C37 118.2(3) . . ?
C1 C2 C19 109.5(2) . . ?
C1 C2 C20 110.6(2) . 2_776 ?
C1 C2 C3 101.1(2) . . ?
C1 C2 C0AA 100.5(4) . . ?
C19 C2 C20 107.9(3) . 2_776 ?
C19 C2 C3 121.6(4) . . ?
C19 C2 C0AA 92.4(7) . . ?
C20 C2 C3 105.9(3) 2_776 . ?
C20 C2 C0AA 133.6(7) 2_776 . ?
C7 C12 C17 124.6(3) . . ?
C7 C12 C11 116.6(3) . . ?
C11 C12 C17 118.6(3) . . ?
C12 C17 H17 108.1 . . ?
C12 C17 C18 112.3(3) . . ?
C18 C17 H17 108.1 . . ?
C16 C17 C12 110.2(3) . . ?
C16 C17 H17 108.1 . . ?
C16 C17 C18 109.9(3) . . ?
C22 C39 H39A 109.2 . . ?
C22 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C22 112.0(2) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
N1 C4 C3 100.1(2) . . ?
N1 C4 C0AA 98.7(4) . . ?
C6 C4 N1 109.7(3) . . ?
C6 C4 C5 109.2(3) . . ?
C6 C4 C3 121.4(4) . . ?
C6 C4 C0AA 92.6(7) . . ?
C5 C4 N1 111.0(3) . . ?
C5 C4 C3 105.1(4) . . ?
C5 C4 C0AA 133.3(7) . . ?
C7 C8 C14 124.9(3) . . ?
C9 C8 C7 117.0(3) . . ?
C9 C8 C14 117.7(3) . . ?
C32 C37 H37 108.1 . . ?
C32 C37 C38 112.1(3) . . ?
C32 C37 C36 109.9(3) . . ?
C38 C37 H37 108.1 . . ?
C36 C37 H37 108.1 . . ?
C36 C37 C38 110.6(3) . . ?
C22 C40 H40A 109.3 2_565 . ?
C22 C40 H40B 109.3 2_565 . ?
C39 C40 C22 111.7(2) . 2_565 ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C27 C28 C34 125.0(3) . . ?
C29 C28 C27 116.6(3) . . ?
C29 C28 C34 118.1(3) . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C24 C23 C22 108.0(2) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C2 C19 H19A 109.3 . . ?
C2 C19 H19B 109.3 . . ?
C2 C19 C20 111.8(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C28 C34 H34 108.4 . . ?
C28 C34 C33 108.4(3) . . ?
C28 C34 C35 112.4(3) . . ?
C33 C34 H34 108.4 . . ?
C33 C34 C35 110.6(3) . . ?
C35 C34 H34 108.4 . . ?
C2 C20 C19 111.7(3) 2_776 . ?
C2 C20 H20A 109.3 2_776 . ?
C2 C20 H20B 109.3 2_776 . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C8 C14 H14 108.2 . . ?
C8 C14 C13 108.3(3) . . ?
C8 C14 C15 112.4(3) . . ?
C13 C14 H14 108.2 . . ?
C13 C14 C15 111.4(4) . . ?
C15 C14 H14 108.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29 119.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F6 B2 F8 107.9(3) . . ?
F6 B2 F5 110.6(3) . . ?
F5 B2 F8 107.9(4) . . ?
F7 B2 F6 113.9(4) . . ?
F7 B2 F8 107.4(3) . . ?
F7 B2 F5 109.0(4) . . ?
F5A B2 F7A 115.6(13) . . ?
F5A B2 F6A 105.3(11) . . ?
F7A B2 F6A 102.1(11) . . ?
F8A B2 F5A 111.6(11) . . ?
F8A B2 F7A 117.3(11) . . ?
F8A B2 F6A 102.8(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4 C3 C2 105.8(3) . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
F2 B1 F1 107.5(10) . . ?
F3 B1 F2 107.9(11) . . ?
F3 B1 F1 108.8(11) . . ?
F4 B1 F2 114.3(12) . . ?
F4 B1 F3 111.7(10) . . ?
F4 B1 F1 106.3(10) . . ?
F1A B1A F4A 110.7(10) . . ?
F3A B1A F1A 110.3(10) . . ?
F3A B1A F4A 110.7(10) . . ?
F3A B1A F2A 108.9(11) . . ?
F2A B1A F1A 104.5(9) . . ?
F2A B1A F4A 111.6(10) . . ?
C2 C0AA C4 103.0(7) . . ?
C2 C0AA H0AA 111.2 . . ?
C2 C0AA H0AB 111.2 . . ?
C4 C0AA H0AA 111.2 . . ?
C4 C0AA H0AB 111.2 . . ?
H0AA C0AA H0AB 109.1 . . ?
F3B B1B F1B 112.3(18) . . ?
F3B B1B F4B 110.7(18) . . ?
F4B B1B F1B 108.6(18) . . ?
F2B B1B F1B 106.3(17) . . ?
F2B B1B F3B 107.1(16) . . ?
F2B B1B F4B 111.8(19) . . ?

_olex2_submission_original_sample_id 'trans-Dippiminium BF4'
_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_mo_20210630_transbicaacrhcodcl
_database_code_depnum_ccdc_archive 'CCDC 2131012'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bmpuerta@ucalgary.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H82 Cl2 N2 Rh2'
_chemical_formula_sum            'C56 H82 Cl2 N2 Rh2'
_chemical_formula_weight         1059.95
_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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0958(7)
_cell_length_b                   10.4702(8)
_cell_length_c                   13.2620(10)
_cell_angle_alpha                70.5240(10)
_cell_angle_beta                 86.6190(10)
_cell_angle_gamma                83.2740(10)
_cell_volume                     1312.25(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0464 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9540.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             556
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4933
_reflns_number_total             5994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.030
_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)+(0.0487P)²+0.0670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0929
_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 Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_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
Rh1 Rh 0.16011(2) 0.83108(2) 0.78746(2) 0.01857(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31019(7) 1.00404(8) 0.72617(6) 0.02921(18) Uani 1 1 d . . . . .
N1 N 0.2798(2) 0.7161(2) 0.61559(18) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.1918(2) 0.7997(3) 0.6462(2) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.1183(3) 0.8962(3) 0.5463(2) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.1850(3) 0.8537(3) 0.4535(2) 0.0205(6) Uani 1 1 d . . . . .
H3A H 0.127844 0.800673 0.430638 0.025 Uiso 1 1 calc R U . . .
H3B H 0.202244 0.933413 0.393085 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3151(3) 0.7687(3) 0.4955(2) 0.0207(6) Uani 1 1 d . . . . .
C5 C 0.4287(3) 0.8578(4) 0.4808(3) 0.0355(8) Uani 1 1 d . . . . .
H5A H 0.406054 0.922896 0.517354 0.053 Uiso 1 1 calc R U . . .
H5B H 0.442731 0.904962 0.405994 0.053 Uiso 1 1 calc R U . . .
H5C H 0.508754 0.801735 0.509894 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3554(3) 0.6577(3) 0.4468(3) 0.0349(8) Uani 1 1 d . . . . .
H6A H 0.429489 0.598909 0.484725 0.052 Uiso 1 1 calc R U . . .
H6B H 0.380662 0.698086 0.372980 0.052 Uiso 1 1 calc R U . . .
H6C H 0.281584 0.605665 0.451750 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3411(3) 0.5871(3) 0.6871(2) 0.0195(6) Uani 1 1 d . . . . .
C8 C 0.4531(3) 0.5810(3) 0.7471(3) 0.0267(7) Uani 1 1 d . . . . .
C9 C 0.5024(3) 0.4532(4) 0.8154(3) 0.0399(9) Uani 1 1 d . . . . .
H9 H 0.574888 0.446593 0.857688 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4470(4) 0.3367(4) 0.8221(3) 0.0438(9) Uani 1 1 d . . . . .
H10 H 0.483745 0.252619 0.866746 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3377(3) 0.3443(3) 0.7631(3) 0.0355(8) Uani 1 1 d . . . . .
H11 H 0.300047 0.265137 0.768972 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2821(3) 0.4690(3) 0.6944(2) 0.0237(6) Uani 1 1 d . . . . .
C13 C 0.5153(3) 0.7188(4) 0.8574(3) 0.0356(8) Uani 1 1 d . . . . .
H13A H 0.424834 0.720514 0.884029 0.053 Uiso 1 1 calc R U . . .
H13B H 0.550281 0.801939 0.853046 0.053 Uiso 1 1 calc R U . . .
H13C H 0.568361 0.642952 0.904928 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5192(3) 0.7046(3) 0.7461(3) 0.0288(7) Uani 1 1 d . . . . .
H14 H 0.469700 0.785953 0.697802 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6644(3) 0.6970(4) 0.7038(3) 0.0405(9) Uani 1 1 d . . . . .
H15A H 0.715399 0.619480 0.751438 0.061 Uiso 1 1 calc R U . . .
H15B H 0.702407 0.778478 0.699578 0.061 Uiso 1 1 calc R U . . .
H15C H 0.665735 0.688187 0.633930 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0386(3) 0.4307(4) 0.7101(3) 0.0404(9) Uani 1 1 d . . . . .
H16A H -0.038860 0.435353 0.669909 0.061 Uiso 1 1 calc R U . . .
H16B H 0.022353 0.493049 0.749705 0.061 Uiso 1 1 calc R U . . .
H16C H 0.057424 0.339781 0.758839 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1577(3) 0.4687(3) 0.6337(2) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.135720 0.560924 0.583809 0.029 Uiso 1 1 calc R U . . .
C18 C 0.1809(4) 0.3708(3) 0.5691(3) 0.0384(8) Uani 1 1 d . . . . .
H18A H 0.260891 0.388341 0.526201 0.058 Uiso 1 1 calc R U . . .
H18B H 0.106463 0.384097 0.523564 0.058 Uiso 1 1 calc R U . . .
H18C H 0.189715 0.278631 0.617135 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1618(3) 0.8595(4) 0.9463(3) 0.0315(7) Uani 1 1 d . . . . .
H19 H 0.235201 0.908133 0.955283 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0575(3) 0.9423(4) 0.8873(3) 0.0353(8) Uani 1 1 d . . . . .
H20 H 0.069854 1.039426 0.862596 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0870(3) 0.9137(4) 0.8983(3) 0.0436(9) Uani 1 1 d . . . . .
H21A H -0.134541 0.974923 0.836243 0.052 Uiso 1 1 calc R U . . .
H21B H -0.126530 0.932634 0.960910 0.052 Uiso 1 1 calc R U . . .
C22 C -0.1050(3) 0.7670(4) 0.9085(3) 0.0374(8) Uani 1 1 d . . . . .
H22A H -0.098782 0.710652 0.983095 0.045 Uiso 1 1 calc R U . . .
H22B H -0.193314 0.763905 0.884778 0.045 Uiso 1 1 calc R U . . .
C23 C -0.0015(3) 0.7093(3) 0.8432(2) 0.0240(6) Uani 1 1 d . . . . .
H23 H -0.038904 0.681104 0.788378 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1194(3) 0.6349(3) 0.8843(2) 0.0230(6) Uani 1 1 d . . . . .
H24 H 0.150356 0.563808 0.852960 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1656(3) 0.6039(3) 0.9970(2) 0.0324(8) Uani 1 1 d . . . . .
H25A H 0.259479 0.570076 1.000529 0.039 Uiso 1 1 calc R U . . .
H25B H 0.116870 0.532260 1.044981 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1461(4) 0.7277(4) 1.0356(3) 0.0389(9) Uani 1 1 d . . . . .
H26A H 0.057683 0.732564 1.067824 0.047 Uiso 1 1 calc R U . . .
H26B H 0.210602 0.715846 1.090179 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1169(3) 1.0485(3) 0.5291(2) 0.0178(6) Uani 1 1 d . . . . .
H27A H 0.084199 1.066228 0.593913 0.021 Uiso 1 1 calc R U . . .
H27B H 0.207268 1.073720 0.514993 0.021 Uiso 1 1 calc R U . . .
C28 C 0.0293(3) 1.1360(3) 0.4362(2) 0.0192(6) Uani 1 1 d . . . . .
H28A H 0.064268 1.121048 0.370932 0.023 Uiso 1 1 calc R U . . .
H28B H 0.032971 1.231335 0.427444 0.023 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
Rh1 Cl1 2.3983(8) . ?
Rh1 C1 2.008(3) . ?
Rh1 C19 2.225(3) . ?
Rh1 C20 2.183(3) . ?
Rh1 C23 2.133(3) . ?
Rh1 C24 2.100(3) . ?
N1 C1 1.317(3) . ?
N1 C4 1.537(3) . ?
N1 C7 1.458(3) . ?
C1 C2 1.541(4) . ?
C2 C3 1.538(4) . ?
C2 C27 1.532(4) . ?
C2 C28 1.554(4) 2_576 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.519(4) . ?
C4 C5 1.526(4) . ?
C4 C6 1.514(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.404(4) . ?
C7 C12 1.407(4) . ?
C8 C9 1.396(5) . ?
C8 C14 1.520(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(4) . ?
C12 C17 1.531(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.529(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.542(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.526(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.532(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.380(5) . ?
C19 C26 1.507(5) . ?
C20 H20 0.9800 . ?
C20 C21 1.512(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.528(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.516(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.402(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.510(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.533(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.524(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 Cl1 87.65(8) . . ?
C1 Rh1 C19 170.42(11) . . ?
C1 Rh1 C20 151.24(13) . . ?
C1 Rh1 C23 97.57(11) . . ?
C1 Rh1 C24 99.70(11) . . ?
C19 Rh1 Cl1 86.89(9) . . ?
C20 Rh1 Cl1 88.89(10) . . ?
C20 Rh1 C19 36.46(12) . . ?
C23 Rh1 Cl1 168.76(8) . . ?
C23 Rh1 C19 89.21(12) . . ?
C23 Rh1 C20 81.74(12) . . ?
C24 Rh1 Cl1 150.17(8) . . ?
C24 Rh1 C19 81.36(12) . . ?
C24 Rh1 C20 97.41(13) . . ?
C24 Rh1 C23 38.68(11) . . ?
C1 N1 C4 113.3(2) . . ?
C1 N1 C7 124.4(2) . . ?
C7 N1 C4 122.3(2) . . ?
N1 C1 Rh1 131.5(2) . . ?
N1 C1 C2 108.0(2) . . ?
C2 C1 Rh1 120.06(18) . . ?
C1 C2 C28 105.6(2) . 2_576 ?
C3 C2 C1 104.3(2) . . ?
C3 C2 C28 111.2(2) . 2_576 ?
C27 C2 C1 115.4(2) . . ?
C27 C2 C3 113.5(2) . . ?
C27 C2 C28 106.6(2) . 2_576 ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.6(2) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C3 C4 N1 99.8(2) . . ?
C3 C4 C5 111.4(2) . . ?
C5 C4 N1 107.4(2) . . ?
C6 C4 N1 114.3(2) . . ?
C6 C4 C3 113.8(3) . . ?
C6 C4 C5 109.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 121.6(3) . . ?
C8 C7 C12 121.4(3) . . ?
C12 C7 N1 117.1(2) . . ?
C7 C8 C14 124.3(3) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 C14 118.4(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C17 124.1(3) . . ?
C11 C12 C7 118.3(3) . . ?
C11 C12 C17 117.5(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C8 C14 C13 111.4(3) . . ?
C8 C14 H14 108.1 . . ?
C8 C14 C15 110.8(3) . . ?
C13 C14 H14 108.1 . . ?
C13 C14 C15 110.1(3) . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C12 C17 H17 108.2 . . ?
C12 C17 C18 112.0(2) . . ?
C16 C17 C12 111.1(3) . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C18 109.1(3) . . ?
C18 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Rh1 C19 H19 114.5 . . ?
C20 C19 Rh1 70.09(18) . . ?
C20 C19 H19 114.5 . . ?
C20 C19 C26 124.1(3) . . ?
C26 C19 Rh1 111.0(2) . . ?
C26 C19 H19 114.5 . . ?
Rh1 C20 H20 113.9 . . ?
C19 C20 Rh1 73.44(18) . . ?
C19 C20 H20 113.9 . . ?
C19 C20 C21 126.2(4) . . ?
C21 C20 Rh1 107.5(2) . . ?
C21 C20 H20 113.9 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C20 C21 C22 113.2(3) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 112.3(3) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
Rh1 C23 H23 114.2 . . ?
C22 C23 Rh1 113.1(2) . . ?
C22 C23 H23 114.2 . . ?
C24 C23 Rh1 69.40(16) . . ?
C24 C23 C22 123.7(3) . . ?
C24 C23 H23 114.2 . . ?
Rh1 C24 H24 113.7 . . ?
C23 C24 Rh1 71.92(17) . . ?
C23 C24 H24 113.7 . . ?
C23 C24 C25 125.3(3) . . ?
C25 C24 Rh1 111.0(2) . . ?
C25 C24 H24 113.7 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.3(3) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C19 C26 C25 112.6(3) . . ?
C19 C26 H26A 109.1 . . ?
C19 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C2 C27 H27A 109.2 . . ?
C2 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C2 112.1(2) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C2 C28 H28A 109.1 2_576 . ?
C2 C28 H28B 109.1 2_576 . ?
C27 C28 C2 112.4(2) . 2_576 ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?

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
Rh1 C1 C2 C3 171.07(17) . . . . ?
Rh1 C1 C2 C27 45.9(3) . . . . ?
Rh1 C1 C2 C28 -71.6(2) . . . 2_576 ?
Rh1 C19 C20 C21 99.9(3) . . . . ?
Rh1 C19 C26 C25 13.3(3) . . . . ?
Rh1 C20 C21 C22 38.0(4) . . . . ?
Rh1 C23 C24 C25 103.3(3) . . . . ?
Rh1 C24 C25 C26 36.5(3) . . . . ?
N1 C1 C2 C3 -1.8(3) . . . . ?
N1 C1 C2 C27 -127.0(2) . . . . ?
N1 C1 C2 C28 115.6(2) . . . 2_576 ?
N1 C7 C8 C9 178.3(3) . . . . ?
N1 C7 C8 C14 1.3(4) . . . . ?
N1 C7 C12 C11 -179.3(3) . . . . ?
N1 C7 C12 C17 -1.0(4) . . . . ?
C1 N1 C4 C3 -29.0(3) . . . . ?
C1 N1 C4 C5 87.2(3) . . . . ?
C1 N1 C4 C6 -150.8(2) . . . . ?
C1 N1 C7 C8 -83.8(3) . . . . ?
C1 N1 C7 C12 95.5(3) . . . . ?
C1 C2 C3 C4 -16.2(3) . . . . ?
C1 C2 C27 C28 -173.5(2) . . . . ?
C2 C3 C4 N1 25.4(3) . . . . ?
C2 C3 C4 C5 -87.8(3) . . . . ?
C2 C3 C4 C6 147.6(2) . . . . ?
C2 C27 C28 C2 60.0(3) . . . 2_576 ?
C3 C2 C27 C28 66.2(3) . . . . ?
C4 N1 C1 Rh1 -152.0(2) . . . . ?
C4 N1 C1 C2 19.7(3) . . . . ?
C4 N1 C7 C8 95.0(3) . . . . ?
C4 N1 C7 C12 -85.8(3) . . . . ?
C7 N1 C1 Rh1 26.8(4) . . . . ?
C7 N1 C1 C2 -161.4(2) . . . . ?
C7 N1 C4 C3 152.1(2) . . . . ?
C7 N1 C4 C5 -91.7(3) . . . . ?
C7 N1 C4 C6 30.3(4) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C7 C8 C14 C13 119.1(3) . . . . ?
C7 C8 C14 C15 -117.9(3) . . . . ?
C7 C12 C17 C16 -111.3(3) . . . . ?
C7 C12 C17 C18 126.4(3) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C7 C12 C17 178.2(3) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C9 C8 C14 C13 -57.9(4) . . . . ?
C9 C8 C14 C15 65.1(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C10 C11 C12 C17 -178.4(3) . . . . ?
C11 C12 C17 C16 67.0(4) . . . . ?
C11 C12 C17 C18 -55.3(4) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C12 C7 C8 C14 -177.9(3) . . . . ?
C14 C8 C9 C10 179.1(3) . . . . ?
C19 C20 C21 C22 -44.0(5) . . . . ?
C20 C19 C26 C25 92.9(4) . . . . ?
C20 C21 C22 C23 -34.5(4) . . . . ?
C21 C22 C23 Rh1 13.0(4) . . . . ?
C21 C22 C23 C24 92.9(4) . . . . ?
C22 C23 C24 Rh1 -104.6(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 -45.6(4) . . . . ?
C24 C25 C26 C19 -32.8(4) . . . . ?
C26 C19 C20 Rh1 -102.4(3) . . . . ?
C26 C19 C20 C21 -2.5(5) . . . . ?
C27 C2 C3 C4 110.2(2) . . . . ?
C28 C2 C3 C4 -129.6(2) 2_576 . . . ?
C28 C2 C27 C28 -56.6(3) 2_576 . . . ?

_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_mo_20210719_transdicaac_0m
_database_code_depnum_ccdc_archive 'CCDC 2131010'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H58 N2'
_chemical_formula_sum            'C40 H58 N2'
_chemical_formula_weight         566.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.2714(14)
_cell_length_b                   12.6303(19)
_cell_length_c                   15.352(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.001(2)
_cell_angle_gamma                90
_cell_volume                     1775.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.412
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0542 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.9551. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.1360
1.00 0.00 1.00 0.1840
0.00 0.00 -1.00 0.1460
0.00 0.00 1.00 0.1870
-1.00 0.00 1.00 0.1830
1.00 0.00 -1.00 0.2040
-1.00 0.00 0.00 0.1590
1.00 0.00 0.00 0.2020
0.00 1.00 0.00 0.1290
0.00 -1.00 0.00 0.1420
-1.00 -1.00 0.00 0.1370
1.00 1.00 0.00 0.1950
0.00 1.00 1.00 0.1370
0.00 -1.00 -1.00 0.1220

_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.284
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3049
_reflns_number_total             4076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1185
_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 Ternary CH refined with riding coordinates:
 C17(H17), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C3(H3B,H3A)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C),
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_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 0.44468(11) 0.20437(8) 0.66986(7) 0.0235(2) Uani 1 1 d . . . . .
C1 C 0.53033(13) 0.12428(10) 0.66091(8) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.47456(13) 0.27808(10) 0.74296(8) 0.0244(3) Uani 1 1 d . . . . .
C2 C 0.47009(13) 0.07366(10) 0.57264(8) 0.0246(3) Uani 1 1 d . . . . .
C8 C 0.40890(14) 0.26129(11) 0.81812(8) 0.0275(3) Uani 1 1 d . . . . .
C4 C 0.31382(13) 0.22467(11) 0.59723(8) 0.0279(3) Uani 1 1 d . . . . .
C12 C 0.56951(13) 0.36323(11) 0.73626(8) 0.0270(3) Uani 1 1 d . . . . .
C19 C 0.57797(14) 0.10062(11) 0.50905(8) 0.0280(3) Uani 1 1 d . . . . .
H19A H 0.579853 0.178292 0.500631 0.034 Uiso 1 1 calc R U . . .
H19B H 0.677303 0.077898 0.535698 0.034 Uiso 1 1 calc R U . . .
C17 C 0.33178(15) 0.15831(11) 0.83307(9) 0.0322(3) Uani 1 1 d . . . . .
H17 H 0.308124 0.121709 0.774825 0.039 Uiso 1 1 calc R U . . .
C20 C 0.53696(15) 0.04700(10) 0.41924(8) 0.0289(3) Uani 1 1 d . . . . .
H20A H 0.609996 0.065827 0.381193 0.035 Uiso 1 1 calc R U . . .
H20B H 0.440788 0.073757 0.390585 0.035 Uiso 1 1 calc R U . . .
C14 C 0.66287(14) 0.37024(11) 0.66322(9) 0.0310(3) Uani 1 1 d . . . . .
H14 H 0.618209 0.322506 0.614380 0.037 Uiso 1 1 calc R U . . .
C9 C 0.42894(15) 0.33924(12) 0.88342(9) 0.0331(3) Uani 1 1 d . . . . .
H9 H 0.383732 0.331172 0.934445 0.040 Uiso 1 1 calc R U . . .
C11 C 0.58599(15) 0.43834(11) 0.80374(9) 0.0331(3) Uani 1 1 d . . . . .
H11 H 0.648110 0.497552 0.800490 0.040 Uiso 1 1 calc R U . . .
C3 C 0.31711(14) 0.12235(11) 0.54456(9) 0.0305(3) Uani 1 1 d . . . . .
H3B H 0.300293 0.137492 0.480501 0.037 Uiso 1 1 calc R U . . .
H3A H 0.240475 0.073002 0.557839 0.037 Uiso 1 1 calc R U . . .
C10 C 0.51313(15) 0.42777(12) 0.87528(9) 0.0352(3) Uani 1 1 d . . . . .
H10 H 0.521049 0.481614 0.918980 0.042 Uiso 1 1 calc R U . . .
C6 C 0.17201(15) 0.23738(13) 0.63458(10) 0.0399(4) Uani 1 1 d . . . . .
H6A H 0.152964 0.172859 0.666368 0.060 Uiso 1 1 calc R U . . .
H6B H 0.091337 0.249693 0.586252 0.060 Uiso 1 1 calc R U . . .
H6C H 0.180476 0.297759 0.675147 0.060 Uiso 1 1 calc R U . . .
C5 C 0.33735(17) 0.32352(12) 0.54445(10) 0.0402(4) Uani 1 1 d . . . . .
H5A H 0.349534 0.384993 0.583872 0.060 Uiso 1 1 calc R U . . .
H5B H 0.252550 0.334544 0.498569 0.060 Uiso 1 1 calc R U . . .
H5C H 0.425111 0.314658 0.516947 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6700(2) 0.48095(14) 0.62477(12) 0.0514(4) Uani 1 1 d . . . . .
H15A H 0.570903 0.506029 0.603025 0.077 Uiso 1 1 calc R U . . .
H15B H 0.726579 0.478915 0.575947 0.077 Uiso 1 1 calc R U . . .
H15C H 0.717206 0.529125 0.670606 0.077 Uiso 1 1 calc R U . . .
C18 C 0.18917(19) 0.17321(15) 0.86948(13) 0.0535(5) Uani 1 1 d . . . . .
H18A H 0.210345 0.200589 0.929863 0.080 Uiso 1 1 calc R U . . .
H18B H 0.138748 0.105031 0.869599 0.080 Uiso 1 1 calc R U . . .
H18C H 0.126823 0.223585 0.832380 0.080 Uiso 1 1 calc R U . . .
C13 C 0.81612(17) 0.32817(16) 0.69738(11) 0.0513(5) Uani 1 1 d . . . . .
H13A H 0.864148 0.374798 0.744133 0.077 Uiso 1 1 calc R U . . .
H13B H 0.873430 0.326180 0.648906 0.077 Uiso 1 1 calc R U . . .
H13C H 0.808896 0.256590 0.720955 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4357(2) 0.08692(14) 0.89395(12) 0.0513(4) Uani 1 1 d . . . . .
H16A H 0.524718 0.075164 0.868241 0.077 Uiso 1 1 calc R U . . .
H16B H 0.388140 0.018853 0.900981 0.077 Uiso 1 1 calc R U . . .
H16C H 0.461031 0.120953 0.951690 0.077 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 C1 1.3065(16) . ?
N1 C7 1.4511(15) . ?
N1 C4 1.5355(16) . ?
C1 C2 1.5232(17) . ?
C7 C8 1.4024(18) . ?
C7 C12 1.4037(18) . ?
C2 C19 1.5411(17) . ?
C2 C20 1.5312(18) 3_656 ?
C2 C3 1.5442(18) . ?
C8 C17 1.5189(19) . ?
C8 C9 1.3966(19) . ?
C4 C3 1.5273(18) . ?
C4 C6 1.5228(19) . ?
C4 C5 1.523(2) . ?
C12 C14 1.5224(18) . ?
C12 C11 1.3953(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5297(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(2) . ?
C17 C16 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(2) . ?
C14 C13 1.531(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(2) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C10 H10 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C7 122.17(10) . . ?
C1 N1 C4 118.50(10) . . ?
C7 N1 C4 119.22(10) . . ?
N1 C1 C2 105.92(10) . . ?
C8 C7 N1 118.97(11) . . ?
C8 C7 C12 122.28(12) . . ?
C12 C7 N1 118.75(11) . . ?
C1 C2 C19 106.67(10) . . ?
C1 C2 C20 111.09(10) . 3_656 ?
C1 C2 C3 105.91(10) . . ?
C19 C2 C3 113.20(11) . . ?
C20 C2 C19 108.16(10) 3_656 . ?
C20 C2 C3 111.72(11) 3_656 . ?
C7 C8 C17 121.94(11) . . ?
C9 C8 C7 117.25(12) . . ?
C9 C8 C17 120.53(12) . . ?
C3 C4 N1 99.45(10) . . ?
C6 C4 N1 112.01(11) . . ?
C6 C4 C3 112.24(11) . . ?
C5 C4 N1 111.14(10) . . ?
C5 C4 C3 113.32(12) . . ?
C5 C4 C6 108.54(12) . . ?
C7 C12 C14 122.26(11) . . ?
C11 C12 C7 117.62(12) . . ?
C11 C12 C14 119.89(12) . . ?
C2 C19 H19A 109.2 . . ?
C2 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C2 112.25(10) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C8 C17 H17 107.7 . . ?
C8 C17 C18 113.91(12) . . ?
C8 C17 C16 109.33(12) . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C16 110.40(13) . . ?
C16 C17 H17 107.7 . . ?
C2 C20 H20A 109.2 3_656 . ?
C2 C20 H20B 109.2 3_656 . ?
C19 C20 C2 112.03(11) . 3_656 ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C12 C14 H14 107.5 . . ?
C12 C14 C15 113.77(12) . . ?
C12 C14 C13 109.38(12) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C13 110.91(13) . . ?
C13 C14 H14 107.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.31(13) . . ?
C10 C9 H9 119.3 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.91(13) . . ?
C10 C11 H11 119.5 . . ?
C2 C3 H3B 110.4 . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 C2 106.42(10) . . ?
C4 C3 H3B 110.4 . . ?
C4 C3 H3A 110.4 . . ?
H3B C3 H3A 108.6 . . ?
C9 C10 C11 120.22(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 C1 C2 C19 107.84(11) . . . . ?
N1 C1 C2 C20 -134.51(11) . . . 3_656 ?
N1 C1 C2 C3 -13.02(13) . . . . ?
N1 C7 C8 C17 12.00(18) . . . . ?
N1 C7 C8 C9 -173.99(11) . . . . ?
N1 C7 C12 C14 -11.22(18) . . . . ?
N1 C7 C12 C11 174.22(11) . . . . ?
N1 C4 C3 C2 -17.47(12) . . . . ?
C1 N1 C7 C8 -94.71(14) . . . . ?
C1 N1 C7 C12 84.67(15) . . . . ?
C1 N1 C4 C3 10.64(14) . . . . ?
C1 N1 C4 C6 129.40(13) . . . . ?
C1 N1 C4 C5 -109.00(13) . . . . ?
C1 C2 C19 C20 175.46(11) . . . . ?
C1 C2 C3 C4 19.65(13) . . . . ?
C7 N1 C1 C2 -174.58(10) . . . . ?
C7 N1 C4 C3 -173.24(10) . . . . ?
C7 N1 C4 C6 -54.48(15) . . . . ?
C7 N1 C4 C5 67.12(14) . . . . ?
C7 C8 C17 C18 -138.51(14) . . . . ?
C7 C8 C17 C16 97.46(15) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C7 C12 C14 C15 138.81(14) . . . . ?
C7 C12 C14 C13 -96.55(15) . . . . ?
C7 C12 C11 C10 1.16(19) . . . . ?
C2 C19 C20 C2 -58.07(16) . . . 3_656 ?
C8 C7 C12 C14 168.14(12) . . . . ?
C8 C7 C12 C11 -6.42(19) . . . . ?
C8 C9 C10 C11 -3.4(2) . . . . ?
C4 N1 C1 C2 1.42(15) . . . . ?
C4 N1 C7 C8 89.32(14) . . . . ?
C4 N1 C7 C12 -91.31(14) . . . . ?
C12 C7 C8 C17 -167.36(12) . . . . ?
C12 C7 C8 C9 6.66(19) . . . . ?
C12 C11 C10 C9 3.6(2) . . . . ?
C19 C2 C3 C4 -96.89(12) . . . . ?
C17 C8 C9 C10 172.44(12) . . . . ?
C20 C2 C19 C20 55.89(16) 3_656 . . . ?
C20 C2 C3 C4 140.73(11) 3_656 . . . ?
C14 C12 C11 C10 -173.54(13) . . . . ?
C9 C8 C17 C18 47.67(18) . . . . ?
C9 C8 C17 C16 -76.36(16) . . . . ?
C11 C12 C14 C15 -46.75(17) . . . . ?
C11 C12 C14 C13 77.89(16) . . . . ?
C3 C2 C19 C20 -68.45(14) . . . . ?
C6 C4 C3 C2 -136.06(12) . . . . ?
C5 C4 C3 C2 100.56(12) . . . . ?

_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_cisdicaach2(ch2cn)2
_database_code_depnum_ccdc_archive 'CCDC 2131016'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bmpuerta@ucalgary.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H64 N4), C2 H3 N'
_chemical_formula_sum            'C90 H131 N9'
_chemical_formula_weight         1339.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1013(11)
_cell_length_b                   14.1448(16)
_cell_length_c                   14.8032(17)
_cell_angle_alpha                96.8960(10)
_cell_angle_beta                 101.8520(10)
_cell_angle_gamma                100.5620(10)
_cell_volume                     2007.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.290
_cell_measurement_theta_min      2.253
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0430 before and 0.0348 after correction.
The Ratio of minimum to maximum transmission is 0.9619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         1.425
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6898
_reflns_number_total             9983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.042
_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     473
_refine_ls_number_reflns         9983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0493
_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)+(0.0540P)²+0.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1237
_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. Others
 Fixed Sof: C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) N1S(0.5)
3.a Ternary CH refined with riding coordinates:
 C24(H24), C12(H12), C7(H7), C27(H27), C39(H39), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C2(H2A,H2B), C8(H8A,H8B), C6(H6A,H6B), C41(H41A,
 H41B), C13(H13A,H13B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C33(H33), C31(H31), C32(H32)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C10(H10A,H10B,H10C), C15(H15A,H15B,
 H15C), C28(H28A,H28B,H28C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C16(H16A,
 H16B,H16C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C),
 C35(H35A,H35B,H35C), C2S(H2SA,H2SB,H2SC)
;
_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 0.10283(11) 0.76431(7) 0.43125(7) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.61019(11) 0.64969(8) 0.82346(7) 0.0196(2) Uani 1 1 d . . . . .
N3 N 0.36289(15) 0.92649(10) 0.74017(9) 0.0385(3) Uani 1 1 d . . . . .
C17 C 0.05963(13) 0.83224(9) 0.37319(9) 0.0168(3) Uani 1 1 d . . . . .
C18 C -0.07047(13) 0.85604(9) 0.37112(9) 0.0177(3) Uani 1 1 d . . . . .
C19 C -0.11376(14) 0.92011(10) 0.31246(9) 0.0220(3) Uani 1 1 d . . . . .
H19 H -0.202591 0.934672 0.309282 0.026 Uiso 1 1 calc R U . . .
C22 C 0.14598(13) 0.87616(10) 0.31854(9) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.28561(13) 0.70912(9) 0.53086(9) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.50668(13) 0.62958(9) 0.65917(9) 0.0183(3) Uani 1 1 d . . . . .
C24 C -0.16600(13) 0.81448(10) 0.43054(9) 0.0210(3) Uani 1 1 d . . . . .
H24 H -0.116962 0.773535 0.470645 0.025 Uiso 1 1 calc R U . . .
C12 C 0.56499(13) 0.70566(9) 0.75078(9) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.487186 0.734117 0.766254 0.022 Uiso 1 1 calc R U . . .
C29 C 0.61392(14) 0.68679(10) 0.91953(9) 0.0217(3) Uani 1 1 d . . . . .
C42 C 0.27487(15) 0.89039(10) 0.67728(10) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.34904(13) 0.58940(9) 0.64068(9) 0.0203(3) Uani 1 1 d . . . . .
H3A H 0.321507 0.534505 0.587716 0.024 Uiso 1 1 calc R U . . .
H3B H 0.328152 0.563420 0.696556 0.024 Uiso 1 1 calc R U . . .
C20 C -0.03024(15) 0.96291(10) 0.25885(10) 0.0255(3) Uani 1 1 d . . . . .
H20 H -0.061306 1.006706 0.219605 0.031 Uiso 1 1 calc R U . . .
C5 C 0.52838(14) 0.66838(10) 0.56926(9) 0.0210(3) Uani 1 1 d . . . . .
H5A H 0.627750 0.697836 0.577534 0.025 Uiso 1 1 calc R U . . .
H5B H 0.502902 0.613031 0.516811 0.025 Uiso 1 1 calc R U . . .
C7 C 0.21528(13) 0.79763(9) 0.51393(9) 0.0185(3) Uani 1 1 d . . . . .
H7 H 0.284761 0.849959 0.499141 0.022 Uiso 1 1 calc R U . . .
C2 C 0.26211(13) 0.66508(9) 0.61821(9) 0.0195(3) Uani 1 1 d . . . . .
H2A H 0.285281 0.718175 0.672599 0.023 Uiso 1 1 calc R U . . .
H2B H 0.162905 0.634088 0.608014 0.023 Uiso 1 1 calc R U . . .
C21 C 0.09875(15) 0.94155(10) 0.26273(10) 0.0249(3) Uani 1 1 d . . . . .
H21 H 0.156512 0.972019 0.226650 0.030 Uiso 1 1 calc R U . . .
C8 C 0.21894(14) 0.63510(10) 0.43960(9) 0.0223(3) Uani 1 1 d . . . . .
H8A H 0.279305 0.641193 0.394778 0.027 Uiso 1 1 calc R U . . .
H8B H 0.205855 0.567682 0.453391 0.027 Uiso 1 1 calc R U . . .
C9 C 0.07848(14) 0.65825(10) 0.39800(10) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.44314(13) 0.74436(10) 0.54376(9) 0.0201(3) Uani 1 1 d . . . . .
H6A H 0.460964 0.764982 0.485004 0.024 Uiso 1 1 calc R U . . .
H6B H 0.475677 0.802343 0.593531 0.024 Uiso 1 1 calc R U . . .
C34 C 0.48938(15) 0.68713(11) 0.94978(10) 0.0258(3) Uani 1 1 d . . . . .
C41 C 0.16222(14) 0.84286(10) 0.59632(9) 0.0234(3) Uani 1 1 d . . . . .
H41A H 0.108690 0.891369 0.575058 0.028 Uiso 1 1 calc R U . . .
H41B H 0.098931 0.791028 0.615535 0.028 Uiso 1 1 calc R U . . .
C13 C 0.58580(15) 0.54851(10) 0.68051(9) 0.0241(3) Uani 1 1 d . . . . .
H13A H 0.674493 0.561132 0.660854 0.029 Uiso 1 1 calc R U . . .
H13B H 0.530104 0.484577 0.645958 0.029 Uiso 1 1 calc R U . . .
C27 C 0.28915(14) 0.85677(11) 0.31947(9) 0.0244(3) Uani 1 1 d . . . . .
H27 H 0.301897 0.803211 0.356637 0.029 Uiso 1 1 calc R U . . .
C14 C 0.61344(15) 0.54770(10) 0.78716(9) 0.0241(3) Uani 1 1 d . . . . .
C23 C -0.19976(16) 0.89526(11) 0.49543(10) 0.0302(3) Uani 1 1 d . . . . .
H23A H -0.113555 0.935779 0.535369 0.045 Uiso 1 1 calc R U . . .
H23B H -0.257653 0.865810 0.534630 0.045 Uiso 1 1 calc R U . . .
H23C H -0.249604 0.935747 0.457704 0.045 Uiso 1 1 calc R U . . .
C25 C -0.29964(14) 0.74896(11) 0.36934(10) 0.0279(3) Uani 1 1 d . . . . .
H25A H -0.355885 0.788974 0.335693 0.042 Uiso 1 1 calc R U . . .
H25B H -0.351784 0.714374 0.408881 0.042 Uiso 1 1 calc R U . . .
H25C H -0.276894 0.701566 0.324216 0.042 Uiso 1 1 calc R U . . .
C30 C 0.74174(15) 0.72874(11) 0.98342(10) 0.0287(3) Uani 1 1 d . . . . .
C39 C 0.34596(15) 0.64816(11) 0.88677(10) 0.0289(3) Uani 1 1 d . . . . .
H39 H 0.357404 0.621121 0.823924 0.035 Uiso 1 1 calc R U . . .
N4 N 0.90066(16) 0.73785(14) 0.70367(11) 0.0558(5) Uani 1 1 d . . . . .
C43 C 0.68511(15) 0.79072(11) 0.74873(10) 0.0280(3) Uani 1 1 d . . . . .
H43A H 0.649342 0.831105 0.703162 0.034 Uiso 1 1 calc R U . . .
H43B H 0.714934 0.832241 0.811157 0.034 Uiso 1 1 calc R U . . .
C10 C 0.03905(17) 0.63336(11) 0.29144(10) 0.0324(4) Uani 1 1 d . . . . .
H10A H -0.047256 0.653863 0.267466 0.049 Uiso 1 1 calc R U . . .
H10B H 0.026057 0.562851 0.272489 0.049 Uiso 1 1 calc R U . . .
H10C H 0.113026 0.667392 0.265931 0.049 Uiso 1 1 calc R U . . .
C44 C 0.80659(16) 0.76102(13) 0.72416(11) 0.0359(4) Uani 1 1 d . . . . .
C33 C 0.49629(17) 0.72773(13) 1.04151(10) 0.0362(4) Uani 1 1 d . . . . .
H33 H 0.412861 0.728171 1.061556 0.043 Uiso 1 1 calc R U . . .
C15 C 0.50680(17) 0.47194(11) 0.81485(11) 0.0331(4) Uani 1 1 d . . . . .
H15A H 0.521262 0.481690 0.883132 0.050 Uiso 1 1 calc R U . . .
H15B H 0.517513 0.406352 0.792415 0.050 Uiso 1 1 calc R U . . .
H15C H 0.413303 0.479259 0.786760 0.050 Uiso 1 1 calc R U . . .
C28 C 0.40121(15) 0.94709(12) 0.36774(11) 0.0347(4) Uani 1 1 d . . . . .
H28A H 0.395565 0.999251 0.330031 0.052 Uiso 1 1 calc R U . . .
H28B H 0.492613 0.930900 0.374309 0.052 Uiso 1 1 calc R U . . .
H28C H 0.387199 0.968956 0.429780 0.052 Uiso 1 1 calc R U . . .
C11 C -0.03873(15) 0.60177(11) 0.43521(12) 0.0326(4) Uani 1 1 d . . . . .
H11A H -0.022103 0.623000 0.502824 0.049 Uiso 1 1 calc R U . . .
H11B H -0.041184 0.531782 0.422533 0.049 Uiso 1 1 calc R U . . .
H11C H -0.127515 0.614585 0.403969 0.049 Uiso 1 1 calc R U . . .
C26 C 0.30950(17) 0.82418(14) 0.22142(11) 0.0410(4) Uani 1 1 d . . . . .
H26A H 0.237445 0.766641 0.190159 0.062 Uiso 1 1 calc R U . . .
H26B H 0.400780 0.808002 0.226822 0.062 Uiso 1 1 calc R U . . .
H26C H 0.303264 0.877100 0.184719 0.062 Uiso 1 1 calc R U . . .
C36 C 0.88270(15) 0.73769(13) 0.95971(11) 0.0349(4) Uani 1 1 d . . . . .
H36 H 0.868144 0.707405 0.892847 0.042 Uiso 1 1 calc R U . . .
C16 C 0.75479(17) 0.52321(13) 0.82150(11) 0.0361(4) Uani 1 1 d . . . . .
H16A H 0.826334 0.569142 0.803742 0.054 Uiso 1 1 calc R U . . .
H16B H 0.753268 0.456681 0.792991 0.054 Uiso 1 1 calc R U . . .
H16C H 0.775287 0.528111 0.889748 0.054 Uiso 1 1 calc R U . . .
C31 C 0.74174(17) 0.76685(14) 1.07500(11) 0.0413(4) Uani 1 1 d . . . . .
H31 H 0.827707 0.793265 1.118541 0.050 Uiso 1 1 calc R U . . .
C32 C 0.62101(18) 0.76719(14) 1.10380(11) 0.0442(4) Uani 1 1 d . . . . .
H32 H 0.623607 0.794431 1.166168 0.053 Uiso 1 1 calc R U . . .
C40 C 0.26265(17) 0.56511(13) 0.92354(12) 0.0429(4) Uani 1 1 d . . . . .
H40A H 0.314026 0.512941 0.930147 0.064 Uiso 1 1 calc R U . . .
H40B H 0.172899 0.539421 0.879346 0.064 Uiso 1 1 calc R U . . .
H40C H 0.247913 0.590040 0.984558 0.064 Uiso 1 1 calc R U . . .
C38 C 0.26612(17) 0.72988(14) 0.87383(12) 0.0407(4) Uani 1 1 d . . . . .
H38A H 0.250577 0.756235 0.934160 0.061 Uiso 1 1 calc R U . . .
H38B H 0.176773 0.703726 0.829318 0.061 Uiso 1 1 calc R U . . .
H38C H 0.320037 0.781872 0.849744 0.061 Uiso 1 1 calc R U . . .
C37 C 0.97412(18) 0.68282(17) 1.02096(13) 0.0523(5) Uani 1 1 d . . . . .
H37A H 0.993674 0.713574 1.086593 0.078 Uiso 1 1 calc R U . . .
H37B H 1.061313 0.685154 1.001167 0.078 Uiso 1 1 calc R U . . .
H37C H 0.925615 0.614762 1.014153 0.078 Uiso 1 1 calc R U . . .
C35 C 0.95756(19) 0.84434(15) 0.97111(13) 0.0509(5) Uani 1 1 d . . . . .
H35A H 0.896732 0.880207 0.935340 0.076 Uiso 1 1 calc R U . . .
H35B H 1.042133 0.847611 0.947875 0.076 Uiso 1 1 calc R U . . .
H35C H 0.981711 0.873470 1.037418 0.076 Uiso 1 1 calc R U . . .
C1S C 0.3931(6) 1.0102(3) 1.0414(3) 0.0636(12) Uani 0.5 1 d . . P A -1
C2S C 0.503(4) 0.997(3) 0.997(3) 0.086(3) Uani 0.5 1 d . . P A -1
H2SA H 0.466513 0.980195 0.928716 0.129 Uiso 0.5 1 calc R U P A -1
H2SB H 0.543936 0.943751 1.019370 0.129 Uiso 0.5 1 calc R U P A -1
H2SC H 0.574596 1.057074 1.011097 0.129 Uiso 0.5 1 calc R U P A -1
N1S N 0.3050(5) 1.0160(3) 1.0767(3) 0.0851(13) Uani 0.5 1 d . . P A -1


_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 C17 1.4319(16) . ?
N1 C7 1.4507(16) . ?
N1 C9 1.4802(17) . ?
N2 C12 1.4587(16) . ?
N2 C29 1.4460(16) . ?
N2 C14 1.4865(17) . ?
N3 C42 1.1390(19) . ?
C17 C18 1.4105(18) . ?
C17 C22 1.4189(17) . ?
C18 C19 1.3946(18) . ?
C18 C24 1.5217(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3825(19) . ?
C22 C21 1.3961(18) . ?
C22 C27 1.5183(19) . ?
C1 C7 1.5694(18) . ?
C1 C2 1.5433(18) . ?
C1 C8 1.5501(18) . ?
C1 C6 1.5423(18) . ?
C4 C12 1.5598(18) . ?
C4 C3 1.5444(18) . ?
C4 C5 1.5401(18) . ?
C4 C13 1.5405(18) . ?
C24 H24 1.0000 . ?
C24 C23 1.5358(19) . ?
C24 C25 1.5295(19) . ?
C12 H12 1.0000 . ?
C12 C43 1.5523(18) . ?
C29 C34 1.4200(19) . ?
C29 C30 1.413(2) . ?
C42 C41 1.466(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.5289(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5303(18) . ?
C7 H7 1.0000 . ?
C7 C41 1.5463(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 H21 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5360(19) . ?
C9 C10 1.526(2) . ?
C9 C11 1.540(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C34 C39 1.517(2) . ?
C34 C33 1.392(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5475(19) . ?
C27 H27 1.0000 . ?
C27 C28 1.530(2) . ?
C27 C26 1.536(2) . ?
C14 C15 1.530(2) . ?
C14 C16 1.531(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 C36 1.522(2) . ?
C30 C31 1.397(2) . ?
C39 H39 1.0000 . ?
C39 C40 1.537(2) . ?
C39 C38 1.534(2) . ?
N4 C44 1.145(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.466(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.375(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.538(2) . ?
C36 C35 1.531(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.373(2) . ?
C32 H32 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1S C2S 1.44(4) . ?
C1S N1S 1.131(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 N1 C7 120.03(10) . . ?
C17 N1 C9 123.61(10) . . ?
C7 N1 C9 112.75(10) . . ?
C12 N2 C14 114.03(10) . . ?
C29 N2 C12 118.89(11) . . ?
C29 N2 C14 125.18(10) . . ?
C18 C17 N1 119.20(11) . . ?
C18 C17 C22 119.79(12) . . ?
C22 C17 N1 121.01(11) . . ?
C17 C18 C24 122.55(11) . . ?
C19 C18 C17 118.98(12) . . ?
C19 C18 C24 118.47(12) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.45(13) . . ?
C20 C19 H19 119.3 . . ?
C17 C22 C27 122.87(12) . . ?
C21 C22 C17 118.78(12) . . ?
C21 C22 C27 118.34(12) . . ?
C2 C1 C7 114.35(10) . . ?
C2 C1 C8 111.65(11) . . ?
C8 C1 C7 102.73(10) . . ?
C6 C1 C7 108.26(10) . . ?
C6 C1 C2 107.46(10) . . ?
C6 C1 C8 112.42(11) . . ?
C3 C4 C12 112.99(11) . . ?
C5 C4 C12 114.74(11) . . ?
C5 C4 C3 104.84(10) . . ?
C5 C4 C13 112.52(11) . . ?
C13 C4 C12 101.61(10) . . ?
C13 C4 C3 110.34(11) . . ?
C18 C24 H24 107.9 . . ?
C18 C24 C23 111.77(11) . . ?
C18 C24 C25 111.14(11) . . ?
C23 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C23 110.17(11) . . ?
N2 C12 C4 105.40(10) . . ?
N2 C12 H12 108.2 . . ?
N2 C12 C43 110.13(10) . . ?
C4 C12 H12 108.2 . . ?
C43 C12 C4 116.30(11) . . ?
C43 C12 H12 108.2 . . ?
C34 C29 N2 120.69(12) . . ?
C30 C29 N2 120.32(12) . . ?
C30 C29 C34 118.88(12) . . ?
N3 C42 C41 179.32(16) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 C4 113.89(11) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.55(13) . . ?
C21 C20 H20 120.2 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 113.11(11) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N1 C7 C1 106.73(10) . . ?
N1 C7 H7 107.7 . . ?
N1 C7 C41 110.50(11) . . ?
C1 C7 H7 107.7 . . ?
C41 C7 C1 116.14(10) . . ?
C41 C7 H7 107.7 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 C1 112.85(11) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.41(13) . . ?
C20 C21 H21 119.3 . . ?
C1 C8 H8A 110.2 . . ?
C1 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 C1 107.34(11) . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
N1 C9 C8 102.20(10) . . ?
N1 C9 C10 112.17(11) . . ?
N1 C9 C11 111.01(11) . . ?
C8 C9 C11 111.65(11) . . ?
C10 C9 C8 112.04(12) . . ?
C10 C9 C11 107.78(12) . . ?
C1 C6 H6A 108.6 . . ?
C1 C6 H6B 108.6 . . ?
C5 C6 C1 114.70(11) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C29 C34 C39 123.81(12) . . ?
C33 C34 C29 119.33(13) . . ?
C33 C34 C39 116.83(13) . . ?
C42 C41 C7 112.59(12) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C7 C41 H41A 109.1 . . ?
C7 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C4 C13 H13A 110.1 . . ?
C4 C13 H13B 110.1 . . ?
C4 C13 C14 107.98(11) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C22 C27 H27 107.8 . . ?
C22 C27 C28 110.68(12) . . ?
C22 C27 C26 113.23(12) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C26 109.29(12) . . ?
C26 C27 H27 107.8 . . ?
N2 C14 C13 101.43(10) . . ?
N2 C14 C15 113.10(12) . . ?
N2 C14 C16 112.56(12) . . ?
C15 C14 C13 113.42(12) . . ?
C15 C14 C16 106.67(12) . . ?
C16 C14 C13 109.74(12) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C30 C36 124.69(13) . . ?
C31 C30 C29 119.00(13) . . ?
C31 C30 C36 116.31(13) . . ?
C34 C39 H39 107.7 . . ?
C34 C39 C40 111.82(13) . . ?
C34 C39 C38 111.17(13) . . ?
C40 C39 H39 107.7 . . ?
C38 C39 H39 107.7 . . ?
C38 C39 C40 110.45(13) . . ?
C12 C43 H43A 108.5 . . ?
C12 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C12 115.13(13) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C44 C43 179.03(17) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.56(15) . . ?
C32 C33 H33 119.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C36 H36 108.2 . . ?
C30 C36 C37 110.88(13) . . ?
C30 C36 C35 111.74(15) . . ?
C37 C36 H36 108.2 . . ?
C35 C36 H36 108.2 . . ?
C35 C36 C37 109.57(14) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.85(15) . . ?
C32 C31 H31 119.1 . . ?
C33 C32 H32 120.3 . . ?
C31 C32 C33 119.36(14) . . ?
C31 C32 H32 120.3 . . ?
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 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1S C1S C2S 176.6(19) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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 C17 C18 C19 -178.21(11) . . . . ?
N1 C17 C18 C24 1.80(18) . . . . ?
N1 C17 C22 C21 179.68(12) . . . . ?
N1 C17 C22 C27 -1.59(19) . . . . ?
N1 C7 C41 C42 -171.64(11) . . . . ?
N2 C12 C43 C44 63.55(15) . . . . ?
N2 C29 C34 C39 1.2(2) . . . . ?
N2 C29 C34 C33 -176.84(13) . . . . ?
N2 C29 C30 C36 -0.9(2) . . . . ?
N2 C29 C30 C31 177.92(14) . . . . ?
C17 N1 C7 C1 -151.66(11) . . . . ?
C17 N1 C7 C41 81.22(14) . . . . ?
C17 N1 C9 C8 135.68(12) . . . . ?
C17 N1 C9 C10 15.50(18) . . . . ?
C17 N1 C9 C11 -105.15(14) . . . . ?
C17 C18 C19 C20 -2.1(2) . . . . ?
C17 C18 C24 C23 121.65(13) . . . . ?
C17 C18 C24 C25 -114.81(14) . . . . ?
C17 C22 C21 C20 -0.9(2) . . . . ?
C17 C22 C27 C28 -110.03(15) . . . . ?
C17 C22 C27 C26 126.86(15) . . . . ?
C18 C17 C22 C21 -0.76(19) . . . . ?
C18 C17 C22 C27 177.97(12) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C18 C24 C23 -58.34(16) . . . . ?
C19 C18 C24 C25 65.20(16) . . . . ?
C19 C20 C21 C22 1.1(2) . . . . ?
C22 C17 C18 C19 2.22(18) . . . . ?
C22 C17 C18 C24 -177.77(12) . . . . ?
C1 C7 C41 C42 66.63(15) . . . . ?
C1 C8 C9 N1 29.02(13) . . . . ?
C1 C8 C9 C10 149.29(12) . . . . ?
C1 C8 C9 C11 -89.69(13) . . . . ?
C4 C12 C43 C44 -56.22(16) . . . . ?
C4 C3 C2 C1 59.36(14) . . . . ?
C4 C5 C6 C1 -57.34(15) . . . . ?
C4 C13 C14 N2 -24.92(14) . . . . ?
C4 C13 C14 C15 96.66(14) . . . . ?
C4 C13 C14 C16 -144.16(12) . . . . ?
C24 C18 C19 C20 177.93(12) . . . . ?
C12 N2 C29 C34 70.83(16) . . . . ?
C12 N2 C29 C30 -105.32(15) . . . . ?
C12 N2 C14 C13 8.17(14) . . . . ?
C12 N2 C14 C15 -113.63(13) . . . . ?
C12 N2 C14 C16 125.38(12) . . . . ?
C12 C4 C3 C2 67.39(14) . . . . ?
C12 C4 C5 C6 -68.14(15) . . . . ?
C12 C4 C13 C14 31.47(14) . . . . ?
C29 N2 C12 C4 -153.94(11) . . . . ?
C29 N2 C12 C43 79.87(14) . . . . ?
C29 N2 C14 C13 172.22(12) . . . . ?
C29 N2 C14 C15 50.41(17) . . . . ?
C29 N2 C14 C16 -70.58(17) . . . . ?
C29 C34 C39 C40 120.55(16) . . . . ?
C29 C34 C39 C38 -115.49(16) . . . . ?
C29 C34 C33 C32 -0.3(2) . . . . ?
C29 C30 C36 C37 -120.03(17) . . . . ?
C29 C30 C36 C35 117.41(17) . . . . ?
C29 C30 C31 C32 -1.9(3) . . . . ?
C3 C4 C12 N2 92.77(12) . . . . ?
C3 C4 C12 C43 -144.93(12) . . . . ?
C3 C4 C5 C6 56.40(14) . . . . ?
C3 C4 C13 C14 -88.62(13) . . . . ?
C5 C4 C12 N2 -147.11(11) . . . . ?
C5 C4 C12 C43 -24.82(16) . . . . ?
C5 C4 C3 C2 -58.25(14) . . . . ?
C5 C4 C13 C14 154.67(11) . . . . ?
C7 N1 C17 C18 -110.40(13) . . . . ?
C7 N1 C17 C22 69.16(16) . . . . ?
C7 N1 C9 C8 -22.79(14) . . . . ?
C7 N1 C9 C10 -142.97(12) . . . . ?
C7 N1 C9 C11 96.38(13) . . . . ?
C7 C1 C2 C3 -171.51(11) . . . . ?
C7 C1 C8 C9 -24.76(13) . . . . ?
C7 C1 C6 C5 175.07(10) . . . . ?
C2 C1 C7 N1 -110.38(12) . . . . ?
C2 C1 C7 C41 13.32(16) . . . . ?
C2 C1 C8 C9 98.22(12) . . . . ?
C2 C1 C6 C5 51.09(14) . . . . ?
C21 C22 C27 C28 68.71(16) . . . . ?
C21 C22 C27 C26 -54.41(18) . . . . ?
C8 C1 C7 N1 10.78(13) . . . . ?
C8 C1 C7 C41 134.48(12) . . . . ?
C8 C1 C2 C3 72.40(14) . . . . ?
C8 C1 C6 C5 -72.16(14) . . . . ?
C9 N1 C17 C18 92.61(15) . . . . ?
C9 N1 C17 C22 -87.83(15) . . . . ?
C9 N1 C7 C1 7.67(14) . . . . ?
C9 N1 C7 C41 -119.45(12) . . . . ?
C6 C1 C7 N1 129.88(11) . . . . ?
C6 C1 C7 C41 -106.42(12) . . . . ?
C6 C1 C2 C3 -51.32(14) . . . . ?
C6 C1 C8 C9 -140.91(11) . . . . ?
C34 C29 C30 C36 -177.13(14) . . . . ?
C34 C29 C30 C31 1.7(2) . . . . ?
C34 C33 C32 C31 0.1(3) . . . . ?
C13 C4 C12 N2 -25.43(13) . . . . ?
C13 C4 C12 C43 96.87(13) . . . . ?
C13 C4 C3 C2 -179.63(11) . . . . ?
C13 C4 C5 C6 176.34(11) . . . . ?
C27 C22 C21 C20 -179.73(13) . . . . ?
C14 N2 C12 C4 11.19(14) . . . . ?
C14 N2 C12 C43 -115.00(13) . . . . ?
C14 N2 C29 C34 -92.51(17) . . . . ?
C14 N2 C29 C30 91.35(17) . . . . ?
C30 C29 C34 C39 177.40(14) . . . . ?
C30 C29 C34 C33 -0.6(2) . . . . ?
C30 C31 C32 C33 1.0(3) . . . . ?
C39 C34 C33 C32 -178.47(16) . . . . ?
C33 C34 C39 C40 -61.36(19) . . . . ?
C33 C34 C39 C38 62.60(17) . . . . ?
C36 C30 C31 C32 177.02(17) . . . . ?
C31 C30 C36 C37 61.1(2) . . . . ?
C31 C30 C36 C35 -61.45(19) . . . . ?

_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_dippcaacdimer
_database_code_depnum_ccdc_archive 'CCDC 2131013'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H58 N2'
_chemical_formula_sum            'C40 H58 N2'
_chemical_formula_weight         566.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   21.3426(7)
_cell_length_b                   13.8099(5)
_cell_length_c                   11.6460(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3432.53(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      66.551
_cell_measurement_theta_min      4.143
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0691 before and 0.0344 after correction. The Ratio of minimum to maximum transmission is 0.9329. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.588
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         4.143
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1889
_reflns_number_total             3161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.068
_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)+(0.1073P)²+2.2290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2676
_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. Rigid body (RIGU) restrains
 N1, N2, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
  C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31,
 C32, C33, C34, C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: N1(0.5) N2(0.5) C1(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5)
 C8(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C17(0.5) C18(0.5) C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5)
 H21(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5) C30(0.5)
 C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) C35(0.5)
 H35(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) C38(0.5) H38(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C35(H35), C38(H38)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C)
;
_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 0.3596(2) 0.3039(3) 0.8810(4) 0.0468(10) Uani 0.5 1 d . U P A -1
N2 N 0.3605(2) 0.1891(3) 0.6176(3) 0.0451(10) Uani 0.5 1 d . U P A -1
C1 C 0.3146(2) 0.2725(3) 0.7962(5) 0.0458(15) Uani 0.5 1 d . U P A -1
C2 C 0.2474(3) 0.2907(5) 0.8393(7) 0.0754(19) Uani 0.5 1 d . U P A -1
C3 C 0.2587(4) 0.3497(6) 0.9516(7) 0.092(2) Uani 0.5 1 d . U P A -1
H3A H 0.2289 0.3302 1.0101 0.111 Uiso 0.5 1 calc R . P A -1
H3B H 0.2532 0.4183 0.9368 0.111 Uiso 0.5 1 calc R . P A -1
C4 C 0.3272(3) 0.3298(5) 0.9941(6) 0.0722(17) Uani 0.5 1 d . U P A -1
C5 C 0.3287(3) 0.2634(12) 1.0733(5) 0.081(3) Uani 0.5 1 d . U P A -1
H5A H 0.3162 0.2024 1.0410 0.121 Uiso 0.5 1 calc GR . P A -1
H5B H 0.3006 0.2807 1.1343 0.121 Uiso 0.5 1 calc GR . P A -1
H5C H 0.3705 0.2580 1.1030 0.121 Uiso 0.5 1 calc GR . P A -1
C6 C 0.3554(4) 0.4174(5) 1.0513(6) 0.092(2) Uani 0.5 1 d . U P A -1
H6A H 0.3980 0.4038 1.0722 0.137 Uiso 0.5 1 calc GR . P A -1
H6B H 0.3318 0.4330 1.1190 0.137 Uiso 0.5 1 calc GR . P A -1
H6C H 0.3544 0.4712 0.9992 0.137 Uiso 0.5 1 calc GR . P A -1
C7 C 0.3147(2) 0.2214(3) 0.6992(5) 0.0482(13) Uani 0.5 1 d . U P A -1
C8 C 0.2494(3) 0.1988(5) 0.6493(7) 0.0767(18) Uani 0.5 1 d . U P A -1
C9 C 0.2608(3) 0.1412(6) 0.5436(6) 0.0800(19) Uani 0.5 1 d . U P A -1
H9A H 0.2312 0.1589 0.4841 0.096 Uiso 0.5 1 calc R . P A -1
H9B H 0.2565 0.0726 0.5595 0.096 Uiso 0.5 1 calc R . P A -1
C10 C 0.3275(3) 0.1645(5) 0.5060(5) 0.0708(17) Uani 0.5 1 d . U P A -1
C11 C 0.3561(4) 0.0750(5) 0.4456(6) 0.086(2) Uani 0.5 1 d . U P A -1
H11A H 0.3984 0.0890 0.4232 0.130 Uiso 0.5 1 calc GR . P A -1
H11B H 0.3317 0.0596 0.3787 0.130 Uiso 0.5 1 calc GR . P A -1
H11C H 0.3558 0.0209 0.4973 0.130 Uiso 0.5 1 calc GR . P A -1
C12 C 0.3281(3) 0.2590(19) 0.4240(4) 0.084(3) Uani 0.5 1 d . U P A -1
H12A H 0.3142 0.3144 0.4668 0.125 Uiso 0.5 1 calc GR . P A -1
H12B H 0.3006 0.2486 0.3599 0.125 Uiso 0.5 1 calc GR . P A -1
H12C H 0.3699 0.2702 0.3966 0.125 Uiso 0.5 1 calc GR . P A -1
C13 C 0.2096(11) 0.1515(17) 0.7329(14) 0.088(4) Uani 0.5 1 d . U P A -1
H13A H 0.2198 0.0831 0.7341 0.106 Uiso 0.5 1 calc R . P A -1
H13B H 0.1664 0.1575 0.7080 0.106 Uiso 0.5 1 calc R . P A -1
C14 C 0.2151(4) 0.1928(6) 0.8604(9) 0.094(2) Uani 0.5 1 d . U P A -1
H14A H 0.1741 0.2011 0.8953 0.113 Uiso 0.5 1 calc R . P A -1
H14B H 0.2404 0.1509 0.9085 0.113 Uiso 0.5 1 calc R . P A -1
C15 C 0.2109(11) 0.3564(16) 0.7615(14) 0.091(4) Uani 0.5 1 d . U P A -1
H15A H 0.2303 0.4197 0.7554 0.110 Uiso 0.5 1 calc R . P A -1
H15B H 0.1679 0.3639 0.7874 0.110 Uiso 0.5 1 calc R . P A -1
C16 C 0.2146(3) 0.2949(6) 0.6349(9) 0.093(2) Uani 0.5 1 d . U P A -1
H16A H 0.1725 0.2825 0.6073 0.112 Uiso 0.5 1 calc R . P A -1
H16B H 0.2360 0.3342 0.5782 0.112 Uiso 0.5 1 calc R . P A -1
C17 C 0.4165(2) 0.3575(3) 0.8550(4) 0.0441(11) Uani 0.5 1 d . U P A -1
C18 C 0.4737(3) 0.3263(4) 0.9033(4) 0.0479(12) Uani 0.5 1 d . U P A -1
C19 C 0.5265(4) 0.3853(5) 0.8906(7) 0.0601(16) Uani 0.5 1 d . U P A -1
H19 H 0.5638 0.3661 0.9251 0.072 Uiso 0.5 1 calc R . P A -1
C20 C 0.5257(3) 0.4681(5) 0.8312(6) 0.0713(17) Uani 0.5 1 d . U P A -1
H20 H 0.5619 0.5053 0.8251 0.086 Uiso 0.5 1 calc R . P A -1
C21 C 0.4708(4) 0.4982(6) 0.7786(7) 0.0646(19) Uani 0.5 1 d . U P A -1
H21 H 0.4709 0.5541 0.7341 0.077 Uiso 0.5 1 calc R . P A -1
C22 C 0.4148(3) 0.4455(4) 0.7917(6) 0.0537(13) Uani 0.5 1 d . U P A -1
C23 C 0.4809(3) 0.2334(6) 0.9689(4) 0.052(2) Uani 0.5 1 d . U P A -1
H23 H 0.4400 0.2010 0.9691 0.063 Uiso 0.5 1 calc R . P A -1
C24 C 0.5274(4) 0.1651(5) 0.9143(6) 0.0628(18) Uani 0.5 1 d . U P A -1
H24A H 0.5169 0.1561 0.8349 0.094 Uiso 0.5 1 calc GR . P A -1
H24B H 0.5261 0.1038 0.9531 0.094 Uiso 0.5 1 calc GR . P A -1
H24C H 0.5688 0.1919 0.9202 0.094 Uiso 0.5 1 calc GR . P A -1
C25 C 0.4990(4) 0.253(3) 1.0952(4) 0.090(3) Uani 0.5 1 d . U P A -1
H25A H 0.5405 0.2798 1.0982 0.135 Uiso 0.5 1 calc GR . P A -1
H25B H 0.4977 0.1937 1.1377 0.135 Uiso 0.5 1 calc GR . P A -1
H25C H 0.4699 0.2984 1.1280 0.135 Uiso 0.5 1 calc GR . P A -1
C26 C 0.3520(9) 0.4845(14) 0.7393(15) 0.067(3) Uani 0.5 1 d . U P A -1
H26 H 0.3176 0.4429 0.7651 0.081 Uiso 0.5 1 calc R . P A -1
C27 C 0.3573(4) 0.4768(6) 0.6078(6) 0.087(2) Uani 0.5 1 d . U P A -1
H27A H 0.3894 0.5198 0.5810 0.130 Uiso 0.5 1 calc GR . P A -1
H27B H 0.3180 0.4942 0.5735 0.130 Uiso 0.5 1 calc GR . P A -1
H27C H 0.3677 0.4115 0.5870 0.130 Uiso 0.5 1 calc GR . P A -1
C28 C 0.3376(9) 0.5894(10) 0.7749(12) 0.117(5) Uani 0.5 1 d . U P A -1
H28A H 0.3376 0.5941 0.8572 0.176 Uiso 0.5 1 calc GR . P A -1
H28B H 0.2972 0.6078 0.7460 0.176 Uiso 0.5 1 calc GR . P A -1
H28C H 0.3690 0.6318 0.7439 0.176 Uiso 0.5 1 calc GR . P A -1
C29 C 0.4167(2) 0.1371(3) 0.6453(4) 0.0373(10) Uani 0.5 1 d . U P A -1
C30 C 0.4152(3) 0.0488(4) 0.7081(5) 0.0451(11) Uani 0.5 1 d . U P A -1
C31 C 0.4705(5) -0.0042(7) 0.7189(5) 0.0610(18) Uani 0.5 1 d . U P A -1
H31 H 0.4696 -0.0615 0.7608 0.073 Uiso 0.5 1 calc R . P A -1
C32 C 0.5255(3) 0.0240(4) 0.6710(5) 0.0592(14) Uani 0.5 1 d . U P A -1
H32 H 0.5615 -0.0134 0.6795 0.071 Uiso 0.5 1 calc R . P A -1
C33 C 0.5268(3) 0.1098(5) 0.6091(5) 0.0563(14) Uani 0.5 1 d . U P A -1
H33 H 0.5641 0.1294 0.5750 0.068 Uiso 0.5 1 calc R . P A -1
C34 C 0.4735(3) 0.1673(4) 0.5967(4) 0.0419(11) Uani 0.5 1 d . U P A -1
C35 C 0.3589(8) 0.0077(14) 0.7604(12) 0.050(2) Uani 0.5 1 d . U P A -1
H35 H 0.3232 0.0454 0.7318 0.060 Uiso 0.5 1 calc R . P A -1
C36 C 0.3578(4) 0.0155(5) 0.8897(5) 0.0727(19) Uani 0.5 1 d . U P A -1
H36A H 0.3882 -0.0280 0.9218 0.109 Uiso 0.5 1 calc GR . P A -1
H36B H 0.3169 -0.0013 0.9176 0.109 Uiso 0.5 1 calc GR . P A -1
H36C H 0.3676 0.0806 0.9121 0.109 Uiso 0.5 1 calc GR . P A -1
C37 C 0.3468(6) -0.0978(9) 0.7275(9) 0.075(3) Uani 0.5 1 d . U P A -1
H37A H 0.3491 -0.1045 0.6455 0.112 Uiso 0.5 1 calc GR . P A -1
H37B H 0.3060 -0.1167 0.7535 0.112 Uiso 0.5 1 calc GR . P A -1
H37C H 0.3779 -0.1384 0.7627 0.112 Uiso 0.5 1 calc GR . P A -1
C38 C 0.4796(2) 0.2620(11) 0.5301(4) 0.049(2) Uani 0.5 1 d . U P A -1
H38 H 0.4390 0.2950 0.5308 0.059 Uiso 0.5 1 calc R . P A -1
C39 C 0.5278(3) 0.3283(5) 0.5817(6) 0.0641(16) Uani 0.5 1 d . U P A -1
H39A H 0.5249 0.3257 0.6639 0.096 Uiso 0.5 1 calc GR . P A -1
H39B H 0.5203 0.3934 0.5562 0.096 Uiso 0.5 1 calc GR . P A -1
H39C H 0.5688 0.3082 0.5581 0.096 Uiso 0.5 1 calc GR . P A -1
C40 C 0.4983(3) 0.241(3) 0.4013(4) 0.084(4) Uani 0.5 1 d . U P A -1
H40A H 0.5391 0.2113 0.3990 0.126 Uiso 0.5 1 calc GR . P A -1
H40B H 0.4991 0.3002 0.3588 0.126 Uiso 0.5 1 calc GR . P A -1
H40C H 0.4682 0.1975 0.3677 0.126 Uiso 0.5 1 calc GR . P A -1


_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 C1 1.443(7) . ?
N1 C4 1.530(7) . ?
N1 C17 1.455(7) . ?
N2 C7 1.435(7) . ?
N2 C10 1.517(6) . ?
N2 C29 1.434(6) . ?
C1 C2 1.541(8) . ?
C1 C7 1.332(7) . ?
C2 C3 1.560(12) . ?
C2 C14 1.538(9) . ?
C2 C15 1.50(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.567(11) . ?
C4 C5 1.301(14) . ?
C4 C6 1.506(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.542(8) . ?
C8 C9 1.485(11) . ?
C8 C13 1.45(2) . ?
C8 C16 1.530(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.523(10) . ?
C10 C11 1.547(10) . ?
C10 C12 1.62(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.59(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.70(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.411(8) . ?
C17 C22 1.421(7) . ?
C18 C19 1.397(9) . ?
C18 C23 1.501(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.337(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.407(10) . ?
C22 C26 1.569(19) . ?
C23 H23 0.9800 . ?
C23 C24 1.510(10) . ?
C23 C25 1.545(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.539(19) . ?
C26 C28 1.54(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.423(7) . ?
C29 C34 1.402(7) . ?
C30 C31 1.393(11) . ?
C30 C35 1.463(19) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(8) . ?
C34 C38 1.526(14) . ?
C35 H35 0.9800 . ?
C35 C36 1.510(16) . ?
C35 C37 1.53(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.503(12) . ?
C38 C40 1.580(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C1 N1 C4 111.0(4) . . ?
C1 N1 C17 124.5(4) . . ?
C17 N1 C4 116.0(5) . . ?
C7 N2 C10 108.7(4) . . ?
C29 N2 C7 125.2(4) . . ?
C29 N2 C10 118.0(4) . . ?
N1 C1 C2 110.3(5) . . ?
C7 C1 N1 137.7(5) . . ?
C7 C1 C2 111.3(6) . . ?
C1 C2 C3 102.3(6) . . ?
C14 C2 C1 109.0(5) . . ?
C14 C2 C3 113.3(7) . . ?
C15 C2 C1 112.7(10) . . ?
C15 C2 C3 105.7(9) . . ?
C15 C2 C14 113.3(11) . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 108.5(5) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N1 C4 C3 101.0(5) . . ?
C5 C4 N1 115.7(6) . . ?
C5 C4 C3 111.8(7) . . ?
C5 C4 C6 104.0(8) . . ?
C6 C4 N1 112.8(5) . . ?
C6 C4 C3 111.8(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 107.7(5) . . ?
C1 C7 N2 136.6(5) . . ?
C1 C7 C8 115.3(6) . . ?
C9 C8 C7 105.8(6) . . ?
C9 C8 C16 117.0(7) . . ?
C13 C8 C7 111.6(10) . . ?
C13 C8 C9 114.4(10) . . ?
C13 C8 C16 100.4(12) . . ?
C16 C8 C7 107.7(5) . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C8 C9 C10 106.2(5) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
N2 C10 C9 103.6(5) . . ?
N2 C10 C11 112.7(5) . . ?
N2 C10 C12 108.8(6) . . ?
C9 C10 C11 109.3(6) . . ?
C9 C10 C12 110.4(6) . . ?
C11 C10 C12 111.9(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C8 C13 H13A 108.5 . . ?
C8 C13 H13B 108.5 . . ?
C8 C13 C14 115.0(14) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C2 C14 C13 101.5(9) . . ?
C2 C14 H14A 111.5 . . ?
C2 C14 H14B 111.5 . . ?
C13 C14 H14A 111.5 . . ?
C13 C14 H14B 111.5 . . ?
H14A C14 H14B 109.3 . . ?
C2 C15 H15A 111.5 . . ?
C2 C15 H15B 111.5 . . ?
C2 C15 C16 101.3(12) . . ?
H15A C15 H15B 109.3 . . ?
C16 C15 H15A 111.5 . . ?
C16 C15 H15B 111.5 . . ?
C8 C16 C15 111.1(10) . . ?
C8 C16 H16A 109.4 . . ?
C8 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 N1 119.0(4) . . ?
C18 C17 C22 119.3(5) . . ?
C22 C17 N1 121.4(5) . . ?
C17 C18 C23 123.5(5) . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 C23 118.0(6) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 C18 122.9(7) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(7) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C26 121.2(9) . . ?
C21 C22 C17 118.5(6) . . ?
C21 C22 C26 120.3(10) . . ?
C18 C23 H23 107.5 . . ?
C18 C23 C24 112.8(5) . . ?
C18 C23 C25 111.0(15) . . ?
C24 C23 H23 107.5 . . ?
C24 C23 C25 110.3(9) . . ?
C25 C23 H23 107.5 . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.6 . . ?
C27 C26 C22 107.5(13) . . ?
C27 C26 H26 108.6 . . ?
C28 C26 C22 112.9(13) . . ?
C28 C26 H26 108.6 . . ?
C28 C26 C27 110.4(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 121.8(5) . . ?
C34 C29 N2 118.9(4) . . ?
C34 C29 C30 118.8(5) . . ?
C29 C30 C35 124.4(8) . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 C35 117.1(9) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 123.0(7) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.4(7) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(6) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C38 122.3(5) . . ?
C33 C34 C29 119.6(5) . . ?
C33 C34 C38 118.1(5) . . ?
C30 C35 H35 106.9 . . ?
C30 C35 C36 113.6(11) . . ?
C30 C35 C37 113.8(13) . . ?
C36 C35 H35 106.9 . . ?
C36 C35 C37 108.4(11) . . ?
C37 C35 H35 106.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 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 . . ?
C34 C38 H38 108.6 . . ?
C34 C38 C40 110.1(19) . . ?
C39 C38 C34 112.1(5) . . ?
C39 C38 H38 108.6 . . ?
C39 C38 C40 108.7(11) . . ?
C40 C38 H38 108.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C1 C2 C3 7.6(6) . . . . ?
N1 C1 C2 C14 -112.6(7) . . . . ?
N1 C1 C2 C15 120.7(10) . . . . ?
N1 C1 C7 N2 -16.2(10) . . . . ?
N1 C1 C7 C8 172.7(6) . . . . ?
N1 C17 C18 C19 -171.5(5) . . . . ?
N1 C17 C18 C23 7.8(7) . . . . ?
N1 C17 C22 C21 174.2(5) . . . . ?
N1 C17 C22 C26 -4.6(11) . . . . ?
N2 C7 C8 C9 7.1(6) . . . . ?
N2 C7 C8 C13 132.0(12) . . . . ?
N2 C7 C8 C16 -118.7(7) . . . . ?
N2 C29 C30 C31 171.7(5) . . . . ?
N2 C29 C30 C35 -6.7(10) . . . . ?
N2 C29 C34 C33 -170.8(4) . . . . ?
N2 C29 C34 C38 9.4(7) . . . . ?
C1 N1 C4 C3 -21.8(6) . . . . ?
C1 N1 C4 C5 99.1(8) . . . . ?
C1 N1 C4 C6 -141.2(6) . . . . ?
C1 N1 C17 C18 -131.9(5) . . . . ?
C1 N1 C17 C22 54.4(7) . . . . ?
C1 C2 C3 C4 -21.4(7) . . . . ?
C1 C2 C14 C13 -67.3(11) . . . . ?
C1 C2 C15 C16 57.8(14) . . . . ?
C1 C7 C8 C9 -179.3(5) . . . . ?
C1 C7 C8 C13 -54.4(13) . . . . ?
C1 C7 C8 C16 54.9(8) . . . . ?
C2 C1 C7 N2 174.9(6) . . . . ?
C2 C1 C7 C8 3.8(6) . . . . ?
C2 C3 C4 N1 26.3(7) . . . . ?
C2 C3 C4 C5 -97.3(8) . . . . ?
C2 C3 C4 C6 146.5(6) . . . . ?
C2 C15 C16 C8 2.5(15) . . . . ?
C3 C2 C14 C13 179.5(10) . . . . ?
C3 C2 C15 C16 168.8(9) . . . . ?
C4 N1 C1 C2 9.3(6) . . . . ?
C4 N1 C1 C7 -159.6(5) . . . . ?
C4 N1 C17 C18 83.2(6) . . . . ?
C4 N1 C17 C22 -90.5(6) . . . . ?
C7 N2 C10 C9 -24.7(6) . . . . ?
C7 N2 C10 C11 -142.6(5) . . . . ?
C7 N2 C10 C12 92.7(7) . . . . ?
C7 N2 C29 C30 55.6(6) . . . . ?
C7 N2 C29 C34 -132.8(5) . . . . ?
C7 C1 C2 C3 179.7(5) . . . . ?
C7 C1 C2 C14 59.4(8) . . . . ?
C7 C1 C2 C15 -67.2(10) . . . . ?
C7 C8 C9 C10 -22.4(7) . . . . ?
C7 C8 C13 C14 40.0(19) . . . . ?
C7 C8 C16 C15 -56.2(11) . . . . ?
C8 C9 C10 N2 28.7(7) . . . . ?
C8 C9 C10 C11 149.0(6) . . . . ?
C8 C9 C10 C12 -87.5(8) . . . . ?
C8 C13 C14 C2 16.7(18) . . . . ?
C9 C8 C13 C14 160.1(12) . . . . ?
C9 C8 C16 C15 -175.0(10) . . . . ?
C10 N2 C7 C1 -160.3(5) . . . . ?
C10 N2 C7 C8 11.3(6) . . . . ?
C10 N2 C29 C30 -89.4(6) . . . . ?
C10 N2 C29 C34 82.3(6) . . . . ?
C13 C8 C9 C10 -145.6(11) . . . . ?
C13 C8 C16 C15 60.7(13) . . . . ?
C14 C2 C3 C4 95.8(7) . . . . ?
C14 C2 C15 C16 -66.6(14) . . . . ?
C15 C2 C3 C4 -139.6(11) . . . . ?
C15 C2 C14 C13 59.0(15) . . . . ?
C16 C8 C9 C10 97.5(7) . . . . ?
C16 C8 C13 C14 -73.8(16) . . . . ?
C17 N1 C1 C2 -137.1(5) . . . . ?
C17 N1 C1 C7 53.9(8) . . . . ?
C17 N1 C4 C3 127.8(6) . . . . ?
C17 N1 C4 C5 -111.3(8) . . . . ?
C17 N1 C4 C6 8.4(8) . . . . ?
C17 C18 C19 C20 -2.6(10) . . . . ?
C17 C18 C23 C24 119.4(6) . . . . ?
C17 C18 C23 C25 -116.2(6) . . . . ?
C17 C22 C26 C27 -111.5(12) . . . . ?
C17 C22 C26 C28 126.5(12) . . . . ?
C18 C17 C22 C21 0.6(8) . . . . ?
C18 C17 C22 C26 -178.3(9) . . . . ?
C18 C19 C20 C21 -0.2(11) . . . . ?
C19 C18 C23 C24 -61.2(7) . . . . ?
C19 C18 C23 C25 63.2(7) . . . . ?
C19 C20 C21 C22 3.2(11) . . . . ?
C20 C21 C22 C17 -3.4(10) . . . . ?
C20 C21 C22 C26 175.5(9) . . . . ?
C21 C22 C26 C27 69.7(13) . . . . ?
C21 C22 C26 C28 -52.4(17) . . . . ?
C22 C17 C18 C19 2.3(8) . . . . ?
C22 C17 C18 C23 -178.3(5) . . . . ?
C23 C18 C19 C20 178.0(6) . . . . ?
C29 N2 C7 C1 52.0(8) . . . . ?
C29 N2 C7 C8 -136.4(5) . . . . ?
C29 N2 C10 C9 125.7(6) . . . . ?
C29 N2 C10 C11 7.7(7) . . . . ?
C29 N2 C10 C12 -117.0(7) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C29 C30 C35 C36 -107.4(10) . . . . ?
C29 C30 C35 C37 127.9(10) . . . . ?
C29 C34 C38 C39 121.6(6) . . . . ?
C29 C34 C38 C40 -117.2(5) . . . . ?
C30 C29 C34 C33 1.1(7) . . . . ?
C30 C29 C34 C38 -178.7(5) . . . . ?
C30 C31 C32 C33 0.4(10) . . . . ?
C31 C30 C35 C36 74.2(15) . . . . ?
C31 C30 C35 C37 -50.5(11) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 C29 -1.6(8) . . . . ?
C32 C33 C34 C38 178.3(6) . . . . ?
C33 C34 C38 C39 -58.3(8) . . . . ?
C33 C34 C38 C40 63.0(7) . . . . ?
C34 C29 C30 C31 0.1(7) . . . . ?
C34 C29 C30 C35 -178.3(9) . . . . ?
C35 C30 C31 C32 177.7(9) . . . . ?

_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_transbiscaac
_database_code_depnum_ccdc_archive 'CCDC 2131011'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bmpuerta@ucalgary.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H88 Cl2 Ir2 N2 O2 P2, 3(C6 H6)'
_chemical_formula_sum            'C96 H106 Cl2 Ir2 N2 O2 P2'
_chemical_formula_weight         1837.06
_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'
Ir Ir -1.4442 7.9887 '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'
P P 0.1023 0.0942 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.478(2)
_cell_length_b                   12.9125(16)
_cell_length_c                   18.832(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.1090(10)
_cell_angle_gamma                90
_cell_volume                     4216.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9271
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.869
_cell_measurement_theta_min      2.430
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.8166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1360
1.00 0.00 -1.00 0.1070
1.00 1.00 1.00 0.1250
-1.00 -1.00 -1.00 0.1030
0.00 -1.00 -1.00 0.1240
0.00 1.00 1.00 0.1440
-1.00 -1.00 0.00 0.1140
1.00 1.00 0.00 0.1260
0.00 -1.00 0.00 0.1320
0.00 1.00 0.00 0.1080
-1.00 1.00 0.00 0.1510
1.00 -1.00 1.00 0.0650
-1.00 1.00 -1.00 0.1160
1.00 2.00 0.00 0.1070

_exptl_crystal_preparation       
"Stirred a solution of ligand and Vaska's complex in benzene for 24h. Product precipitated"
_exptl_crystal_recrystallization_method 
'Product crystallized as large blocks when the reaction was carried out in an NMR tube'
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.233
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            98144
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8530
_reflns_number_total             10460
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.022
_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)+(0.0176P)²+5.0896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0538
_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 Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_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
Ir1 Ir 0.30532(2) 0.42785(2) 0.52203(2) 0.01509(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35136(4) 0.53074(6) 0.63881(4) 0.03033(16) Uani 1 1 d . . . . .
P1 P 0.18156(4) 0.47207(5) 0.49774(4) 0.01863(14) Uani 1 1 d . . . . .
O1 O 0.25874(13) 0.34242(18) 0.36236(14) 0.0362(5) Uani 1 1 d . . . . .
N1 N 0.44314(12) 0.29148(16) 0.60735(13) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.41484(15) 0.37358(18) 0.56222(15) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.47677(14) 0.4218(2) 0.54452(15) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.55040(18) 0.3624(3) 0.5992(2) 0.0376(8) Uani 1 1 d . . . . .
H3A H 0.580083 0.344790 0.569916 0.045 Uiso 1 1 calc R U . . .
H3B H 0.583364 0.405369 0.645922 0.045 Uiso 1 1 calc R U . . .
C4 C 0.52627(16) 0.2647(2) 0.62606(18) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.5764(2) 0.2437(4) 0.7132(2) 0.0565(12) Uani 1 1 d . . . . .
H5A H 0.579457 0.306186 0.744089 0.085 Uiso 1 1 calc R U . . .
H5B H 0.628238 0.224346 0.721742 0.085 Uiso 1 1 calc R U . . .
H5C H 0.554155 0.187018 0.730581 0.085 Uiso 1 1 calc R U . . .
C6 C 0.5263(2) 0.1701(3) 0.5786(3) 0.0564(11) Uani 1 1 d . . . . .
H6A H 0.510611 0.109280 0.598836 0.085 Uiso 1 1 calc R U . . .
H6B H 0.578231 0.159087 0.584020 0.085 Uiso 1 1 calc R U . . .
H6C H 0.490010 0.180588 0.522262 0.085 Uiso 1 1 calc R U . . .
C7 C 0.40156(15) 0.2227(2) 0.63646(16) 0.0189(5) Uani 1 1 d . . . . .
C8 C 0.41026(16) 0.2355(2) 0.71442(16) 0.0224(6) Uani 1 1 d . . . . .
C9 C 0.37867(18) 0.1601(2) 0.74375(18) 0.0296(7) Uani 1 1 d . . . . .
H9 H 0.383843 0.167372 0.796164 0.036 Uiso 1 1 calc R U . . .
C10 C 0.34029(19) 0.0758(2) 0.69899(19) 0.0341(7) Uani 1 1 d . . . . .
H10 H 0.321391 0.023704 0.721170 0.041 Uiso 1 1 calc R U . . .
C11 C 0.32935(19) 0.0672(2) 0.62154(18) 0.0319(7) Uani 1 1 d . . . . .
H11 H 0.301091 0.009821 0.590293 0.038 Uiso 1 1 calc R U . . .
C12 C 0.35844(16) 0.1399(2) 0.58776(17) 0.0227(6) Uani 1 1 d . . . . .
C13 C 0.3902(2) 0.3817(3) 0.7907(2) 0.0451(9) Uani 1 1 d . . . . .
H13A H 0.343900 0.399719 0.741652 0.068 Uiso 1 1 calc R U . . .
H13B H 0.413351 0.444791 0.821053 0.068 Uiso 1 1 calc R U . . .
H13C H 0.376068 0.335035 0.822973 0.068 Uiso 1 1 calc R U . . .
C14 C 0.44838(19) 0.3276(2) 0.76924(17) 0.0305(7) Uani 1 1 d . . . . .
H14 H 0.465641 0.377956 0.740323 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5191(2) 0.2958(3) 0.84770(19) 0.0458(9) Uani 1 1 d . . . . .
H15A H 0.501536 0.260821 0.882710 0.069 Uiso 1 1 calc R U . . .
H15B H 0.548635 0.357713 0.874452 0.069 Uiso 1 1 calc R U . . .
H15C H 0.551833 0.248693 0.835648 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2477(2) 0.1332(3) 0.4508(2) 0.0420(9) Uani 1 1 d . . . . .
H16A H 0.224072 0.072762 0.462495 0.063 Uiso 1 1 calc R U . . .
H16B H 0.233705 0.134389 0.393843 0.063 Uiso 1 1 calc R U . . .
H16C H 0.229046 0.196519 0.465051 0.063 Uiso 1 1 calc R U . . .
C17 C 0.33551(19) 0.1268(2) 0.49951(17) 0.0300(7) Uani 1 1 d . . . . .
H17 H 0.358988 0.184494 0.482509 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3625(2) 0.0230(3) 0.4802(2) 0.0461(9) Uani 1 1 d . . . . .
H18A H 0.418729 0.017781 0.510383 0.069 Uiso 1 1 calc R U . . .
H18B H 0.347228 0.019540 0.422957 0.069 Uiso 1 1 calc R U . . .
H18C H 0.338609 -0.034404 0.494988 0.069 Uiso 1 1 calc R U . . .
C19 C 0.48655(17) 0.5372(2) 0.56598(17) 0.0241(6) Uani 1 1 d . . . . .
H19A H 0.503382 0.545405 0.623832 0.029 Uiso 1 1 calc R U . . .
H19B H 0.436374 0.572880 0.536759 0.029 Uiso 1 1 calc R U . . .
C20 C 0.45361(16) 0.4129(2) 0.45545(16) 0.0231(6) Uani 1 1 d . . . . .
H20A H 0.403064 0.447058 0.424546 0.028 Uiso 1 1 calc R U . . .
H20B H 0.447752 0.338871 0.440147 0.028 Uiso 1 1 calc R U . . .
C21 C 0.16637(15) 0.4246(2) 0.58130(16) 0.0222(6) Uani 1 1 d . . . . .
C22 C 0.19638(17) 0.3277(2) 0.61275(18) 0.0303(7) Uani 1 1 d . . . . .
H22 H 0.224358 0.289443 0.591385 0.036 Uiso 1 1 calc R U . . .
C23 C 0.18563(19) 0.2867(3) 0.67512(19) 0.0371(8) Uani 1 1 d . . . . .
H23 H 0.205499 0.220067 0.695560 0.044 Uiso 1 1 calc R U . . .
C24 C 0.14632(19) 0.3421(3) 0.70752(19) 0.0377(8) Uani 1 1 d . . . . .
H24 H 0.139378 0.313965 0.750423 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1171(2) 0.4383(3) 0.6776(2) 0.0378(8) Uani 1 1 d . . . . .
H25 H 0.090189 0.476690 0.700089 0.045 Uiso 1 1 calc R U . . .
C26 C 0.12678(18) 0.4797(2) 0.61465(18) 0.0293(7) Uani 1 1 d . . . . .
H26 H 0.106223 0.546101 0.594226 0.035 Uiso 1 1 calc R U . . .
C27 C 0.10218(16) 0.4132(2) 0.41068(17) 0.0238(6) Uani 1 1 d . . . . .
C28 C 0.04885(17) 0.3468(2) 0.41624(19) 0.0298(7) Uani 1 1 d . . . . .
H28 H 0.052831 0.330381 0.467150 0.036 Uiso 1 1 calc R U . . .
C29 C -0.01039(19) 0.3040(3) 0.3481(2) 0.0411(8) Uani 1 1 d . . . . .
H29 H -0.046870 0.259267 0.352698 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0164(2) 0.3260(3) 0.2742(2) 0.0428(9) Uani 1 1 d . . . . .
H30 H -0.056257 0.295601 0.227785 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0358(2) 0.3927(3) 0.2679(2) 0.0426(9) Uani 1 1 d . . . . .
H31 H 0.031587 0.408890 0.216847 0.051 Uiso 1 1 calc R U . . .
C32 C 0.09423(18) 0.4359(3) 0.33535(18) 0.0340(7) Uani 1 1 d . . . . .
H32 H 0.129657 0.481972 0.330097 0.041 Uiso 1 1 calc R U . . .
C33 C 0.15298(17) 0.6085(2) 0.48502(17) 0.0234(6) Uani 1 1 d . . . . .
C34 C 0.07542(19) 0.6363(3) 0.4520(2) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.036953 0.584060 0.437043 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0542(2) 0.7398(3) 0.4410(2) 0.0489(10) Uani 1 1 d . . . . .
H35 H 0.001217 0.758308 0.418349 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1096(2) 0.8157(3) 0.4628(2) 0.0463(10) Uani 1 1 d . . . . .
H36 H 0.094823 0.886516 0.454921 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1862(2) 0.7892(2) 0.4958(2) 0.0408(8) Uani 1 1 d . . . . .
H37 H 0.224352 0.841900 0.511398 0.049 Uiso 1 1 calc R U . . .
C38 C 0.20841(19) 0.6849(2) 0.50674(19) 0.0313(7) Uani 1 1 d . . . . .
H38 H 0.261439 0.666786 0.529005 0.038 Uiso 1 1 calc R U . . .
C48 C 0.27473(16) 0.3702(2) 0.42311(19) 0.0249(6) Uani 1 1 d . . . . .
C39 C 0.2459(2) 0.7631(3) 0.3410(2) 0.0500(10) Uani 1 1 d . . . . .
H39 H 0.258044 0.798283 0.389607 0.060 Uiso 1 1 calc R U . . .
C40 C 0.2423(2) 0.6567(3) 0.3384(2) 0.0459(9) Uani 1 1 d . . . . .
H40 H 0.252357 0.618247 0.385193 0.055 Uiso 1 1 calc R U . . .
C41 C 0.2239(2) 0.6063(3) 0.2676(2) 0.0460(9) Uani 1 1 d . . . . .
H41 H 0.220495 0.532869 0.265293 0.055 Uiso 1 1 calc R U . . .
C42 C 0.2104(2) 0.6621(3) 0.2002(2) 0.0475(9) Uani 1 1 d . . . . .
H42 H 0.198145 0.626945 0.151540 0.057 Uiso 1 1 calc R U . . .
C43 C 0.2145(2) 0.7685(3) 0.2028(2) 0.0500(10) Uani 1 1 d . . . . .
H43 H 0.205191 0.806890 0.156271 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2321(2) 0.8189(3) 0.2733(3) 0.0506(10) Uani 1 1 d . . . . .
H44 H 0.234796 0.892421 0.275459 0.061 Uiso 1 1 calc R U . . .
C45 C -0.0440(3) 0.5744(3) 0.0100(4) 0.0742(15) Uani 1 1 d . . . . .
H45 H -0.074675 0.626760 0.016924 0.089 Uiso 1 1 calc R U . . .
C46 C 0.0210(3) 0.5402(4) 0.0743(3) 0.0706(14) Uani 1 1 d . . . . .
H46 H 0.035040 0.568346 0.125737 0.085 Uiso 1 1 calc R U . . .
C47 C 0.0654(3) 0.4661(4) 0.0648(3) 0.0733(15) Uani 1 1 d . . . . .
H47 H 0.110831 0.442363 0.109273 0.088 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
Ir1 Cl1 2.3681(8) . ?
Ir1 P1 2.3111(7) . ?
Ir1 C1 2.035(3) . ?
Ir1 C48 1.835(3) . ?
P1 C21 1.834(3) . ?
P1 C27 1.829(3) . ?
P1 C33 1.830(3) . ?
O1 C48 1.100(3) . ?
N1 C1 1.313(3) . ?
N1 C4 1.531(3) . ?
N1 C7 1.466(3) . ?
C1 C2 1.523(3) . ?
C2 C3 1.536(4) . ?
C2 C19 1.533(4) . ?
C2 C20 1.530(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.511(4) . ?
C4 C5 1.503(4) . ?
C4 C6 1.514(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.409(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.393(4) . ?
C8 C14 1.527(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 C17 1.521(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.534(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.547(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.531(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.543(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.538(4) 3_666 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.394(4) . ?
C21 C26 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 C32 1.386(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(4) . ?
C33 C38 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.376(5) . ?
C39 C44 1.380(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.367(7) . ?
C45 C47 1.377(7) 3_565 ?
C46 H46 0.9500 . ?
C46 C47 1.355(7) . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 Cl1 87.98(3) . . ?
C1 Ir1 Cl1 87.63(7) . . ?
C1 Ir1 P1 168.68(7) . . ?
C48 Ir1 Cl1 168.69(9) . . ?
C48 Ir1 P1 94.15(9) . . ?
C48 Ir1 C1 92.19(11) . . ?
C21 P1 Ir1 108.00(9) . . ?
C27 P1 Ir1 117.02(9) . . ?
C27 P1 C21 103.27(13) . . ?
C27 P1 C33 101.54(13) . . ?
C33 P1 Ir1 119.42(10) . . ?
C33 P1 C21 105.99(13) . . ?
C1 N1 C4 114.8(2) . . ?
C1 N1 C7 126.2(2) . . ?
C7 N1 C4 118.9(2) . . ?
N1 C1 Ir1 125.35(18) . . ?
N1 C1 C2 109.3(2) . . ?
C2 C1 Ir1 125.33(17) . . ?
C1 C2 C3 103.9(2) . . ?
C1 C2 C19 110.8(2) . . ?
C1 C2 C20 110.0(2) . . ?
C19 C2 C3 110.0(2) . . ?
C20 C2 C3 114.6(2) . . ?
C20 C2 C19 107.5(2) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C3 C4 N1 101.1(2) . . ?
C3 C4 C6 113.1(3) . . ?
C5 C4 N1 112.6(2) . . ?
C5 C4 C3 111.7(3) . . ?
C5 C4 C6 108.9(3) . . ?
C6 C4 N1 109.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 119.6(2) . . ?
C8 C7 C12 121.3(2) . . ?
C12 C7 N1 118.9(2) . . ?
C7 C8 C14 125.9(2) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C14 116.2(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C17 125.9(2) . . ?
C11 C12 C7 117.4(3) . . ?
C11 C12 C17 116.5(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C8 C14 C13 110.0(3) . . ?
C8 C14 H14 108.6 . . ?
C8 C14 C15 112.7(3) . . ?
C13 C14 H14 108.6 . . ?
C13 C14 C15 108.2(3) . . ?
C15 C14 H14 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C12 C17 C16 109.9(3) . . ?
C12 C17 H17 108.5 . . ?
C12 C17 C18 113.1(3) . . ?
C16 C17 H17 108.5 . . ?
C16 C17 C18 108.3(3) . . ?
C18 C17 H17 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 C20 110.9(2) . 3_666 ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 3_666 . ?
C20 C19 H19B 109.5 3_666 . ?
C2 C20 C19 112.1(2) . 3_666 ?
C2 C20 H20A 109.2 . . ?
C2 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 3_666 . ?
C19 C20 H20B 109.2 3_666 . ?
H20A C20 H20B 107.9 . . ?
C22 C21 P1 117.7(2) . . ?
C26 C21 P1 123.8(2) . . ?
C26 C21 C22 118.6(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 P1 123.0(2) . . ?
C32 C27 P1 119.0(2) . . ?
C32 C27 C28 118.0(3) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P1 120.6(2) . . ?
C38 C33 P1 119.9(2) . . ?
C38 C33 C34 119.5(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.7(3) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
O1 C48 Ir1 174.4(3) . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C44 120.3(4) . . ?
C44 C39 H39 119.9 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 H45 119.6 . . ?
C46 C45 C47 120.7(5) . 3_565 ?
C47 C45 H45 119.6 3_565 . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C47 H47 120.4 3_565 . ?
C46 C47 C45 119.3(5) . 3_565 ?
C46 C47 H47 120.4 . . ?

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
Ir1 P1 C21 C22 -39.8(2) . . . . ?
Ir1 P1 C21 C26 140.2(2) . . . . ?
Ir1 P1 C27 C28 116.6(2) . . . . ?
Ir1 P1 C27 C32 -63.7(3) . . . . ?
Ir1 P1 C33 C34 164.6(2) . . . . ?
Ir1 P1 C33 C38 -14.1(3) . . . . ?
Ir1 C1 C2 C3 171.2(2) . . . . ?
Ir1 C1 C2 C19 53.0(3) . . . . ?
Ir1 C1 C2 C20 -65.7(3) . . . . ?
P1 C21 C22 C23 -178.9(2) . . . . ?
P1 C21 C26 C25 179.5(2) . . . . ?
P1 C27 C28 C29 -179.9(2) . . . . ?
P1 C27 C32 C31 179.3(3) . . . . ?
P1 C33 C34 C35 -178.6(3) . . . . ?
P1 C33 C38 C37 179.1(2) . . . . ?
N1 C1 C2 C3 -8.9(3) . . . . ?
N1 C1 C2 C19 -127.1(2) . . . . ?
N1 C1 C2 C20 114.2(2) . . . . ?
N1 C7 C8 C9 -171.2(3) . . . . ?
N1 C7 C8 C14 11.7(4) . . . . ?
N1 C7 C12 C11 170.6(3) . . . . ?
N1 C7 C12 C17 -14.3(4) . . . . ?
C1 N1 C4 C3 12.9(3) . . . . ?
C1 N1 C4 C5 132.2(3) . . . . ?
C1 N1 C4 C6 -106.5(3) . . . . ?
C1 N1 C7 C8 -98.5(3) . . . . ?
C1 N1 C7 C12 86.4(3) . . . . ?
C1 C2 C3 C4 16.9(3) . . . . ?
C1 C2 C19 C20 -177.4(2) . . . 3_666 ?
C1 C2 C20 C19 178.7(2) . . . 3_666 ?
C2 C3 C4 N1 -17.6(3) . . . . ?
C2 C3 C4 C5 -137.5(3) . . . . ?
C2 C3 C4 C6 99.2(3) . . . . ?
C3 C2 C19 C20 68.3(3) . . . 3_666 ?
C3 C2 C20 C19 -64.7(3) . . . 3_666 ?
C4 N1 C1 Ir1 177.37(18) . . . . ?
C4 N1 C1 C2 -2.5(3) . . . . ?
C4 N1 C7 C8 85.2(3) . . . . ?
C4 N1 C7 C12 -89.9(3) . . . . ?
C7 N1 C1 Ir1 0.9(4) . . . . ?
C7 N1 C1 C2 -179.0(2) . . . . ?
C7 N1 C4 C3 -170.3(2) . . . . ?
C7 N1 C4 C5 -51.0(4) . . . . ?
C7 N1 C4 C6 70.2(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C14 C13 119.5(3) . . . . ?
C7 C8 C14 C15 -119.7(3) . . . . ?
C7 C12 C17 C16 -115.0(3) . . . . ?
C7 C12 C17 C18 124.0(3) . . . . ?
C8 C7 C12 C11 -4.5(4) . . . . ?
C8 C7 C12 C17 170.7(3) . . . . ?
C8 C9 C10 C11 -3.0(5) . . . . ?
C9 C8 C14 C13 -57.7(4) . . . . ?
C9 C8 C14 C15 63.2(4) . . . . ?
C9 C10 C11 C12 2.3(5) . . . . ?
C10 C11 C12 C7 1.4(5) . . . . ?
C10 C11 C12 C17 -174.2(3) . . . . ?
C11 C12 C17 C16 60.2(3) . . . . ?
C11 C12 C17 C18 -60.9(4) . . . . ?
C12 C7 C8 C9 3.8(4) . . . . ?
C12 C7 C8 C14 -173.4(3) . . . . ?
C14 C8 C9 C10 177.5(3) . . . . ?
C19 C2 C3 C4 135.5(3) . . . . ?
C19 C2 C20 C19 57.9(3) . . . 3_666 ?
C20 C2 C3 C4 -103.2(3) . . . . ?
C20 C2 C19 C20 -57.2(3) . . . 3_666 ?
C21 P1 C27 C28 -1.9(3) . . . . ?
C21 P1 C27 C32 177.8(2) . . . . ?
C21 P1 C33 C34 -73.3(3) . . . . ?
C21 P1 C33 C38 108.0(2) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
C27 P1 C21 C22 84.7(2) . . . . ?
C27 P1 C21 C26 -95.2(3) . . . . ?
C27 P1 C33 C34 34.3(3) . . . . ?
C27 P1 C33 C38 -144.4(2) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C28 C27 C32 C31 -0.9(5) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C29 C30 C31 C32 0.8(6) . . . . ?
C30 C31 C32 C27 0.4(5) . . . . ?
C32 C27 C28 C29 0.4(4) . . . . ?
C33 P1 C21 C22 -168.9(2) . . . . ?
C33 P1 C21 C26 11.1(3) . . . . ?
C33 P1 C27 C28 -111.6(3) . . . . ?
C33 P1 C27 C32 68.1(3) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C36 C37 C38 0.8(5) . . . . ?
C36 C37 C38 C33 -0.8(5) . . . . ?
C38 C33 C34 C35 0.1(5) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C40 C39 C44 C43 0.1(6) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C42 C43 C44 C39 0.3(6) . . . . ?
C44 C39 C40 C41 -0.7(6) . . . . ?
C45 C46 C47 C45 -0.5(7) . . . 3_565 ?
C47 C45 C46 C47 0.5(7) 3_565 . . . ?

_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_mo_20210516_biscaacbf4_0m
_database_code_depnum_ccdc_archive 'CCDC 2131009'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C40 H60 N2, 2(B F4)'
_chemical_formula_sum            'C41 H62 B2 Cl2 F8 N2'
_chemical_formula_weight         827.44
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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                   9.5425(8)
_cell_length_b                   10.9809(9)
_cell_length_c                   22.1072(19)
_cell_angle_alpha                102.6880(10)
_cell_angle_beta                 91.3310(10)
_cell_angle_gamma                94.5830(10)
_cell_volume                     2250.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.436
_cell_measurement_theta_min      2.305
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0538 before and 0.0405 after correction. The Ratio of minimum to maximum transmission is 0.9669. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.256
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6661
_reflns_number_total             10286
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10286
_refine_ls_number_restraints     1526
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+1.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1_1-F1_1 \\sim B1_1-F2_1 \\sim B1_1-F3_1 \\sim B1_1-F4_1
 B1_2-F1_2 \\sim B1_2-F2_2 \\sim B1_2-F3_2 \\sim B1_2-F4_2
 B1_3-F1_3 \\sim B1_3-F2_3 \\sim B1_3-F3_3 \\sim B1_3-F4_3
 B1_4-F1_4 \\sim B1_4-F2_4 \\sim B1_4-F3_4 \\sim B1_4-F4_4
 B1_5-F1_5 \\sim B1_5-F2_5 \\sim B1_5-F3_5 \\sim B1_5-F4_5
 with sigma of 0.02
 F1_1-F2_1 \\sim F1_1-F3_1 \\sim F1_1-F4_1 \\sim F2_1-F3_1 \\sim F2_1-F4_1
\\sim F3_1-F4_1
 F1_2-F2_2 \\sim F1_2-F3_2 \\sim F1_2-F4_2 \\sim F2_2-F3_2 \\sim F2_2-F4_2
\\sim F3_2-F4_2
 F1_3-F2_3 \\sim F1_3-F3_3 \\sim F1_3-F4_3 \\sim F2_3-F3_3 \\sim F2_3-F4_3
\\sim F3_3-F4_3
 F1_4-F2_4 \\sim F1_4-F3_4 \\sim F1_4-F4_4 \\sim F2_4-F3_4 \\sim F2_4-F4_4
\\sim F3_4-F4_4
 F1_5-F2_5 \\sim F1_5-F3_5 \\sim F1_5-F4_5 \\sim F2_5-F3_5 \\sim F2_5-F4_5
\\sim F3_5-F4_5
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 1*[Sof(F1)+Sof(F2)+Sof(F3)+Sof(F4)+Sof(B1)]+1*[Sof(F1)+Sof(F2)+Sof(F3)+
 Sof(F4)+Sof(B1)]+1*[Sof(F1)+Sof(F2)+Sof(F3)+Sof(F4)+Sof(B1)]=1 with esd of 0
 Sof(Cl1B)=Sof(H41C)=Sof(H41D)=1-FVAR(1)
 Sof(Cl1A)=Sof(H41A)=Sof(H41B)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C36(H36), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C41(H41C,H41D), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C)
;
_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
Cl00 Cl -0.25098(7) 0.42734(6) 0.17973(3) 0.0610(2) Uani 1 1 d . . . . .
Cl1A Cl -0.0017(6) 0.6030(6) 0.1903(9) 0.0870(19) Uani 0.52(3) 1 d . . P A 1
Cl1B Cl -0.0182(8) 0.5920(5) 0.1619(8) 0.0773(19) Uani 0.48(3) 1 d . . P A 2
N1 N 0.42779(15) -0.19195(14) 0.14643(7) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.12179(16) 0.24883(15) 0.38168(7) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.35834(19) -0.10033(17) 0.17065(9) 0.0262(4) Uani 1 1 d . . . . .
H1 H 0.3323 -0.0399 0.1486 0.031 Uiso 1 1 calc R . . . .
C2 C 0.3215(2) -0.09551(18) 0.23585(9) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.3679(2) -0.22203(19) 0.24600(9) 0.0326(5) Uani 1 1 d . . . . .
H3A H 0.4221 -0.2089 0.2860 0.039 Uiso 1 1 calc R . . . .
H3B H 0.2845 -0.2812 0.2469 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4601(2) -0.27518(18) 0.19178(9) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.6171(2) -0.2560(2) 0.20913(11) 0.0402(5) Uani 1 1 d . . . . .
H5A H 0.6705 -0.2821 0.1718 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.6386 -0.3064 0.2391 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.6433 -0.1673 0.2276 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.4194(2) -0.41227(19) 0.16208(10) 0.0387(5) Uani 1 1 d . . . . .
H6A H 0.3176 -0.4251 0.1531 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.4457 -0.4643 0.1906 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.4687 -0.4358 0.1234 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.15729(19) 0.16666(18) 0.33579(9) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.1572 0.1791 0.2946 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1989(2) 0.04968(18) 0.35184(9) 0.0275(4) Uani 1 1 d . . . . .
C9 C 0.1555(2) 0.0683(2) 0.42013(9) 0.0350(5) Uani 1 1 d . . . . .
H9A H 0.0668 0.0167 0.4226 0.042 Uiso 1 1 calc R . . . .
H9B H 0.2295 0.0426 0.4456 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1354(2) 0.2078(2) 0.44393(9) 0.0324(5) Uani 1 1 d . . . . .
C11 C 0.2617(3) 0.2832(2) 0.48125(10) 0.0432(6) Uani 1 1 d . . . . .
H11A H 0.3471 0.2661 0.4582 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.2708 0.2592 0.5212 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.2486 0.3727 0.4883 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.0033(2) 0.2289(2) 0.48070(10) 0.0432(6) Uani 1 1 d . . . . .
H12A H -0.0142 0.3176 0.4882 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.0162 0.2050 0.5205 0.065 Uiso 1 1 calc GR . . . .
H12C H -0.0771 0.1777 0.4571 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.1193(2) -0.06594(19) 0.30906(9) 0.0306(4) Uani 1 1 d . . . . .
H13A H 0.1377 -0.1415 0.3244 0.037 Uiso 1 1 calc R . . . .
H13B H 0.0169 -0.0569 0.3107 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3584(2) 0.0400(2) 0.34500(9) 0.0324(5) Uani 1 1 d . . . . .
H14A H 0.4095 0.1176 0.3697 0.039 Uiso 1 1 calc R . . . .
H14B H 0.3860 -0.0307 0.3624 0.039 Uiso 1 1 calc R . . . .
C15 C 0.16232(19) -0.08373(18) 0.24195(9) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.1365 -0.0115 0.2254 0.034 Uiso 1 1 calc R . . . .
H15B H 0.1099 -0.1602 0.2167 0.034 Uiso 1 1 calc R . . . .
C16 C 0.40346(19) 0.02036(19) 0.27802(9) 0.0299(4) Uani 1 1 d . . . . .
H16A H 0.5054 0.0095 0.2768 0.036 Uiso 1 1 calc R . . . .
H16B H 0.3872 0.0957 0.2620 0.036 Uiso 1 1 calc R . . . .
C17 C 0.47359(19) -0.21463(17) 0.08275(9) 0.0258(4) Uani 1 1 d . . . . .
C18 C 0.3837(2) -0.29207(19) 0.03673(9) 0.0313(4) Uani 1 1 d . . . . .
C19 C 0.4332(3) -0.3182(2) -0.02278(10) 0.0436(6) Uani 1 1 d . . . . .
H19 H 0.3766 -0.3723 -0.0552 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5619(3) -0.2679(2) -0.03608(11) 0.0496(6) Uani 1 1 d . . . . .
H20 H 0.5941 -0.2892 -0.0771 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6446(2) -0.1869(2) 0.00959(11) 0.0437(6) Uani 1 1 d . . . . .
H21 H 0.7323 -0.1510 -0.0007 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6027(2) -0.15624(18) 0.07060(10) 0.0317(4) Uani 1 1 d . . . . .
C23 C 0.6688(3) 0.0728(2) 0.10409(16) 0.0695(8) Uani 1 1 d . . . . .
H23A H 0.7026 0.0747 0.0628 0.104 Uiso 1 1 calc GR . . . .
H23B H 0.7225 0.1383 0.1352 0.104 Uiso 1 1 calc GR . . . .
H23C H 0.5688 0.0874 0.1053 0.104 Uiso 1 1 calc GR . . . .
C24 C 0.6882(2) -0.0552(2) 0.11810(12) 0.0420(5) Uani 1 1 d . . . . .
H24 H 0.6500 -0.0557 0.1598 0.050 Uiso 1 1 calc R . . . .
C25 C 0.8443(3) -0.0778(3) 0.12109(17) 0.0713(9) Uani 1 1 d . . . . .
H25A H 0.8538 -0.1610 0.1293 0.107 Uiso 1 1 calc GR . . . .
H25B H 0.8933 -0.0139 0.1545 0.107 Uiso 1 1 calc GR . . . .
H25C H 0.8857 -0.0730 0.0814 0.107 Uiso 1 1 calc GR . . . .
C26 C 0.1307(2) -0.2601(2) 0.02237(13) 0.0528(6) Uani 1 1 d . . . . .
H26A H 0.1512 -0.1714 0.0425 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.0344 -0.2880 0.0308 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.1401 -0.2713 -0.0225 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.2344(2) -0.3378(2) 0.04792(11) 0.0378(5) Uani 1 1 d . . . . .
H27 H 0.2239 -0.3237 0.0938 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2006(3) -0.4777(2) 0.02003(14) 0.0578(7) Uani 1 1 d . . . . .
H28A H 0.1966 -0.4923 -0.0254 0.087 Uiso 1 1 calc GR . . . .
H28B H 0.1096 -0.5058 0.0342 0.087 Uiso 1 1 calc GR . . . .
H28C H 0.2741 -0.5247 0.0334 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.0763(2) 0.36944(18) 0.37516(8) 0.0281(4) Uani 1 1 d . . . . .
C30 C 0.1777(2) 0.46848(19) 0.37528(9) 0.0326(5) Uani 1 1 d . . . . .
C31 C 0.1278(3) 0.5817(2) 0.36985(10) 0.0441(6) Uani 1 1 d . . . . .
H31 H 0.1931 0.6521 0.3707 0.053 Uiso 1 1 calc R . . . .
C32 C -0.0136(3) 0.5936(2) 0.36331(11) 0.0486(6) Uani 1 1 d . . . . .
H32 H -0.0449 0.6724 0.3606 0.058 Uiso 1 1 calc R . . . .
C33 C -0.1105(3) 0.4925(2) 0.36057(10) 0.0444(6) Uani 1 1 d . . . . .
H33 H -0.2077 0.5020 0.3550 0.053 Uiso 1 1 calc R . . . .
C34 C -0.0684(2) 0.3762(2) 0.36589(9) 0.0339(5) Uani 1 1 d . . . . .
C35 C -0.2228(3) 0.2211(3) 0.28770(12) 0.0585(7) Uani 1 1 d . . . . .
H35A H -0.2761 0.2854 0.2758 0.088 Uiso 1 1 calc GR . . . .
H35B H -0.2825 0.1421 0.2811 0.088 Uiso 1 1 calc GR . . . .
H35C H -0.1401 0.2089 0.2623 0.088 Uiso 1 1 calc GR . . . .
C36 C -0.1752(2) 0.2630(2) 0.35634(10) 0.0404(5) Uani 1 1 d . . . . .
H36 H -0.1273 0.1931 0.3679 0.048 Uiso 1 1 calc R . . . .
C37 C -0.3015(3) 0.2864(3) 0.39742(15) 0.0684(8) Uani 1 1 d . . . . .
H37A H -0.2681 0.3226 0.4404 0.103 Uiso 1 1 calc GR . . . .
H37B H -0.3578 0.2070 0.3956 0.103 Uiso 1 1 calc GR . . . .
H37C H -0.3593 0.3447 0.3827 0.103 Uiso 1 1 calc GR . . . .
C38 C 0.3902(3) 0.4649(3) 0.31168(12) 0.0515(6) Uani 1 1 d . . . . .
H38A H 0.3379 0.4007 0.2795 0.077 Uiso 1 1 calc GR . . . .
H38B H 0.4904 0.4512 0.3108 0.077 Uiso 1 1 calc GR . . . .
H38C H 0.3774 0.5480 0.3040 0.077 Uiso 1 1 calc GR . . . .
C39 C 0.3354(2) 0.4570(2) 0.37533(10) 0.0378(5) Uani 1 1 d . . . . .
H39 H 0.3522 0.3726 0.3827 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4172(3) 0.5561(3) 0.42622(13) 0.0609(7) Uani 1 1 d . . . . .
H40A H 0.4025 0.6398 0.4198 0.091 Uiso 1 1 calc GR . . . .
H40B H 0.5177 0.5436 0.4245 0.091 Uiso 1 1 calc GR . . . .
H40C H 0.3836 0.5484 0.4669 0.091 Uiso 1 1 calc GR . . . .
C41 C -0.0675(3) 0.4504(3) 0.18730(14) 0.0602(7) Uani 1 1 d . . . . .
H41C H -0.0247 0.3787 0.1613 0.072 Uiso 0.48(3) 1 calc R . P A 2
H41D H -0.0354 0.4589 0.2311 0.072 Uiso 0.48(3) 1 calc R . P A 2
H41A H -0.0360 0.4260 0.2256 0.072 Uiso 0.52(3) 1 calc R . P A 1
H41B H -0.0274 0.3945 0.1518 0.072 Uiso 0.52(3) 1 calc R . P A 1
F1_1 F 0.1722(2) 0.2943(2) 0.12581(11) 0.0754(7) Uani 0.914(3) 1 d D . P B 1
F2_1 F 0.1760(2) 0.08503(17) 0.11571(8) 0.0680(6) Uani 0.914(3) 1 d D . P B 1
F3_1 F 0.3218(2) 0.2120(2) 0.18340(11) 0.0843(7) Uani 0.914(3) 1 d D . P B 1
F4_1 F 0.0906(4) 0.2043(4) 0.20152(16) 0.0658(7) Uani 0.914(3) 1 d D . P B 1
B1_1 B 0.1887(3) 0.2006(3) 0.15696(15) 0.0407(7) Uani 0.914(3) 1 d D . P B 1
F1_2 F 0.223(2) 0.3328(16) 0.1644(9) 0.061(3) Uani 0.086(3) 1 d D . P B 2
F2_2 F 0.083(2) 0.186(2) 0.1028(8) 0.078(4) Uani 0.086(3) 1 d D . P B 2
F3_2 F 0.276(2) 0.136(2) 0.1470(11) 0.073(3) Uani 0.086(3) 1 d D . P B 2
F4_2 F 0.091(4) 0.190(4) 0.2045(15) 0.063(4) Uani 0.086(3) 1 d D . P B 2
B1_2 B 0.168(2) 0.2113(19) 0.1558(10) 0.058(4) Uani 0.086(3) 1 d D . P B 2
F1_3 F 0.6697(6) -0.0128(5) 0.43757(19) 0.0935(12) Uani 0.547(3) 1 d D . P C 1
F2_3 F 0.7115(7) -0.0345(9) 0.3382(4) 0.0675(16) Uani 0.547(3) 1 d D . P C 1
F3_3 F 0.6206(6) -0.1951(5) 0.3705(2) 0.0828(14) Uani 0.547(3) 1 d D . P C 1
F4_3 F 0.8452(5) -0.1274(5) 0.4010(3) 0.0612(13) Uani 0.547(3) 1 d D . P C 1
B1_3 B 0.7165(8) -0.0949(7) 0.3862(4) 0.0430(14) Uani 0.547(3) 1 d D . P C 1
F1_4 F 0.8314(10) -0.0867(10) 0.4216(4) 0.062(2) Uani 0.308(3) 1 d D . P D 2
F2_4 F 0.7546(15) -0.0546(12) 0.3333(6) 0.062(2) Uani 0.308(3) 1 d D . P D 2
F3_4 F 0.6019(8) -0.0934(10) 0.4132(5) 0.095(2) Uani 0.308(3) 1 d D . P D 2
F4_4 F 0.7056(10) -0.2474(5) 0.3565(3) 0.0686(16) Uani 0.308(3) 1 d D . P D 2
B1_4 B 0.7190(14) -0.1174(12) 0.3798(6) 0.053(2) Uani 0.308(3) 1 d D . P D 2
F1_5 F 0.7583(19) -0.0266(15) 0.4389(6) 0.071(3) Uani 0.145(2) 1 d D . P E 3
F2_5 F 0.746(4) -0.028(3) 0.3382(13) 0.064(3) Uani 0.145(2) 1 d D . P E 3
F3_5 F 0.5813(14) -0.1454(18) 0.3794(10) 0.062(3) Uani 0.145(2) 1 d D . P E 3
F4_5 F 0.7996(17) -0.1987(17) 0.3665(7) 0.074(3) Uani 0.145(2) 1 d D . P E 3
B1_5 B 0.7194(18) -0.0991(17) 0.3814(9) 0.058(3) Uani 0.145(2) 1 d D . P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl00 C41 1.748(3) . ?
Cl1A C41 1.728(5) . ?
Cl1B C41 1.797(8) . ?
N1 C1 1.275(2) . ?
N1 C4 1.539(2) . ?
N1 C17 1.458(2) . ?
N2 C7 1.273(2) . ?
N2 C10 1.545(2) . ?
N2 C29 1.461(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.482(3) . ?
C2 C3 1.552(3) . ?
C2 C15 1.541(3) . ?
C2 C16 1.545(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(3) . ?
C4 C5 1.524(3) . ?
C4 C6 1.519(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.486(3) . ?
C8 C9 1.549(3) . ?
C8 C13 1.539(3) . ?
C8 C14 1.543(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.536(3) . ?
C10 C11 1.520(3) . ?
C10 C12 1.521(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.399(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.386(3) . ?
C18 C27 1.516(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C22 C24 1.518(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.528(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.531(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.532(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.530(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.396(3) . ?
C29 C34 1.402(3) . ?
C30 C31 1.394(3) . ?
C30 C39 1.520(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(3) . ?
C34 C36 1.516(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.532(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.530(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.530(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.531(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
F1_1 B1_1 1.375(3) . ?
F2_1 B1_1 1.385(4) . ?
F3_1 B1_1 1.370(4) . ?
F4_1 B1_1 1.371(4) . ?
F1_2 B1_2 1.365(14) . ?
F2_2 B1_2 1.369(14) . ?
F3_2 B1_2 1.362(14) . ?
F4_2 B1_2 1.367(14) . ?
F1_3 B1_3 1.394(8) . ?
F2_3 B1_3 1.369(8) . ?
F3_3 B1_3 1.351(8) . ?
F4_3 B1_3 1.359(8) . ?
F1_4 B1_4 1.370(12) . ?
F2_4 B1_4 1.391(12) . ?
F3_4 B1_4 1.365(12) . ?
F4_4 B1_4 1.402(12) . ?
F1_5 B1_5 1.367(13) . ?
F2_5 B1_5 1.376(13) . ?
F3_5 B1_5 1.370(13) . ?
F4_5 B1_5 1.370(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 112.89(15) . . ?
C1 N1 C17 123.62(16) . . ?
C17 N1 C4 123.49(14) . . ?
C7 N2 C10 112.72(16) . . ?
C7 N2 C29 122.71(16) . . ?
C29 N2 C10 124.57(15) . . ?
N1 C1 H1 122.6 . . ?
N1 C1 C2 114.76(17) . . ?
C2 C1 H1 122.6 . . ?
C1 C2 C3 101.97(15) . . ?
C1 C2 C15 109.31(15) . . ?
C1 C2 C16 108.75(16) . . ?
C15 C2 C3 113.52(16) . . ?
C15 C2 C16 109.27(15) . . ?
C16 C2 C3 113.66(16) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.54(15) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
N1 C4 C3 100.74(14) . . ?
C5 C4 N1 108.70(16) . . ?
C5 C4 C3 113.30(17) . . ?
C6 C4 N1 110.52(16) . . ?
C6 C4 C3 113.49(17) . . ?
C6 C4 C5 109.69(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 122.7 . . ?
N2 C7 C8 114.59(17) . . ?
C8 C7 H7 122.7 . . ?
C7 C8 C9 101.53(15) . . ?
C7 C8 C13 110.56(16) . . ?
C7 C8 C14 110.45(16) . . ?
C13 C8 C9 112.74(16) . . ?
C13 C8 C14 108.74(15) . . ?
C14 C8 C9 112.67(16) . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 C8 107.62(16) . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C9 C10 N2 100.20(14) . . ?
C11 C10 N2 108.49(16) . . ?
C11 C10 C9 114.06(18) . . ?
C11 C10 C12 109.81(18) . . ?
C12 C10 N2 111.21(16) . . ?
C12 C10 C9 112.67(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C8 C13 H13A 109.1 . . ?
C8 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C13 C8 112.51(16) . . ?
C15 C13 H13A 109.1 . . ?
C15 C13 H13B 109.1 . . ?
C8 C14 H14A 108.8 . . ?
C8 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C14 C8 113.63(16) . . ?
C16 C14 H14A 108.8 . . ?
C16 C14 H14B 108.8 . . ?
C2 C15 H15A 109.2 . . ?
C2 C15 H15B 109.2 . . ?
C13 C15 C2 112.08(15) . . ?
C13 C15 H15A 109.2 . . ?
C13 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C2 C16 H16A 109.3 . . ?
C2 C16 H16B 109.3 . . ?
C14 C16 C2 111.72(16) . . ?
C14 C16 H16A 109.3 . . ?
C14 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 N1 117.59(16) . . ?
C18 C17 C22 123.58(18) . . ?
C22 C17 N1 118.82(17) . . ?
C17 C18 C27 123.54(18) . . ?
C19 C18 C17 116.44(19) . . ?
C19 C18 C27 119.81(19) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C24 123.57(18) . . ?
C21 C22 C17 116.2(2) . . ?
C21 C22 C24 119.92(19) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C22 C24 C23 109.4(2) . . ?
C22 C24 H24 107.8 . . ?
C22 C24 C25 112.7(2) . . ?
C23 C24 H24 107.8 . . ?
C23 C24 C25 111.1(2) . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C18 C27 C26 109.54(19) . . ?
C18 C27 H27 107.9 . . ?
C18 C27 C28 112.50(19) . . ?
C26 C27 H27 107.9 . . ?
C28 C27 C26 110.92(19) . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 119.12(17) . . ?
C30 C29 C34 123.78(19) . . ?
C34 C29 N2 117.02(17) . . ?
C29 C30 C39 124.35(18) . . ?
C31 C30 C29 116.5(2) . . ?
C31 C30 C39 119.0(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C36 123.18(19) . . ?
C33 C34 C29 116.4(2) . . ?
C33 C34 C36 120.2(2) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C34 C36 C35 110.11(18) . . ?
C34 C36 H36 107.6 . . ?
C34 C36 C37 112.6(2) . . ?
C35 C36 H36 107.6 . . ?
C37 C36 C35 111.0(2) . . ?
C37 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C30 C39 C38 109.58(18) . . ?
C30 C39 H39 108.0 . . ?
C30 C39 C40 112.94(19) . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C40 110.1(2) . . ?
C40 C39 H39 108.0 . . ?
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 . . ?
Cl00 C41 Cl1B 106.5(3) . . ?
Cl00 C41 H41C 110.4 . . ?
Cl00 C41 H41D 110.4 . . ?
Cl00 C41 H41A 108.8 . . ?
Cl00 C41 H41B 108.8 . . ?
Cl1A C41 Cl00 113.7(2) . . ?
Cl1A C41 H41A 108.8 . . ?
Cl1A C41 H41B 108.8 . . ?
Cl1B C41 H41C 110.4 . . ?
Cl1B C41 H41D 110.4 . . ?
H41C C41 H41D 108.6 . . ?
H41A C41 H41B 107.7 . . ?
F1_1 B1_1 F2_1 110.1(3) . . ?
F3_1 B1_1 F1_1 110.7(3) . . ?
F3_1 B1_1 F2_1 105.3(2) . . ?
F3_1 B1_1 F4_1 110.3(3) . . ?
F4_1 B1_1 F1_1 109.8(3) . . ?
F4_1 B1_1 F2_1 110.5(3) . . ?
F1_2 B1_2 F2_2 107.0(16) . . ?
F1_2 B1_2 F4_2 113(2) . . ?
F3_2 B1_2 F1_2 108.3(16) . . ?
F3_2 B1_2 F2_2 108.8(17) . . ?
F3_2 B1_2 F4_2 110(2) . . ?
F4_2 B1_2 F2_2 110(2) . . ?
F2_3 B1_3 F1_3 105.9(7) . . ?
F3_3 B1_3 F1_3 108.1(6) . . ?
F3_3 B1_3 F2_3 105.8(7) . . ?
F3_3 B1_3 F4_3 112.2(7) . . ?
F4_3 B1_3 F1_3 108.6(6) . . ?
F4_3 B1_3 F2_3 115.8(6) . . ?
F1_4 B1_4 F2_4 104.1(11) . . ?
F1_4 B1_4 F4_4 109.0(11) . . ?
F2_4 B1_4 F4_4 110.9(10) . . ?
F3_4 B1_4 F1_4 106.2(11) . . ?
F3_4 B1_4 F2_4 121.3(12) . . ?
F3_4 B1_4 F4_4 104.8(10) . . ?
F1_5 B1_5 F2_5 108.2(18) . . ?
F1_5 B1_5 F3_5 110.7(15) . . ?
F1_5 B1_5 F4_5 111.2(15) . . ?
F3_5 B1_5 F2_5 112.5(18) . . ?
F3_5 B1_5 F4_5 107.9(14) . . ?
F4_5 B1_5 F2_5 106.2(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 24.6 0.0 ?
2 0.000 0.500 0.500 7.3 0.0 ?
3 0.341 0.823 0.457 27.4 3.5 ?
4 0.659 0.177 0.543 27.4 3.5 ?

_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_mo_20210814_newmecnactivation_
_database_code_depnum_ccdc_archive 'CCDC 2131015'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-09-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bmpuerta@ucalgary.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H61 N3'
_chemical_formula_sum            'C40 H61 N3'
_chemical_formula_weight         583.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9563(10)
_cell_length_b                   16.8762(17)
_cell_length_c                   22.908(2)
_cell_angle_alpha                108.7680(10)
_cell_angle_beta                 96.6350(10)
_cell_angle_gamma                99.3050(10)
_cell_volume                     3538.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0704 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.9611.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.2040
0.00 1.00 1.00 0.1800
0.00 0.00 -1.00 0.1360
0.00 0.00 1.00 0.1280
0.00 1.00 -1.00 0.1510
0.00 -1.00 1.00 0.1860
-1.00 -1.00 0.00 0.2350
1.00 1.00 0.00 0.1920
-1.00 -1.00 1.00 0.2110
1.00 1.00 -1.00 0.1740
-1.00 1.00 -1.00 0.1010
1.00 -1.00 1.00 0.0790
-1.00 1.00 0.00 0.0710
1.00 -1.00 0.00 0.0560
-1.00 1.00 1.00 0.0670
1.00 -1.00 -1.00 0.0770

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         0.954
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9770
_reflns_number_total             16272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         16272
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+3.2806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2041
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C7B \\sim N2-C7A \\sim N1-C1A \\sim N1-C1B
 with sigma of 0.02
 N3-C1A \\sim N3-C1B \\sim N3-C7B \\sim N3-C7A
 with sigma of 0.02
 C4-C3A \\sim C4-C3B
 with sigma of 0.02
 C3A-C2 \\sim C3B-C2
 with sigma of 0.02
 N2-C10A \\sim N2-C10B
 with sigma of 0.02
 C9-C10A \\sim C9-C10B
 with sigma of 0.02
 C11B-C10B \\sim C11A-C10A \\sim C12B-C10B \\sim C12A-C10A
 with sigma of 0.02
 C32B-C31B \\sim C32A-C31A \\sim C33B-C32B \\sim C33A-C32A
 with sigma of 0.02
 C32B-C30 \\sim C32A-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7A \\sim C7B \\sim C1A \\sim C1B: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C3A \\sim C3B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C12A \\sim C12B \\sim C11B \\sim C11A \\sim C10B \\sim C10A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C32B \\sim C32A \\sim C33A \\sim C33B \\sim C31A \\sim C31B: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C1B)=Sof(H1B)=1-FVAR(1)
 Sof(C1A)=Sof(H1A)=FVAR(1)
 Sof(C7B)=Sof(H7B)=1-FVAR(2)
 Sof(C7A)=Sof(H7A)=FVAR(2)
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=1-FVAR(3)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=FVAR(3)
 Sof(H9BC)=Sof(H9BD)=Sof(C10B)=Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(4)
 Sof(H9AA)=Sof(H9AB)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C10A)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(4)
 Sof(C32B)=Sof(H32B)=Sof(C31B)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33B)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(5)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=FVAR(5)
5.a Riding coordinates:
 N6(H6)
5.b Ternary CH refined with riding coordinates:
 C47(H47), C41(H41), C75(H75), C23(H23), C63(H63), C20(H20), C72(H72),
 C60(H60), C35(H35), C32B(H32B), C7B(H7B), C1B(H1B), C1A(H1A), C7A(H7A),
 C32A(H32A)
5.c Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C78(H78A,H78B), C43(H43A,H43B), C79(H79A,H79B), C77(H77A,
 H77B), C49(H49A,H49B), C37(H37A,H37B), C9(H9BC,H9BD), C9(H9AA,H9AB), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C3B(H3BA,H3BB), C3A(H3AA,H3AB)
5.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C67(H67), C68(H68), C69(H69), C17(H17), C15(H15), C57(H57), C16(H16),
 C27(H27), C29(H29), C28(H28), C56(H56), C55(H55)
5.e Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C74(H74A,H74B,H74C), C52(H52A,H52B,
 H52C), C51(H51A,H51B,H51C), C73(H73A,H73B,H73C), C76(H76A,H76B,H76C), C64(H64A,
 H64B,H64C), C59(H59A,H59B,H59C), C71(H71A,H71B,H71C), C24(H24A,H24B,H24C),
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C61(H61A,H61B,H61C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C62(H62A,H62B,H62C),
 C31B(H31A,H31B,H31C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C33B(H33A,H33B,H33C),
 C11B(H11A,H11B,H11C), C12B(H12A,H12B,H12C), C12A(H12D,H12E,H12F), C11A(H11D,
 H11E,H11F), C31A(H31D,H31E,H31F), C33A(H33D,H33E,H33F)
;
_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
N4 N 0.75698(19) 0.49529(12) 0.14822(9) 0.0229(4) Uani 1 1 d . . . . .
N5 N 0.8361(2) 0.59582(12) 0.37229(9) 0.0230(4) Uani 1 1 d . . . . .
N6 N 0.7953(2) 0.54426(13) 0.26064(9) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.879683 0.539504 0.259142 0.030 Uiso 1 1 d R U . . .
N1 N 0.3991(2) -0.06000(13) 0.14340(10) 0.0328(5) Uani 1 1 d D . . . .
N3 N 0.3945(3) 0.01491(14) 0.25040(11) 0.0446(7) Uani 1 1 d D . . . .
H3 H 0.414881 0.064594 0.245144 0.053 Uiso 1 1 calc R U . A 2
N2 N 0.3754(3) 0.08678(14) 0.35685(11) 0.0416(6) Uani 1 1 d D . . . .
C65 C 0.9676(2) 0.57198(15) 0.37913(10) 0.0225(5) Uani 1 1 d . . . . .
C53 C 0.8889(2) 0.51827(15) 0.13137(11) 0.0240(5) Uani 1 1 d . . . . .
C47 C 0.7797(2) 0.61086(15) 0.31637(11) 0.0228(5) Uani 1 1 d . . . . .
H47 H 0.830663 0.667350 0.316983 0.027 Uiso 1 1 calc R U . . .
C41 C 0.7239(2) 0.55256(14) 0.20420(10) 0.0218(5) Uani 1 1 d . . . . .
H41 H 0.753774 0.612757 0.205640 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5630(2) 0.53100(15) 0.19664(11) 0.0250(5) Uani 1 1 d . . . . .
C66 C 0.9695(3) 0.49128(15) 0.38478(11) 0.0261(5) Uani 1 1 d . . . . .
C48 C 0.6298(2) 0.61726(15) 0.32523(11) 0.0255(5) Uani 1 1 d . . . . .
C25 C 0.2529(3) 0.12017(15) 0.35114(11) 0.0291(6) Uani 1 1 d . . . . .
C13 C 0.3613(3) 0.00435(15) 0.12010(11) 0.0277(5) Uani 1 1 d . . . . .
C44 C 0.6331(2) 0.43955(15) 0.10176(11) 0.0267(5) Uani 1 1 d . . . . .
C58 C 0.9896(3) 0.46994(16) 0.13653(11) 0.0283(5) Uani 1 1 d . . . . .
C18 C 0.4675(3) 0.06531(15) 0.11337(11) 0.0271(5) Uani 1 1 d . . . . .
C50 C 0.7835(3) 0.64725(16) 0.42756(11) 0.0294(6) Uani 1 1 d . . . . .
C70 C 1.0928(3) 0.62471(16) 0.37916(11) 0.0278(5) Uani 1 1 d . . . . .
C80 C 0.5363(3) 0.52864(17) 0.30645(12) 0.0304(6) Uani 1 1 d . . . . .
H80A H 0.445295 0.535224 0.318552 0.036 Uiso 1 1 calc R U . . .
H80B H 0.577514 0.495949 0.330083 0.036 Uiso 1 1 calc R U . . .
C78 C 0.5658(3) 0.66733(16) 0.28801(12) 0.0310(6) Uani 1 1 d . . . . .
H78A H 0.637062 0.717033 0.290331 0.037 Uiso 1 1 calc R U . . .
H78B H 0.490080 0.689717 0.307961 0.037 Uiso 1 1 calc R U . . .
C75 C 0.8383(3) 0.42626(16) 0.37759(12) 0.0304(6) Uani 1 1 d . . . . .
H75 H 0.759404 0.456350 0.379590 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5165(3) 0.48343(17) 0.12581(12) 0.0306(6) Uani 1 1 d . . . . .
H43A H 0.499486 0.524246 0.104390 0.037 Uiso 1 1 calc R U . . .
H43B H 0.429940 0.440251 0.117474 0.037 Uiso 1 1 calc R U . . .
C79 C 0.5138(3) 0.47683(17) 0.23564(12) 0.0308(6) Uani 1 1 d . . . . .
H79A H 0.563943 0.429500 0.229303 0.037 Uiso 1 1 calc R U . . .
H79B H 0.414002 0.451106 0.220287 0.037 Uiso 1 1 calc R U . . .
C77 C 0.5079(3) 0.61372(17) 0.21856(12) 0.0321(6) Uani 1 1 d . . . . .
H77A H 0.405697 0.598827 0.212396 0.038 Uiso 1 1 calc R U . . .
H77B H 0.533204 0.648550 0.192441 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2546(3) 0.19317(15) 0.33379(12) 0.0315(6) Uani 1 1 d . . . . .
C14 C 0.2216(3) 0.01024(16) 0.10724(12) 0.0315(6) Uani 1 1 d . . . . .
C23 C 0.6207(3) 0.06928(16) 0.13213(12) 0.0317(6) Uani 1 1 d . . . . .
H23 H 0.629806 0.016565 0.141922 0.038 Uiso 1 1 calc R U . . .
C54 C 0.9199(3) 0.58893(16) 0.11138(12) 0.0304(6) Uani 1 1 d . . . . .
C67 C 1.0972(3) 0.46870(17) 0.39496(12) 0.0325(6) Uani 1 1 d . . . . .
H67 H 1.099435 0.415191 0.400017 0.039 Uiso 1 1 calc R U . . .
C68 C 1.2194(3) 0.52226(18) 0.39780(12) 0.0358(6) Uani 1 1 d . . . . .
H68 H 1.305134 0.506369 0.405717 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9682(3) 0.39598(17) 0.16093(13) 0.0332(6) Uani 1 1 d . . . . .
H63 H 0.872703 0.388811 0.170766 0.040 Uiso 1 1 calc R U . . .
C69 C 1.2169(3) 0.59848(18) 0.38915(13) 0.0353(6) Uani 1 1 d . . . . .
H69 H 1.301521 0.634459 0.389954 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4313(3) 0.12859(16) 0.09154(12) 0.0351(6) Uani 1 1 d . . . . .
H17 H 0.502176 0.169454 0.086341 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1921(3) 0.07503(18) 0.08576(13) 0.0385(7) Uani 1 1 d . . . . .
H15 H 0.098492 0.079183 0.076711 0.046 Uiso 1 1 calc R U . . .
C49 C 0.6536(3) 0.66725(18) 0.39602(12) 0.0340(6) Uani 1 1 d . . . . .
H49A H 0.572156 0.650037 0.413636 0.041 Uiso 1 1 calc R U . . .
H49B H 0.667337 0.729453 0.403790 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6098(3) 0.34774(16) 0.10289(13) 0.0351(6) Uani 1 1 d . . . . .
H46A H 0.608015 0.349323 0.145928 0.053 Uiso 1 1 calc R U . . .
H46B H 0.685056 0.320951 0.087358 0.053 Uiso 1 1 calc R U . . .
H46C H 0.521377 0.314441 0.076089 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6425(3) 0.43521(18) 0.03505(12) 0.0364(6) Uani 1 1 d . . . . .
H45A H 0.558842 0.397418 0.006573 0.055 Uiso 1 1 calc R U . . .
H45B H 0.723747 0.412698 0.022882 0.055 Uiso 1 1 calc R U . . .
H45C H 0.650812 0.492718 0.032689 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1268(3) 0.07701(17) 0.35979(12) 0.0344(6) Uani 1 1 d D . . . .
C20 C 0.1008(3) -0.04789(19) 0.11776(13) 0.0391(7) Uani 1 1 d . . . . .
H20 H 0.137443 -0.093356 0.129729 0.047 Uiso 1 1 calc R U . . .
C72 C 1.1006(3) 0.70720(16) 0.36495(13) 0.0335(6) Uani 1 1 d . . . . .
H72 H 1.007749 0.722471 0.366210 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8200(3) 0.64731(17) 0.10681(13) 0.0346(6) Uani 1 1 d . . . . .
H60 H 0.728571 0.621379 0.114065 0.041 Uiso 1 1 calc R U . . .
C57 C 1.1175(3) 0.49235(19) 0.12053(14) 0.0396(7) Uani 1 1 d . . . . .
H57 H 1.185389 0.459482 0.123370 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2950(3) 0.13316(18) 0.07734(13) 0.0403(7) Uani 1 1 d . . . . .
H16 H 0.272393 0.176128 0.061852 0.048 Uiso 1 1 calc R U . . .
C74 C 0.8108(3) 0.35465(17) 0.31324(13) 0.0389(7) Uani 1 1 d . . . . .
H74A H 0.888687 0.325634 0.309360 0.058 Uiso 1 1 calc R U . . .
H74B H 0.800157 0.379368 0.280114 0.058 Uiso 1 1 calc R U . . .
H74C H 0.725841 0.313271 0.309202 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1322(3) 0.22263(17) 0.32793(14) 0.0405(7) Uani 1 1 d . . . . .
H27 H 0.133153 0.272114 0.316592 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4133(3) -0.14524(16) 0.10201(15) 0.0419(7) Uani 1 1 d D . . . .
C35 C 0.3825(3) 0.24020(16) 0.31943(14) 0.0388(7) Uani 1 1 d . . . . .
H35 H 0.460020 0.211216 0.325908 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0085(3) 0.10968(18) 0.35337(15) 0.0447(7) Uani 1 1 d . . . . .
H29 H -0.075942 0.081177 0.359708 0.054 Uiso 1 1 calc R U . . .
C52 C 0.7477(4) 0.5960(2) 0.46961(13) 0.0468(8) Uani 1 1 d . . . . .
H52A H 0.674412 0.545637 0.446058 0.070 Uiso 1 1 calc R U . . .
H52B H 0.715722 0.631869 0.505960 0.070 Uiso 1 1 calc R U . . .
H52C H 0.830041 0.577642 0.483868 0.070 Uiso 1 1 calc R U . . .
C28 C 0.0109(3) 0.18236(18) 0.33805(15) 0.0445(7) Uani 1 1 d . . . . .
H28 H -0.070629 0.204252 0.334541 0.053 Uiso 1 1 calc R U . . .
C56 C 1.1480(3) 0.5607(2) 0.10079(15) 0.0488(8) Uani 1 1 d . . . . .
H56 H 1.235955 0.575130 0.090261 0.059 Uiso 1 1 calc R U . . .
C55 C 1.0494(3) 0.60840(19) 0.09639(14) 0.0424(7) Uani 1 1 d . . . . .
H55 H 1.070722 0.655749 0.082748 0.051 Uiso 1 1 calc R U . . .
C51 C 0.8862(3) 0.72971(19) 0.46838(14) 0.0476(8) Uani 1 1 d . . . . .
H51A H 0.973410 0.715830 0.482274 0.071 Uiso 1 1 calc R U . . .
H51B H 0.847766 0.758729 0.505008 0.071 Uiso 1 1 calc R U . . .
H51C H 0.903159 0.767416 0.444024 0.071 Uiso 1 1 calc R U . . .
C73 C 1.1302(3) 0.69237(19) 0.29847(14) 0.0419(7) Uani 1 1 d . . . . .
H73A H 1.220177 0.676287 0.295663 0.063 Uiso 1 1 calc R U . . .
H73B H 1.131736 0.745075 0.288936 0.063 Uiso 1 1 calc R U . . .
H73C H 1.057745 0.646286 0.268325 0.063 Uiso 1 1 calc R U . . .
C76 C 0.8423(3) 0.38777(19) 0.42976(14) 0.0434(7) Uani 1 1 d . . . . .
H76A H 0.750717 0.353398 0.426722 0.065 Uiso 1 1 calc R U . . .
H76B H 0.868094 0.433979 0.470632 0.065 Uiso 1 1 calc R U . . .
H76C H 0.910464 0.351336 0.425300 0.065 Uiso 1 1 calc R U . . .
C32B C 0.090(3) -0.0142(10) 0.3628(11) 0.036(4) Uani 0.29(2) 1 d D U P B 2
H32B H 0.179738 -0.028989 0.374872 0.043 Uiso 0.29(2) 1 calc R U P B 2
C64 C 1.0702(3) 0.4154(2) 0.22157(15) 0.0498(8) Uani 1 1 d . . . . .
H64A H 1.165007 0.423306 0.213367 0.075 Uiso 1 1 calc R U . . .
H64B H 1.052472 0.367572 0.237020 0.075 Uiso 1 1 calc R U . . .
H64C H 1.058442 0.467796 0.253158 0.075 Uiso 1 1 calc R U . . .
C59 C 0.8710(3) 0.73621(18) 0.15751(15) 0.0467(8) Uani 1 1 d . . . . .
H59A H 0.958869 0.763885 0.150338 0.070 Uiso 1 1 calc R U . . .
H59B H 0.884681 0.730313 0.198849 0.070 Uiso 1 1 calc R U . . .
H59C H 0.802187 0.771206 0.155729 0.070 Uiso 1 1 calc R U . . .
C71 C 1.2072(3) 0.78245(19) 0.41301(15) 0.0473(8) Uani 1 1 d . . . . .
H71A H 1.189476 0.788588 0.455286 0.071 Uiso 1 1 calc R U . . .
H71B H 1.199914 0.835168 0.404672 0.071 Uiso 1 1 calc R U . . .
H71C H 1.300390 0.771737 0.409836 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7013(3) 0.0715(2) 0.07950(15) 0.0484(8) Uani 1 1 d . . . . .
H24A H 0.700682 0.125097 0.071539 0.073 Uiso 1 1 calc R U . . .
H24B H 0.657912 0.022905 0.041310 0.073 Uiso 1 1 calc R U . . .
H24C H 0.796992 0.067781 0.091949 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6839(4) 0.14675(19) 0.19107(14) 0.0486(8) Uani 1 1 d . . . . .
H22A H 0.781618 0.146983 0.203326 0.073 Uiso 1 1 calc R U . . .
H22B H 0.634396 0.143660 0.225108 0.073 Uiso 1 1 calc R U . . .
H22C H 0.676276 0.199354 0.182608 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5039(4) -0.0226(2) 0.33874(15) 0.0539(9) Uani 1 1 d . . . . .
C21 C -0.0103(3) -0.0923(2) 0.05888(15) 0.0538(8) Uani 1 1 d . . . . .
H21A H -0.050825 -0.049294 0.047065 0.081 Uiso 1 1 calc R U . . .
H21B H -0.082707 -0.131797 0.067310 0.081 Uiso 1 1 calc R U . . .
H21C H 0.031611 -0.124428 0.024543 0.081 Uiso 1 1 calc R U . . .
C61 C 0.7976(4) 0.6566(2) 0.04186(15) 0.0508(8) Uani 1 1 d . . . . .
H61A H 0.725166 0.689021 0.039531 0.076 Uiso 1 1 calc R U . . .
H61B H 0.769395 0.599644 0.009357 0.076 Uiso 1 1 calc R U . . .
H61C H 0.883977 0.686929 0.035378 0.076 Uiso 1 1 calc R U . . .
C19 C 0.0362(3) 0.0018(2) 0.17196(15) 0.0534(9) Uani 1 1 d . . . . .
H19A H 0.107033 0.027950 0.209968 0.080 Uiso 1 1 calc R U . . .
H19B H -0.038480 -0.037506 0.179247 0.080 Uiso 1 1 calc R U . . .
H19C H -0.001281 0.046633 0.161352 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4248(4) 0.33304(18) 0.36328(17) 0.0550(9) Uani 1 1 d . . . . .
H34A H 0.352573 0.363730 0.356146 0.082 Uiso 1 1 calc R U . . .
H34B H 0.511926 0.360088 0.355085 0.082 Uiso 1 1 calc R U . . .
H34C H 0.437263 0.335053 0.406838 0.082 Uiso 1 1 calc R U . . .
C2 C 0.4653(4) -0.1265(2) 0.21299(17) 0.0614(11) Uani 1 1 d D . . . .
C37 C 0.4041(4) -0.1684(3) 0.25512(15) 0.0614(10) Uani 1 1 d . . . . .
H37A H 0.433269 -0.223609 0.247794 0.074 Uiso 1 1 calc R U . . .
H37B H 0.302062 -0.181220 0.243124 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5280(4) 0.0310(2) 0.40913(16) 0.0573(9) Uani 1 1 d D . . . .
H9BC H 0.628090 0.056398 0.423473 0.069 Uiso 0.347(6) 1 calc R U P C 2
H9BD H 0.502363 -0.008023 0.432262 0.069 Uiso 0.347(6) 1 calc R U P C 2
H9AA H 0.469717 0.001671 0.431417 0.069 Uiso 0.653(6) 1 calc R U P C 1
H9AB H 0.626302 0.041117 0.428497 0.069 Uiso 0.653(6) 1 calc R U P C 1
C36 C 0.3608(4) 0.2358(2) 0.25104(16) 0.0614(9) Uani 1 1 d . . . . .
H36A H 0.340218 0.175851 0.223230 0.092 Uiso 1 1 calc R U . . .
H36B H 0.444994 0.266465 0.243009 0.092 Uiso 1 1 calc R U . . .
H36C H 0.283330 0.262406 0.243145 0.092 Uiso 1 1 calc R U . . .
C62 C 0.9788(4) 0.3119(2) 0.11183(17) 0.0561(9) Uani 1 1 d . . . . .
H62A H 0.915263 0.301522 0.072899 0.084 Uiso 1 1 calc R U . . .
H62B H 0.954262 0.264672 0.127386 0.084 Uiso 1 1 calc R U . . .
H62C H 1.073779 0.315467 0.103764 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4436(4) -0.1156(3) 0.32582(15) 0.0576(9) Uani 1 1 d . . . . .
H38A H 0.360126 -0.120030 0.345244 0.069 Uiso 1 1 calc R U . . .
H38B H 0.511726 -0.140230 0.345608 0.069 Uiso 1 1 calc R U . . .
C31B C 0.020(3) -0.0842(17) 0.2993(13) 0.056(5) Uani 0.29(2) 1 d D U P B 2
H31A H -0.006172 -0.139176 0.305430 0.083 Uiso 0.29(2) 1 calc R U P B 2
H31B H 0.084481 -0.089159 0.269791 0.083 Uiso 0.29(2) 1 calc R U P B 2
H31C H -0.063147 -0.068773 0.282474 0.083 Uiso 0.29(2) 1 calc R U P B 2
C10B C 0.4435(12) 0.1072(6) 0.4277(5) 0.042(3) Uani 0.347(6) 1 d D U P C 2
C7B C 0.3818(5) 0.0080(3) 0.30673(17) 0.0242(12) Uani 0.681(10) 1 d D U P C 2
H7B H 0.294459 -0.034689 0.300714 0.029 Uiso 0.681(10) 1 calc R U P C 2
C1B C 0.3714(5) -0.0675(2) 0.19850(16) 0.0220(11) Uani 0.654(8) 1 d D U P C 2
H1B H 0.272528 -0.097274 0.191738 0.026 Uiso 0.654(8) 1 calc R U P C 2
C39 C 0.6151(5) -0.0852(2) 0.2433(2) 0.0827(16) Uani 1 1 d . . . . .
H39A H 0.657221 -0.056079 0.216527 0.099 Uiso 1 1 calc R U . . .
H39B H 0.665232 -0.130942 0.244392 0.099 Uiso 1 1 calc R U . . .
C40 C 0.6370(4) -0.0195(2) 0.3107(2) 0.0666(11) Uani 1 1 d . . . . .
H40A H 0.710224 -0.031298 0.337772 0.080 Uiso 1 1 calc R U . . .
H40B H 0.668834 0.038838 0.309894 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5208(5) -0.1398(2) 0.06115(17) 0.0801(14) Uani 1 1 d . . . . .
H6A H 0.498102 -0.104860 0.036026 0.120 Uiso 1 1 calc R U . . .
H6B H 0.521894 -0.197444 0.033270 0.120 Uiso 1 1 calc R U . . .
H6C H 0.612074 -0.113455 0.087656 0.120 Uiso 1 1 calc R U . . .
C3B C 0.4365(7) -0.1952(3) 0.14407(19) 0.0360(14) Uani 0.712(11) 1 d D U P C 2
H3BA H 0.516805 -0.222235 0.136003 0.043 Uiso 0.712(11) 1 calc R U P C 2
H3BB H 0.353761 -0.240367 0.137864 0.043 Uiso 0.712(11) 1 calc R U P C 2
C5 C 0.2808(4) -0.1953(2) 0.0506(2) 0.0795(13) Uani 1 1 d . . . . .
H5A H 0.204640 -0.211610 0.070809 0.119 Uiso 1 1 calc R U . . .
H5B H 0.301021 -0.246904 0.021351 0.119 Uiso 1 1 calc R U . . .
H5C H 0.254330 -0.158547 0.027693 0.119 Uiso 1 1 calc R U . . .
C33B C 0.004(3) -0.0205(16) 0.4137(11) 0.051(4) Uani 0.29(2) 1 d D U P B 2
H33A H -0.092742 -0.021287 0.399046 0.077 Uiso 0.29(2) 1 calc R U P B 2
H33B H 0.040570 0.029122 0.452148 0.077 Uiso 0.29(2) 1 calc R U P B 2
H33C H 0.009994 -0.073141 0.422354 0.077 Uiso 0.29(2) 1 calc R U P B 2
C11B C 0.3540(12) 0.0930(8) 0.4767(4) 0.058(3) Uani 0.347(6) 1 d D U P C 2
H11A H 0.283311 0.127626 0.479577 0.087 Uiso 0.347(6) 1 calc R U P C 2
H11B H 0.413516 0.110117 0.517758 0.087 Uiso 0.347(6) 1 calc R U P C 2
H11C H 0.309087 0.032343 0.463435 0.087 Uiso 0.347(6) 1 calc R U P C 2
C12B C 0.5068(13) 0.2037(6) 0.4547(5) 0.068(4) Uani 0.347(6) 1 d D U P C 2
H12A H 0.579619 0.217057 0.431915 0.102 Uiso 0.347(6) 1 calc R U P C 2
H12B H 0.546455 0.219912 0.499185 0.102 Uiso 0.347(6) 1 calc R U P C 2
H12C H 0.434668 0.235653 0.450327 0.102 Uiso 0.347(6) 1 calc R U P C 2
C1A C 0.4620(10) -0.0255(5) 0.2132(3) 0.030(2) Uani 0.346(8) 1 d D U P C 1
H1A H 0.558261 0.008419 0.220378 0.035 Uiso 0.346(8) 1 calc R U P C 1
C7A C 0.4520(10) 0.0535(6) 0.3190(3) 0.026(2) Uani 0.319(10) 1 d D U P C 1
H7A H 0.535714 0.098792 0.324684 0.031 Uiso 0.319(10) 1 calc R U P C 1
C3A C 0.5204(14) -0.1575(8) 0.1576(4) 0.034(3) Uani 0.288(11) 1 d D U P C 1
H3AA H 0.524104 -0.218609 0.147945 0.040 Uiso 0.288(11) 1 calc R U P C 1
H3AB H 0.614865 -0.124213 0.162175 0.040 Uiso 0.288(11) 1 calc R U P C 1
C12A C 0.6129(5) 0.1773(3) 0.4115(2) 0.0453(14) Uani 0.653(6) 1 d D U P C 1
H12D H 0.645258 0.157560 0.371535 0.068 Uiso 0.653(6) 1 calc R U P C 1
H12E H 0.686657 0.183338 0.445856 0.068 Uiso 0.653(6) 1 calc R U P C 1
H12F H 0.587759 0.232849 0.417394 0.068 Uiso 0.653(6) 1 calc R U P C 1
C10A C 0.4880(6) 0.1131(4) 0.4111(3) 0.0349(14) Uani 0.653(6) 1 d D U P C 1
C11A C 0.4275(6) 0.1483(3) 0.4701(2) 0.0442(14) Uani 0.653(6) 1 d D U P C 1
H11D H 0.396830 0.200733 0.470428 0.066 Uiso 0.653(6) 1 calc R U P C 1
H11E H 0.498396 0.161149 0.507176 0.066 Uiso 0.653(6) 1 calc R U P C 1
H11F H 0.348575 0.105599 0.470505 0.066 Uiso 0.653(6) 1 calc R U P C 1
C31A C 0.0282(11) -0.0790(6) 0.3239(5) 0.044(2) Uani 0.71(2) 1 d D U P B 1
H31D H 0.024258 -0.131209 0.334321 0.065 Uiso 0.71(2) 1 calc R U P B 1
H31E H 0.066707 -0.086227 0.285445 0.065 Uiso 0.71(2) 1 calc R U P B 1
H31F H -0.065224 -0.068316 0.317406 0.065 Uiso 0.71(2) 1 calc R U P B 1
C32A C 0.1208(11) -0.0027(5) 0.3779(5) 0.037(2) Uani 0.71(2) 1 d D U P B 1
H32A H 0.216213 -0.013829 0.383827 0.044 Uiso 0.71(2) 1 calc R U P B 1
C33A C 0.0633(13) 0.0077(6) 0.4389(5) 0.054(2) Uani 0.71(2) 1 d D U P B 1
H33D H -0.030268 0.018547 0.433431 0.082 Uiso 0.71(2) 1 calc R U P B 1
H33E H 0.123290 0.056018 0.473158 0.082 Uiso 0.71(2) 1 calc R U P B 1
H33F H 0.060380 -0.044776 0.448800 0.082 Uiso 0.71(2) 1 calc R U P B 1


_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
N4 C53 1.439(3) . ?
N4 C41 1.446(3) . ?
N4 C44 1.489(3) . ?
N5 C65 1.437(3) . ?
N5 C47 1.453(3) . ?
N5 C50 1.491(3) . ?
N6 H6 0.8600 . ?
N6 C47 1.448(3) . ?
N6 C41 1.461(3) . ?
N1 C13 1.437(3) . ?
N1 C4 1.486(3) . ?
N1 C1B 1.363(4) . ?
N1 C1A 1.530(8) . ?
N3 H3 0.8800 . ?
N3 C7B 1.351(4) . ?
N3 C1B 1.473(4) . ?
N3 C1A 1.244(7) . ?
N3 C7A 1.494(8) . ?
N2 C25 1.434(3) . ?
N2 C10B 1.589(10) . ?
N2 C7B 1.467(4) . ?
N2 C7A 1.276(7) . ?
N2 C10A 1.470(6) . ?
C65 C66 1.412(3) . ?
C65 C70 1.410(3) . ?
C53 C58 1.409(3) . ?
C53 C54 1.411(3) . ?
C47 H47 1.0000 . ?
C47 C48 1.546(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.560(3) . ?
C42 C43 1.536(3) . ?
C42 C79 1.535(3) . ?
C42 C77 1.537(3) . ?
C66 C75 1.519(4) . ?
C66 C67 1.400(3) . ?
C48 C80 1.527(4) . ?
C48 C78 1.536(3) . ?
C48 C49 1.537(3) . ?
C25 C26 1.409(3) . ?
C25 C30 1.414(4) . ?
C13 C18 1.410(3) . ?
C13 C14 1.414(4) . ?
C44 C43 1.537(3) . ?
C44 C46 1.538(3) . ?
C44 C45 1.521(4) . ?
C58 C63 1.519(4) . ?
C58 C57 1.393(4) . ?
C18 C23 1.521(4) . ?
C18 C17 1.395(3) . ?
C50 C49 1.546(3) . ?
C50 C52 1.522(4) . ?
C50 C51 1.529(4) . ?
C70 C69 1.397(3) . ?
C70 C72 1.521(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.545(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.541(4) . ?
C75 H75 1.0000 . ?
C75 C74 1.537(4) . ?
C75 C76 1.533(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C26 C27 1.397(4) . ?
C26 C35 1.515(4) . ?
C14 C15 1.393(4) . ?
C14 C20 1.519(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.530(4) . ?
C23 C22 1.527(4) . ?
C54 C60 1.527(4) . ?
C54 C55 1.388(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.367(4) . ?
C63 H63 1.0000 . ?
C63 C64 1.530(4) . ?
C63 C62 1.530(4) . ?
C69 H69 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C30 C29 1.390(4) . ?
C30 C32B 1.550(14) . ?
C30 C32A 1.525(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.530(4) . ?
C20 C19 1.532(4) . ?
C72 H72 1.0000 . ?
C72 C73 1.534(4) . ?
C72 C71 1.532(4) . ?
C60 H60 1.0000 . ?
C60 C59 1.534(4) . ?
C60 C61 1.540(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.372(4) . ?
C16 H16 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.369(4) . ?
C4 C6 1.512(5) . ?
C4 C3B 1.492(5) . ?
C4 C5 1.575(5) . ?
C4 C3A 1.653(10) . ?
C35 H35 1.0000 . ?
C35 C34 1.522(4) . ?
C35 C36 1.533(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C28 H28 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.380(4) . ?
C55 H55 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C32B H32B 1.0000 . ?
C32B C31B 1.546(14) . ?
C32B C33B 1.542(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C8 C9 1.542(5) . ?
C8 C38 1.506(5) . ?
C8 C7B 1.588(5) . ?
C8 C40 1.539(4) . ?
C8 C7A 1.630(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2 C37 1.496(5) . ?
C2 C1B 1.555(5) . ?
C2 C39 1.518(6) . ?
C2 C3B 1.590(6) . ?
C2 C1A 1.708(8) . ?
C2 C3A 1.418(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.543(5) . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 C10B 1.620(11) . ?
C9 C10A 1.492(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C10B C11B 1.563(11) . ?
C10B C12B 1.537(11) . ?
C7B H7B 1.0000 . ?
C1B H1B 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.550(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C1A H1A 1.0000 . ?
C7A H7A 1.0000 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A C10A 1.509(6) . ?
C10A C11A 1.525(6) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C31A C32A 1.539(8) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.538(7) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C53 N4 C41 118.29(18) . . ?
C53 N4 C44 123.22(19) . . ?
C41 N4 C44 113.68(18) . . ?
C65 N5 C47 121.91(18) . . ?
C65 N5 C50 121.40(18) . . ?
C47 N5 C50 110.21(18) . . ?
C47 N6 H6 113.6 . . ?
C47 N6 C41 111.01(18) . . ?
C41 N6 H6 113.5 . . ?
C13 N1 C4 123.2(2) . . ?
C13 N1 C1A 113.7(3) . . ?
C4 N1 C1A 121.1(3) . . ?
C1B N1 C13 123.8(2) . . ?
C1B N1 C4 107.8(2) . . ?
C7B N3 H3 122.7 . . ?
C7B N3 C1B 114.5(3) . . ?
C1B N3 H3 122.7 . . ?
C1A N3 C7A 120.6(5) . . ?
C25 N2 C10B 112.7(4) . . ?
C25 N2 C7B 117.0(2) . . ?
C25 N2 C10A 128.4(3) . . ?
C7B N2 C10B 122.0(4) . . ?
C7A N2 C25 134.9(4) . . ?
C7A N2 C10A 92.3(5) . . ?
C66 C65 N5 117.9(2) . . ?
C70 C65 N5 122.9(2) . . ?
C70 C65 C66 119.2(2) . . ?
C58 C53 N4 118.8(2) . . ?
C58 C53 C54 119.7(2) . . ?
C54 C53 N4 121.5(2) . . ?
N5 C47 H47 109.0 . . ?
N5 C47 C48 102.79(18) . . ?
N6 C47 N5 110.47(18) . . ?
N6 C47 H47 109.0 . . ?
N6 C47 C48 116.35(19) . . ?
C48 C47 H47 109.0 . . ?
N4 C41 N6 111.38(18) . . ?
N4 C41 H41 108.6 . . ?
N4 C41 C42 105.93(18) . . ?
N6 C41 H41 108.6 . . ?
N6 C41 C42 113.51(19) . . ?
C42 C41 H41 108.6 . . ?
C43 C42 C41 102.91(18) . . ?
C43 C42 C77 111.5(2) . . ?
C79 C42 C41 112.26(19) . . ?
C79 C42 C43 112.7(2) . . ?
C79 C42 C77 107.2(2) . . ?
C77 C42 C41 110.3(2) . . ?
C65 C66 C75 122.7(2) . . ?
C67 C66 C65 118.8(2) . . ?
C67 C66 C75 118.5(2) . . ?
C80 C48 C47 111.27(19) . . ?
C80 C48 C78 108.6(2) . . ?
C80 C48 C49 112.9(2) . . ?
C78 C48 C47 113.0(2) . . ?
C78 C48 C49 110.67(19) . . ?
C49 C48 C47 100.37(19) . . ?
C26 C25 N2 120.8(2) . . ?
C26 C25 C30 119.3(2) . . ?
C30 C25 N2 119.8(2) . . ?
C18 C13 N1 118.5(2) . . ?
C18 C13 C14 119.9(2) . . ?
C14 C13 N1 121.5(2) . . ?
N4 C44 C43 102.00(18) . . ?
N4 C44 C46 111.1(2) . . ?
N4 C44 C45 113.0(2) . . ?
C43 C44 C46 110.8(2) . . ?
C45 C44 C43 111.7(2) . . ?
C45 C44 C46 108.2(2) . . ?
C53 C58 C63 123.4(2) . . ?
C57 C58 C53 118.9(2) . . ?
C57 C58 C63 117.7(2) . . ?
C13 C18 C23 123.6(2) . . ?
C17 C18 C13 118.7(2) . . ?
C17 C18 C23 117.6(2) . . ?
N5 C50 C49 101.89(19) . . ?
N5 C50 C52 111.3(2) . . ?
N5 C50 C51 113.5(2) . . ?
C52 C50 C49 112.0(2) . . ?
C52 C50 C51 107.2(2) . . ?
C51 C50 C49 111.0(2) . . ?
C65 C70 C72 123.5(2) . . ?
C69 C70 C65 119.2(2) . . ?
C69 C70 C72 117.2(2) . . ?
C48 C80 H80A 108.9 . . ?
C48 C80 H80B 108.9 . . ?
C48 C80 C79 113.5(2) . . ?
H80A C80 H80B 107.7 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C48 C78 H78A 108.8 . . ?
C48 C78 H78B 108.8 . . ?
C48 C78 C77 113.8(2) . . ?
H78A C78 H78B 107.7 . . ?
C77 C78 H78A 108.8 . . ?
C77 C78 H78B 108.8 . . ?
C66 C75 H75 107.8 . . ?
C66 C75 C74 110.3(2) . . ?
C66 C75 C76 112.8(2) . . ?
C74 C75 H75 107.8 . . ?
C76 C75 H75 107.8 . . ?
C76 C75 C74 110.1(2) . . ?
C42 C43 C44 107.38(19) . . ?
C42 C43 H43A 110.2 . . ?
C42 C43 H43B 110.2 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C42 C79 C80 113.3(2) . . ?
C42 C79 H79A 108.9 . . ?
C42 C79 H79B 108.9 . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C42 C77 C78 112.4(2) . . ?
C42 C77 H77A 109.1 . . ?
C42 C77 H77B 109.1 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
H77A C77 H77B 107.9 . . ?
C25 C26 C35 123.1(2) . . ?
C27 C26 C25 118.7(3) . . ?
C27 C26 C35 118.1(2) . . ?
C13 C14 C20 124.0(2) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 C20 117.3(2) . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 112.4(2) . . ?
C18 C23 C22 110.7(2) . . ?
C24 C23 H23 107.9 . . ?
C22 C23 H23 107.9 . . ?
C22 C23 C24 109.9(2) . . ?
C53 C54 C60 123.7(2) . . ?
C55 C54 C53 118.8(2) . . ?
C55 C54 C60 117.5(2) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.5(2) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(2) . . ?
C69 C68 H68 120.2 . . ?
C58 C63 H63 107.7 . . ?
C58 C63 C64 111.1(2) . . ?
C58 C63 C62 111.8(2) . . ?
C64 C63 H63 107.7 . . ?
C62 C63 H63 107.7 . . ?
C62 C63 C64 110.6(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 C70 121.5(3) . . ?
C68 C69 H69 119.2 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C48 C49 C50 108.36(19) . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C30 C32B 128.8(10) . . ?
C25 C30 C32A 120.7(4) . . ?
C29 C30 C25 119.1(2) . . ?
C29 C30 C32B 110.9(10) . . ?
C29 C30 C32A 120.2(5) . . ?
C14 C20 H20 107.7 . . ?
C14 C20 C21 112.7(2) . . ?
C14 C20 C19 110.9(2) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C19 109.9(3) . . ?
C19 C20 H20 107.7 . . ?
C70 C72 H72 107.7 . . ?
C70 C72 C73 109.7(2) . . ?
C70 C72 C71 112.9(2) . . ?
C73 C72 H72 107.7 . . ?
C71 C72 H72 107.7 . . ?
C71 C72 C73 110.9(2) . . ?
C54 C60 H60 108.0 . . ?
C54 C60 C59 110.8(2) . . ?
C54 C60 C61 112.4(2) . . ?
C59 C60 H60 108.0 . . ?
C59 C60 C61 109.5(2) . . ?
C61 C60 H60 108.0 . . ?
C58 C57 H57 119.2 . . ?
C56 C57 C58 121.6(3) . . ?
C56 C57 H57 119.2 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
N1 C4 C6 113.1(2) . . ?
N1 C4 C3B 105.8(3) . . ?
N1 C4 C5 113.4(2) . . ?
N1 C4 C3A 92.7(4) . . ?
C6 C4 C5 100.6(3) . . ?
C6 C4 C3A 94.4(4) . . ?
C3B C4 C6 115.4(3) . . ?
C3B C4 C5 108.7(3) . . ?
C5 C4 C3A 141.0(5) . . ?
C26 C35 H35 107.9 . . ?
C26 C35 C34 111.7(2) . . ?
C26 C35 C36 111.2(3) . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 110.2(3) . . ?
C36 C35 H35 107.9 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C57 C56 H56 120.3 . . ?
C57 C56 C55 119.3(3) . . ?
C55 C56 H56 120.3 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.7(3) . . ?
C56 C55 H55 119.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C30 C32B H32B 106.0 . . ?
C31B C32B C30 114.1(16) . . ?
C31B C32B H32B 106.0 . . ?
C33B C32B C30 114.1(14) . . ?
C33B C32B H32B 106.0 . . ?
C33B C32B C31B 109.8(15) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C8 C7B 105.6(2) . . ?
C9 C8 C7A 92.2(3) . . ?
C38 C8 C9 112.0(3) . . ?
C38 C8 C7B 102.9(3) . . ?
C38 C8 C40 106.7(3) . . ?
C38 C8 C7A 134.9(5) . . ?
C40 C8 C9 113.2(3) . . ?
C40 C8 C7B 116.0(3) . . ?
C40 C8 C7A 96.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C2 C1B 109.3(3) . . ?
C37 C2 C39 107.1(3) . . ?
C37 C2 C3B 108.5(3) . . ?
C37 C2 C1A 127.0(3) . . ?
C1B C2 C3B 96.8(3) . . ?
C39 C2 C1B 117.3(3) . . ?
C39 C2 C3B 117.4(3) . . ?
C39 C2 C1A 82.1(4) . . ?
C3A C2 C37 133.3(6) . . ?
C3A C2 C39 84.3(6) . . ?
C3A C2 C1A 99.1(5) . . ?
C2 C37 H37A 108.4 . . ?
C2 C37 H37B 108.4 . . ?
C2 C37 C38 115.4(3) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C8 C9 H9BC 108.4 . . ?
C8 C9 H9BD 108.4 . . ?
C8 C9 H9AA 110.9 . . ?
C8 C9 H9AB 110.9 . . ?
C8 C9 C10B 115.5(4) . . ?
H9BC C9 H9BD 107.5 . . ?
H9AA C9 H9AB 108.9 . . ?
C10B C9 H9BC 108.4 . . ?
C10B C9 H9BD 108.4 . . ?
C10A C9 C8 104.5(3) . . ?
C10A C9 H9AA 110.9 . . ?
C10A C9 H9AB 110.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C8 C38 C37 112.7(3) . . ?
C8 C38 H38A 109.0 . . ?
C8 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C32B C31B H31A 109.5 . . ?
C32B C31B H31B 109.5 . . ?
C32B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
N2 C10B C9 92.8(6) . . ?
C11B C10B N2 121.3(8) . . ?
C11B C10B C9 108.3(7) . . ?
C12B C10B N2 106.5(7) . . ?
C12B C10B C9 126.2(9) . . ?
C12B C10B C11B 103.4(10) . . ?
N3 C7B N2 116.3(3) . . ?
N3 C7B C8 115.9(3) . . ?
N3 C7B H7B 107.5 . . ?
N2 C7B C8 101.6(3) . . ?
N2 C7B H7B 107.5 . . ?
C8 C7B H7B 107.5 . . ?
N1 C1B N3 114.0(3) . . ?
N1 C1B C2 105.1(3) . . ?
N1 C1B H1B 108.6 . . ?
N3 C1B C2 111.9(3) . . ?
N3 C1B H1B 108.6 . . ?
C2 C1B H1B 108.6 . . ?
C2 C39 H39A 108.5 . . ?
C2 C39 H39B 108.5 . . ?
C2 C39 C40 115.1(3) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C8 C40 C39 112.2(3) . . ?
C8 C40 H40A 109.2 . . ?
C8 C40 H40B 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3B C2 104.7(3) . . ?
C4 C3B H3BA 110.8 . . ?
C4 C3B H3BB 110.8 . . ?
C2 C3B H3BA 110.8 . . ?
C2 C3B H3BB 110.8 . . ?
H3BA C3B H3BB 108.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32B C33B H33A 109.5 . . ?
C32B C33B H33B 109.5 . . ?
C32B C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
N1 C1A C2 91.3(4) . . ?
N1 C1A H1A 110.3 . . ?
N3 C1A N1 117.7(6) . . ?
N3 C1A C2 115.5(6) . . ?
N3 C1A H1A 110.3 . . ?
C2 C1A H1A 110.3 . . ?
N3 C7A C8 105.9(5) . . ?
N3 C7A H7A 107.5 . . ?
N2 C7A N3 119.4(6) . . ?
N2 C7A C8 108.6(5) . . ?
N2 C7A H7A 107.5 . . ?
C8 C7A H7A 107.5 . . ?
C4 C3A H3AA 110.7 . . ?
C4 C3A H3AB 110.7 . . ?
C2 C3A C4 105.0(6) . . ?
C2 C3A H3AA 110.7 . . ?
C2 C3A H3AB 110.7 . . ?
H3AA C3A H3AB 108.8 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
N2 C10A C9 103.4(4) . . ?
N2 C10A C12A 116.4(4) . . ?
N2 C10A C11A 107.8(4) . . ?
C9 C10A C12A 110.1(4) . . ?
C9 C10A C11A 109.3(4) . . ?
C12A C10A C11A 109.6(5) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C32A C31A H31D 109.5 . . ?
C32A C31A H31E 109.5 . . ?
C32A C31A H31F 109.5 . . ?
C30 C32A C31A 108.2(7) . . ?
C30 C32A H32A 109.0 . . ?
C30 C32A C33A 111.8(6) . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A C31A 109.9(6) . . ?
C33A C32A H32A 109.0 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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
N4 C53 C58 C63 -1.9(3) . . . . ?
N4 C53 C58 C57 -179.7(2) . . . . ?
N4 C53 C54 C60 1.0(4) . . . . ?
N4 C53 C54 C55 179.3(2) . . . . ?
N4 C41 C42 C43 -19.0(2) . . . . ?
N4 C41 C42 C79 102.5(2) . . . . ?
N4 C41 C42 C77 -138.1(2) . . . . ?
N4 C44 C43 C42 -26.5(2) . . . . ?
N5 C65 C66 C75 6.1(3) . . . . ?
N5 C65 C66 C67 -176.5(2) . . . . ?
N5 C65 C70 C69 176.9(2) . . . . ?
N5 C65 C70 C72 -6.9(4) . . . . ?
N5 C47 C48 C80 -80.6(2) . . . . ?
N5 C47 C48 C78 156.93(19) . . . . ?
N5 C47 C48 C49 39.1(2) . . . . ?
N5 C50 C49 C48 6.7(3) . . . . ?
N6 C47 C48 C80 40.2(3) . . . . ?
N6 C47 C48 C78 -82.2(3) . . . . ?
N6 C47 C48 C49 159.9(2) . . . . ?
N6 C41 C42 C43 -141.5(2) . . . . ?
N6 C41 C42 C79 -20.0(3) . . . . ?
N6 C41 C42 C77 99.4(2) . . . . ?
N1 C13 C18 C23 -2.8(3) . . . . ?
N1 C13 C18 C17 -179.2(2) . . . . ?
N1 C13 C14 C15 178.9(2) . . . . ?
N1 C13 C14 C20 1.4(4) . . . . ?
N1 C4 C3B C2 -11.3(4) . . . . ?
N1 C4 C3A C2 41.0(8) . . . . ?
N2 C25 C26 C27 179.1(2) . . . . ?
N2 C25 C26 C35 0.7(4) . . . . ?
N2 C25 C30 C29 -179.3(2) . . . . ?
N2 C25 C30 C32B -13.0(12) . . . . ?
N2 C25 C30 C32A 2.6(5) . . . . ?
C65 N5 C47 N6 45.0(3) . . . . ?
C65 N5 C47 C48 169.8(2) . . . . ?
C65 N5 C50 C49 171.9(2) . . . . ?
C65 N5 C50 C52 -68.5(3) . . . . ?
C65 N5 C50 C51 52.6(3) . . . . ?
C65 C66 C75 C74 103.4(3) . . . . ?
C65 C66 C75 C76 -133.0(2) . . . . ?
C65 C66 C67 C68 -1.8(4) . . . . ?
C65 C70 C69 C68 1.2(4) . . . . ?
C65 C70 C72 C73 -103.8(3) . . . . ?
C65 C70 C72 C71 131.9(3) . . . . ?
C53 N4 C41 N6 -77.1(2) . . . . ?
C53 N4 C41 C42 159.06(19) . . . . ?
C53 N4 C44 C43 -140.4(2) . . . . ?
C53 N4 C44 C46 101.5(3) . . . . ?
C53 N4 C44 C45 -20.3(3) . . . . ?
C53 C58 C63 C64 -116.4(3) . . . . ?
C53 C58 C63 C62 119.5(3) . . . . ?
C53 C58 C57 C56 0.9(4) . . . . ?
C53 C54 C60 C59 110.0(3) . . . . ?
C53 C54 C60 C61 -127.2(3) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C47 N5 C65 C66 -117.1(2) . . . . ?
C47 N5 C65 C70 61.6(3) . . . . ?
C47 N5 C50 C49 19.7(3) . . . . ?
C47 N5 C50 C52 139.3(2) . . . . ?
C47 N5 C50 C51 -99.6(2) . . . . ?
C47 N6 C41 N4 170.80(18) . . . . ?
C47 N6 C41 C42 -69.7(2) . . . . ?
C47 C48 C80 C79 -66.8(3) . . . . ?
C47 C48 C78 C77 81.7(3) . . . . ?
C47 C48 C49 C50 -28.1(3) . . . . ?
C41 N4 C53 C58 110.4(2) . . . . ?
C41 N4 C53 C54 -68.1(3) . . . . ?
C41 N4 C44 C43 14.6(2) . . . . ?
C41 N4 C44 C46 -103.6(2) . . . . ?
C41 N4 C44 C45 134.6(2) . . . . ?
C41 N6 C47 N5 172.91(18) . . . . ?
C41 N6 C47 C48 56.3(3) . . . . ?
C41 C42 C43 C44 28.4(2) . . . . ?
C41 C42 C79 C80 74.8(3) . . . . ?
C41 C42 C77 C78 -60.3(3) . . . . ?
C66 C65 C70 C69 -4.4(3) . . . . ?
C66 C65 C70 C72 171.8(2) . . . . ?
C66 C67 C68 C69 -1.5(4) . . . . ?
C48 C80 C79 C42 -12.4(3) . . . . ?
C48 C78 C77 C42 -16.8(3) . . . . ?
C25 N2 C10B C9 159.7(4) . . . . ?
C25 N2 C10B C11B 46.3(9) . . . . ?
C25 N2 C10B C12B -71.2(9) . . . . ?
C25 N2 C7B N3 69.6(5) . . . . ?
C25 N2 C7B C8 -163.7(3) . . . . ?
C25 N2 C7A N3 -21.6(12) . . . . ?
C25 N2 C7A C8 -143.0(4) . . . . ?
C25 N2 C10A C9 143.7(3) . . . . ?
C25 N2 C10A C12A -95.5(5) . . . . ?
C25 N2 C10A C11A 28.1(6) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C35 C34 -120.1(3) . . . . ?
C25 C26 C35 C36 116.4(3) . . . . ?
C25 C30 C29 C28 0.8(4) . . . . ?
C25 C30 C32B C31B -94(2) . . . . ?
C25 C30 C32B C33B 138.8(12) . . . . ?
C25 C30 C32A C31A -115.5(7) . . . . ?
C25 C30 C32A C33A 123.3(6) . . . . ?
C13 N1 C4 C6 59.5(4) . . . . ?
C13 N1 C4 C3B -173.3(3) . . . . ?
C13 N1 C4 C5 -54.2(4) . . . . ?
C13 N1 C4 C3A 155.5(5) . . . . ?
C13 N1 C1B N3 -41.6(5) . . . . ?
C13 N1 C1B C2 -164.4(3) . . . . ?
C13 N1 C1A N3 54.2(8) . . . . ?
C13 N1 C1A C2 174.1(3) . . . . ?
C13 C18 C23 C24 128.8(3) . . . . ?
C13 C18 C23 C22 -108.0(3) . . . . ?
C13 C18 C17 C16 0.8(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C20 C21 -125.5(3) . . . . ?
C13 C14 C20 C19 110.8(3) . . . . ?
C44 N4 C53 C58 -95.8(3) . . . . ?
C44 N4 C53 C54 85.7(3) . . . . ?
C44 N4 C41 N6 126.7(2) . . . . ?
C44 N4 C41 C42 2.8(2) . . . . ?
C58 C53 C54 C60 -177.5(2) . . . . ?
C58 C53 C54 C55 0.9(4) . . . . ?
C58 C57 C56 C55 -0.3(5) . . . . ?
C18 C13 C14 C15 2.4(4) . . . . ?
C18 C13 C14 C20 -175.1(2) . . . . ?
C18 C17 C16 C15 1.1(4) . . . . ?
C50 N5 C65 C66 94.0(3) . . . . ?
C50 N5 C65 C70 -87.3(3) . . . . ?
C50 N5 C47 N6 -162.99(19) . . . . ?
C50 N5 C47 C48 -38.2(2) . . . . ?
C70 C65 C66 C75 -172.7(2) . . . . ?
C70 C65 C66 C67 4.7(3) . . . . ?
C80 C48 C78 C77 -42.3(3) . . . . ?
C80 C48 C49 C50 90.4(3) . . . . ?
C78 C48 C80 C79 58.1(3) . . . . ?
C78 C48 C49 C50 -147.6(2) . . . . ?
C75 C66 C67 C68 175.7(2) . . . . ?
C43 C42 C79 C80 -169.5(2) . . . . ?
C43 C42 C77 C78 -173.9(2) . . . . ?
C79 C42 C43 C44 -92.8(2) . . . . ?
C79 C42 C77 C78 62.2(3) . . . . ?
C77 C42 C43 C44 146.6(2) . . . . ?
C77 C42 C79 C80 -46.4(3) . . . . ?
C26 C25 C30 C29 -2.5(4) . . . . ?
C26 C25 C30 C32B 163.7(12) . . . . ?
C26 C25 C30 C32A 179.4(5) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
C14 C13 C18 C23 173.8(2) . . . . ?
C14 C13 C18 C17 -2.6(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C23 C18 C17 C16 -175.8(2) . . . . ?
C54 C53 C58 C63 176.6(2) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
C67 C66 C75 C74 -74.0(3) . . . . ?
C67 C66 C75 C76 49.6(3) . . . . ?
C67 C68 C69 C70 1.8(4) . . . . ?
C63 C58 C57 C56 -177.0(3) . . . . ?
C69 C70 C72 C73 72.5(3) . . . . ?
C69 C70 C72 C71 -51.8(3) . . . . ?
C17 C18 C23 C24 -54.8(3) . . . . ?
C17 C18 C23 C22 68.4(3) . . . . ?
C15 C14 C20 C21 57.0(3) . . . . ?
C15 C14 C20 C19 -66.7(3) . . . . ?
C49 C48 C80 C79 -178.8(2) . . . . ?
C49 C48 C78 C77 -166.7(2) . . . . ?
C46 C44 C43 C42 91.9(2) . . . . ?
C45 C44 C43 C42 -147.5(2) . . . . ?
C30 C25 C26 C27 2.4(4) . . . . ?
C30 C25 C26 C35 -176.0(2) . . . . ?
C30 C29 C28 C27 1.0(5) . . . . ?
C20 C14 C15 C16 177.2(3) . . . . ?
C72 C70 C69 C68 -175.3(2) . . . . ?
C60 C54 C55 C56 178.2(3) . . . . ?
C57 C58 C63 C64 61.4(3) . . . . ?
C57 C58 C63 C62 -62.7(3) . . . . ?
C57 C56 C55 C54 -0.1(5) . . . . ?
C27 C26 C35 C34 61.6(3) . . . . ?
C27 C26 C35 C36 -62.0(3) . . . . ?
C4 N1 C13 C18 -92.0(3) . . . . ?
C4 N1 C13 C14 91.4(3) . . . . ?
C4 N1 C1B N3 163.1(3) . . . . ?
C4 N1 C1B C2 40.2(4) . . . . ?
C4 N1 C1A N3 -141.5(5) . . . . ?
C4 N1 C1A C2 -21.6(6) . . . . ?
C35 C26 C27 C28 177.9(3) . . . . ?
C29 C30 C32B C31B 73(2) . . . . ?
C29 C30 C32B C33B -54.0(17) . . . . ?
C29 C30 C32A C31A 66.4(7) . . . . ?
C29 C30 C32A C33A -54.8(7) . . . . ?
C52 C50 C49 C48 -112.4(2) . . . . ?
C55 C54 C60 C59 -68.4(3) . . . . ?
C55 C54 C60 C61 54.5(3) . . . . ?
C51 C50 C49 C48 127.9(2) . . . . ?
C32B C30 C29 C28 -167.8(9) . . . . ?
C8 C9 C10B N2 -1.3(7) . . . . ?
C8 C9 C10B C11B 123.0(7) . . . . ?
C8 C9 C10B C12B -114.1(9) . . . . ?
C8 C9 C10A N2 33.0(4) . . . . ?
C8 C9 C10A C12A -92.0(4) . . . . ?
C8 C9 C10A C11A 147.6(4) . . . . ?
C2 C37 C38 C8 15.9(4) . . . . ?
C2 C39 C40 C8 11.8(4) . . . . ?
C37 C2 C1B N1 -156.4(3) . . . . ?
C37 C2 C1B N3 79.4(4) . . . . ?
C37 C2 C39 C40 -57.2(4) . . . . ?
C37 C2 C3B C4 144.7(3) . . . . ?
C37 C2 C1A N1 -126.0(4) . . . . ?
C37 C2 C1A N3 -4.3(9) . . . . ?
C37 C2 C3A C4 114.2(6) . . . . ?
C9 C8 C38 C37 173.8(3) . . . . ?
C9 C8 C7B N3 140.7(4) . . . . ?
C9 C8 C7B N2 13.7(4) . . . . ?
C9 C8 C40 C39 170.4(3) . . . . ?
C9 C8 C7A N3 -170.1(5) . . . . ?
C9 C8 C7A N2 -40.8(7) . . . . ?
C38 C8 C9 C10B -119.2(5) . . . . ?
C38 C8 C9 C10A -140.8(3) . . . . ?
C38 C8 C7B N3 -101.7(4) . . . . ?
C38 C8 C7B N2 131.3(3) . . . . ?
C38 C8 C40 C39 46.7(3) . . . . ?
C38 C8 C7A N3 -45.5(8) . . . . ?
C38 C8 C7A N2 83.8(7) . . . . ?
C10B N2 C25 C26 105.5(5) . . . . ?
C10B N2 C25 C30 -77.8(5) . . . . ?
C10B N2 C7B N3 -144.3(6) . . . . ?
C10B N2 C7B C8 -17.6(6) . . . . ?
C7B N3 C1B N1 -173.2(3) . . . . ?
C7B N3 C1B C2 -54.1(4) . . . . ?
C7B N2 C25 C26 -105.4(3) . . . . ?
C7B N2 C25 C30 71.3(4) . . . . ?
C7B N2 C10B C9 12.3(7) . . . . ?
C7B N2 C10B C11B -101.1(9) . . . . ?
C7B N2 C10B C12B 141.4(7) . . . . ?
C7B C8 C9 C10B -7.9(6) . . . . ?
C7B C8 C38 C37 60.8(3) . . . . ?
C7B C8 C40 C39 -67.3(4) . . . . ?
C1B N1 C13 C18 116.3(3) . . . . ?
C1B N1 C13 C14 -60.3(4) . . . . ?
C1B N1 C4 C6 -144.9(3) . . . . ?
C1B N1 C4 C3B -17.8(4) . . . . ?
C1B N1 C4 C5 101.3(4) . . . . ?
C1B N3 C7B N2 -167.8(3) . . . . ?
C1B N3 C7B C8 73.0(5) . . . . ?
C1B C2 C37 C38 -85.6(4) . . . . ?
C1B C2 C39 C40 66.0(4) . . . . ?
C1B C2 C3B C4 31.8(4) . . . . ?
C39 C2 C37 C38 42.4(4) . . . . ?
C39 C2 C1B N1 81.6(4) . . . . ?
C39 C2 C1B N3 -42.6(4) . . . . ?
C39 C2 C3B C4 -93.7(4) . . . . ?
C39 C2 C1A N1 128.5(4) . . . . ?
C39 C2 C1A N3 -109.8(6) . . . . ?
C39 C2 C3A C4 -137.6(7) . . . . ?
C40 C8 C9 C10B 120.0(5) . . . . ?
C40 C8 C9 C10A 98.5(3) . . . . ?
C40 C8 C38 C37 -61.7(4) . . . . ?
C40 C8 C7B N3 14.4(6) . . . . ?
C40 C8 C7B N2 -112.6(4) . . . . ?
C40 C8 C7A N3 76.2(6) . . . . ?
C40 C8 C7A N2 -154.5(6) . . . . ?
C6 C4 C3B C2 114.5(4) . . . . ?
C6 C4 C3A C2 154.4(7) . . . . ?
C3B C2 C37 C38 170.1(3) . . . . ?
C3B C2 C1B N1 -44.0(4) . . . . ?
C3B C2 C1B N3 -168.3(3) . . . . ?
C3B C2 C39 C40 -179.4(3) . . . . ?
C5 C4 C3B C2 -133.5(4) . . . . ?
C5 C4 C3A C2 -92.7(9) . . . . ?
C1A N1 C13 C18 71.9(5) . . . . ?
C1A N1 C13 C14 -104.6(4) . . . . ?
C1A N1 C4 C6 -103.3(5) . . . . ?
C1A N1 C4 C5 143.0(5) . . . . ?
C1A N1 C4 C3A -7.3(7) . . . . ?
C1A N3 C7A N2 -172.6(7) . . . . ?
C1A N3 C7A C8 -50.0(8) . . . . ?
C1A C2 C37 C38 -50.6(6) . . . . ?
C1A C2 C39 C40 69.2(4) . . . . ?
C1A C2 C3A C4 -56.5(8) . . . . ?
C7A N3 C1A N1 -177.5(6) . . . . ?
C7A N3 C1A C2 76.3(9) . . . . ?
C7A N2 C25 C26 -64.3(8) . . . . ?
C7A N2 C25 C30 112.4(8) . . . . ?
C7A N2 C10A C9 -57.5(6) . . . . ?
C7A N2 C10A C12A 63.3(6) . . . . ?
C7A N2 C10A C11A -173.1(6) . . . . ?
C7A C8 C9 C10A 0.3(5) . . . . ?
C7A C8 C38 C37 56.4(6) . . . . ?
C7A C8 C40 C39 -94.4(4) . . . . ?
C3A C2 C37 C38 140.9(8) . . . . ?
C3A C2 C39 C40 169.2(5) . . . . ?
C3A C2 C1A N1 45.5(7) . . . . ?
C3A C2 C1A N3 167.3(8) . . . . ?
C10A N2 C25 C26 85.1(4) . . . . ?
C10A N2 C25 C30 -98.2(4) . . . . ?
C10A N2 C7A N3 -178.1(7) . . . . ?
C10A N2 C7A C8 60.6(6) . . . . ?
C32A C30 C29 C28 178.9(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_mo_20201121_biscaaccuo_0m
_database_code_depnum_ccdc_archive 'CCDC 2131017'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H60 N2 O'
_chemical_formula_sum            'C40 H60 N2 O'
_chemical_formula_weight         584.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5644(14)
_cell_length_b                   18.697(2)
_cell_length_c                   16.3994(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.825(2)
_cell_angle_gamma                90
_cell_volume                     3527.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0613 before and 0.0540 after correction. The Ratio of minimum to maximum transmission is 0.9309. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5137
_reflns_number_total             8120
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+0.7264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1233
_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 Ternary CH refined with riding coordinates:
 C7(H7), C12(H12), C24(H24), C27(H27), C36(H36), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C23(H23C,H23A,H23B), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.78601(8) 0.47588(5) 0.24281(6) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.91513(10) 0.57205(6) 0.27475(8) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.64577(11) 0.39110(7) 0.20085(7) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.99023(13) 0.46960(8) 0.21021(10) 0.0247(3) Uani 1 1 d . . . . .
C2 C 1.00322(14) 0.45432(10) 0.11974(10) 0.0321(4) Uani 1 1 d . . . . .
H2A H 1.0699 0.4235 0.1159 0.038 Uiso 1 1 calc R . . . .
H2B H 1.0172 0.4989 0.0920 0.038 Uiso 1 1 calc R . . . .
C3 C 0.89366(14) 0.41812(9) 0.07670(10) 0.0321(4) Uani 1 1 d . . . . .
H3A H 0.8479 0.4536 0.0446 0.039 Uiso 1 1 calc R . . . .
H3B H 0.9172 0.3820 0.0393 0.039 Uiso 1 1 calc R . . . .
C4 C 0.81755(13) 0.38303(8) 0.13692(10) 0.0252(4) Uani 1 1 d . . . . .
C5 C 0.89675(14) 0.34534(9) 0.20379(11) 0.0315(4) Uani 1 1 d . . . . .
H5A H 0.9419 0.3092 0.1788 0.038 Uiso 1 1 calc R . . . .
H5B H 0.8492 0.3214 0.2409 0.038 Uiso 1 1 calc R . . . .
C6 C 0.97991(14) 0.39720(8) 0.25292(11) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.9527 0.4051 0.3062 0.037 Uiso 1 1 calc R . . . .
H6B H 1.0563 0.3754 0.2616 0.037 Uiso 1 1 calc R . . . .
C7 C 0.88167(12) 0.51710(8) 0.21718(9) 0.0192(3) Uani 1 1 d . . . . .
H7 H 0.8579 0.5388 0.1637 0.023 Uiso 1 1 calc R . . . .
C8 C 1.08920(13) 0.51527(9) 0.25180(11) 0.0305(4) Uani 1 1 d . . . . .
H8A H 1.1246 0.5434 0.2113 0.037 Uiso 1 1 calc R . . . .
H8B H 1.1484 0.4849 0.2800 0.037 Uiso 1 1 calc R . . . .
C9 C 1.03671(13) 0.56447(8) 0.31306(10) 0.0264(4) Uani 1 1 d . . . . .
C10 C 1.04166(15) 0.53088(10) 0.39880(10) 0.0353(4) Uani 1 1 d . . . . .
H10A H 1.0100 0.5637 0.4357 0.053 Uiso 1 1 calc GR . . . .
H10B H 1.1210 0.5204 0.4183 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.9971 0.4875 0.3961 0.053 Uiso 1 1 calc GR . . . .
C11 C 1.09976(15) 0.63617(9) 0.32160(11) 0.0369(4) Uani 1 1 d . . . . .
H11A H 1.0993 0.6581 0.2686 0.055 Uiso 1 1 calc GR . . . .
H11B H 1.1786 0.6287 0.3445 0.055 Uiso 1 1 calc GR . . . .
H11C H 1.0611 0.6669 0.3571 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.73593(12) 0.43609(8) 0.17443(9) 0.0198(3) Uani 1 1 d . . . . .
H12 H 0.7024 0.4690 0.1319 0.024 Uiso 1 1 calc R . . . .
C13 C 0.72713(14) 0.33223(9) 0.09328(10) 0.0314(4) Uani 1 1 d . . . . .
H13A H 0.7596 0.2846 0.0901 0.038 Uiso 1 1 calc R . . . .
H13B H 0.7043 0.3490 0.0380 0.038 Uiso 1 1 calc R . . . .
C14 C 0.62060(14) 0.33052(8) 0.14294(10) 0.0282(4) Uani 1 1 d . . . . .
C15 C 0.50753(15) 0.34016(10) 0.08650(10) 0.0348(4) Uani 1 1 d . . . . .
H15A H 0.4439 0.3466 0.1191 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.4939 0.2985 0.0527 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.5140 0.3814 0.0524 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.61095(17) 0.25961(9) 0.18872(12) 0.0403(5) Uani 1 1 d . . . . .
H16A H 0.6829 0.2500 0.2214 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.5946 0.2216 0.1498 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.5493 0.2628 0.2236 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.85283(13) 0.63863(8) 0.26948(9) 0.0221(3) Uani 1 1 d . . . . .
C18 C 0.85825(13) 0.68453(8) 0.20162(9) 0.0249(3) Uani 1 1 d . . . . .
C19 C 0.79515(15) 0.74802(9) 0.19896(11) 0.0324(4) Uani 1 1 d . . . . .
H19 H 0.7971 0.7783 0.1541 0.039 Uiso 1 1 calc R . . . .
C20 C 0.72987(16) 0.76701(9) 0.26133(11) 0.0381(4) Uani 1 1 d . . . . .
H20 H 0.6900 0.8103 0.2592 0.046 Uiso 1 1 calc R . . . .
C21 C 0.72408(16) 0.72160(9) 0.32674(11) 0.0357(4) Uani 1 1 d . . . . .
H21 H 0.6798 0.7346 0.3686 0.043 Uiso 1 1 calc R . . . .
C22 C 0.78325(14) 0.65640(8) 0.33163(9) 0.0261(4) Uani 1 1 d . . . . .
C23 C 0.84286(16) 0.65235(10) 0.05223(10) 0.0365(4) Uani 1 1 d . . . . .
H23C H 0.7992 0.6948 0.0370 0.055 Uiso 1 1 calc GR . . . .
H23A H 0.7906 0.6145 0.0633 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.8868 0.6384 0.0082 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.92612(14) 0.66730(9) 0.12932(10) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.9710 0.6236 0.1427 0.034 Uiso 1 1 calc R . . . .
C25 C 1.01198(16) 0.72654(10) 0.11178(11) 0.0378(4) Uani 1 1 d . . . . .
H25A H 0.9704 0.7704 0.1000 0.057 Uiso 1 1 calc GR . . . .
H25B H 1.0519 0.7132 0.0655 0.057 Uiso 1 1 calc GR . . . .
H25C H 1.0674 0.7331 0.1589 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.80626(19) 0.64017(11) 0.48502(11) 0.0479(5) Uani 1 1 d . . . . .
H26A H 0.7583 0.6808 0.4940 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.8856 0.6553 0.4854 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.8002 0.6057 0.5278 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.76588(15) 0.60640(9) 0.40221(10) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.8133 0.5637 0.3961 0.035 Uiso 1 1 calc R . . . .
C28 C 0.63964(16) 0.58266(10) 0.39952(11) 0.0415(5) Uani 1 1 d . . . . .
H28A H 0.6314 0.5497 0.4435 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.6168 0.5597 0.3481 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.5911 0.6236 0.4053 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.56138(13) 0.41874(8) 0.25100(9) 0.0233(3) Uani 1 1 d . . . . .
C30 C 0.56264(14) 0.39203(9) 0.33152(10) 0.0287(4) Uani 1 1 d . . . . .
C31 C 0.47851(15) 0.41514(11) 0.38012(11) 0.0402(5) Uani 1 1 d . . . . .
H31 H 0.4770 0.3961 0.4324 0.048 Uiso 1 1 calc R . . . .
C32 C 0.39757(15) 0.46556(12) 0.35268(11) 0.0440(5) Uani 1 1 d . . . . .
H32 H 0.3411 0.4799 0.3858 0.053 Uiso 1 1 calc R . . . .
C33 C 0.40037(14) 0.49478(11) 0.27610(11) 0.0382(4) Uani 1 1 d . . . . .
H33 H 0.3474 0.5304 0.2588 0.046 Uiso 1 1 calc R . . . .
C34 C 0.48077(13) 0.47226(9) 0.22374(9) 0.0267(4) Uani 1 1 d . . . . .
C35 C 0.74101(17) 0.38476(11) 0.43073(12) 0.0472(5) Uani 1 1 d . . . . .
H35A H 0.6998 0.4005 0.4754 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.7710 0.4255 0.4042 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.8042 0.3543 0.4513 0.071 Uiso 1 1 calc GR . . . .
C36 C 0.65838(16) 0.34334(9) 0.36915(10) 0.0349(4) Uani 1 1 d . . . . .
H36 H 0.7031 0.3271 0.3250 0.042 Uiso 1 1 calc R . . . .
C37 C 0.6117(2) 0.27688(12) 0.40954(13) 0.0632(7) Uani 1 1 d . . . . .
H37A H 0.6745 0.2443 0.4243 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.5546 0.2539 0.3718 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.5769 0.2907 0.4578 0.095 Uiso 1 1 calc GR . . . .
C38 C 0.53221(17) 0.58574(10) 0.15534(11) 0.0415(5) Uani 1 1 d . . . . .
H38A H 0.5357 0.6086 0.1033 0.062 Uiso 1 1 calc GR . . . .
H38B H 0.6091 0.5824 0.1833 0.062 Uiso 1 1 calc GR . . . .
H38C H 0.4838 0.6133 0.1878 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.48133(13) 0.51070(9) 0.14210(10) 0.0290(4) Uani 1 1 d . . . . .
H39 H 0.5328 0.4839 0.1092 0.035 Uiso 1 1 calc R . . . .
C40 C 0.36079(16) 0.51334(12) 0.09350(12) 0.0482(5) Uani 1 1 d . . . . .
H40A H 0.3115 0.5452 0.1201 0.072 Uiso 1 1 calc GR . . . .
H40B H 0.3273 0.4663 0.0910 0.072 Uiso 1 1 calc GR . . . .
H40C H 0.3681 0.5301 0.0389 0.072 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
O1 C7 1.4453(17) . ?
O1 C12 1.4194(16) . ?
N1 C7 1.4221(18) . ?
N1 C9 1.4874(19) . ?
N1 C17 1.4365(19) . ?
N2 C12 1.4402(18) . ?
N2 C14 1.4878(19) . ?
N2 C29 1.4348(19) . ?
C1 C2 1.533(2) . ?
C1 C6 1.534(2) . ?
C1 C7 1.552(2) . ?
C1 C8 1.532(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.543(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.535(2) . ?
C4 C5 1.528(2) . ?
C4 C12 1.540(2) . ?
C4 C13 1.535(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(2) . ?
C9 C10 1.536(2) . ?
C9 C11 1.526(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.545(2) . ?
C14 C15 1.534(2) . ?
C14 C16 1.533(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.412(2) . ?
C17 C22 1.401(2) . ?
C18 C19 1.392(2) . ?
C18 C24 1.521(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(2) . ?
C22 C27 1.517(2) . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 C24 1.535(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.534(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.527(2) . ?
C27 H27 0.9800 . ?
C27 C28 1.522(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.410(2) . ?
C29 C34 1.409(2) . ?
C30 C31 1.388(2) . ?
C30 C36 1.515(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(2) . ?
C34 C39 1.520(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.529(2) . ?
C36 H36 0.9800 . ?
C36 C37 1.532(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.528(2) . ?
C39 H39 0.9800 . ?
C39 C40 1.535(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C12 O1 C7 108.22(10) . . ?
C7 N1 C9 113.17(12) . . ?
C7 N1 C17 119.02(11) . . ?
C17 N1 C9 123.69(12) . . ?
C12 N2 C14 110.69(12) . . ?
C29 N2 C12 121.16(12) . . ?
C29 N2 C14 122.66(12) . . ?
C2 C1 C6 107.29(13) . . ?
C2 C1 C7 109.72(12) . . ?
C6 C1 C7 111.75(12) . . ?
C8 C1 C2 113.11(13) . . ?
C8 C1 C6 112.20(13) . . ?
C8 C1 C7 102.81(12) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.58(13) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 113.02(13) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C3 C4 C12 113.35(13) . . ?
C5 C4 C3 108.53(13) . . ?
C5 C4 C12 110.95(13) . . ?
C5 C4 C13 112.31(13) . . ?
C13 C4 C3 111.87(13) . . ?
C13 C4 C12 99.71(12) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 C6 112.54(13) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C1 C6 C5 113.03(13) . . ?
C1 C6 H6A 109.0 . . ?
C1 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 C1 111.41(11) . . ?
O1 C7 H7 109.1 . . ?
N1 C7 O1 110.91(11) . . ?
N1 C7 C1 107.14(11) . . ?
N1 C7 H7 109.1 . . ?
C1 C7 H7 109.1 . . ?
C1 C8 H8A 110.2 . . ?
C1 C8 H8B 110.2 . . ?
C1 C8 C9 107.39(12) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
N1 C9 C8 101.57(12) . . ?
N1 C9 C10 111.81(13) . . ?
N1 C9 C11 112.18(13) . . ?
C8 C9 C10 111.98(14) . . ?
C11 C9 C8 111.73(14) . . ?
C11 C9 C10 107.59(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 N2 108.55(11) . . ?
O1 C12 C4 115.84(12) . . ?
O1 C12 H12 109.5 . . ?
N2 C12 C4 103.64(12) . . ?
N2 C12 H12 109.5 . . ?
C4 C12 H12 109.5 . . ?
C4 C13 H13A 110.1 . . ?
C4 C13 H13B 110.1 . . ?
C4 C13 C14 108.00(12) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
N2 C14 C13 101.89(12) . . ?
N2 C14 C15 113.28(13) . . ?
N2 C14 C16 111.40(13) . . ?
C15 C14 C13 110.86(13) . . ?
C16 C14 C13 112.19(14) . . ?
C16 C14 C15 107.29(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 120.80(13) . . ?
C22 C17 N1 118.90(13) . . ?
C22 C17 C18 120.27(14) . . ?
C17 C18 C24 123.60(14) . . ?
C19 C18 C17 118.56(15) . . ?
C19 C18 C24 117.81(14) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.43(16) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.59(16) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.44(16) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C27 122.64(14) . . ?
C21 C22 C17 118.65(15) . . ?
C21 C22 C27 118.67(14) . . ?
H23C C23 H23A 109.5 . . ?
H23C C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C18 C24 C23 110.51(13) . . ?
C18 C24 H24 107.8 . . ?
C18 C24 C25 112.85(13) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 C23 109.93(14) . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C22 C27 C26 111.82(14) . . ?
C22 C27 H27 107.7 . . ?
C22 C27 C28 111.00(14) . . ?
C26 C27 H27 107.7 . . ?
C28 C27 C26 110.62(15) . . ?
C28 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 117.78(14) . . ?
C34 C29 N2 122.71(13) . . ?
C34 C29 C30 119.48(14) . . ?
C29 C30 C36 122.11(15) . . ?
C31 C30 C29 119.10(16) . . ?
C31 C30 C36 118.61(15) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.35(16) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.66(17) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.52(17) . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C39 123.60(14) . . ?
C33 C34 C29 118.71(15) . . ?
C33 C34 C39 117.56(15) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C30 C36 C35 110.28(15) . . ?
C30 C36 H36 107.7 . . ?
C30 C36 C37 112.87(16) . . ?
C35 C36 H36 107.7 . . ?
C35 C36 C37 110.45(15) . . ?
C37 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C34 C39 C38 110.17(14) . . ?
C34 C39 H39 107.5 . . ?
C34 C39 C40 112.82(14) . . ?
C38 C39 H39 107.5 . . ?
C38 C39 C40 111.14(15) . . ?
C40 C39 H39 107.5 . . ?
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 . . ?

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 C17 C18 C19 179.23(14) . . . . ?
N1 C17 C18 C24 1.5(2) . . . . ?
N1 C17 C22 C21 179.18(14) . . . . ?
N1 C17 C22 C27 -3.3(2) . . . . ?
N2 C29 C30 C31 -176.87(14) . . . . ?
N2 C29 C30 C36 8.0(2) . . . . ?
N2 C29 C34 C33 178.67(15) . . . . ?
N2 C29 C34 C39 -5.5(2) . . . . ?
C1 C2 C3 C4 -19.7(2) . . . . ?
C1 C8 C9 N1 -27.85(16) . . . . ?
C1 C8 C9 C10 91.59(15) . . . . ?
C1 C8 C9 C11 -147.63(13) . . . . ?
C2 C1 C6 C5 -44.75(17) . . . . ?
C2 C1 C7 O1 104.01(14) . . . . ?
C2 C1 C7 N1 -134.52(13) . . . . ?
C2 C1 C8 C9 144.35(14) . . . . ?
C2 C3 C4 C5 -41.36(18) . . . . ?
C2 C3 C4 C12 82.37(17) . . . . ?
C2 C3 C4 C13 -165.83(14) . . . . ?
C3 C4 C5 C6 61.07(17) . . . . ?
C3 C4 C12 O1 -82.83(16) . . . . ?
C3 C4 C12 N2 158.40(12) . . . . ?
C3 C4 C13 C14 -151.13(14) . . . . ?
C4 C5 C6 C1 -16.29(19) . . . . ?
C4 C13 C14 N2 11.39(16) . . . . ?
C4 C13 C14 C15 132.21(14) . . . . ?
C4 C13 C14 C16 -107.86(15) . . . . ?
C5 C4 C12 O1 39.57(17) . . . . ?
C5 C4 C12 N2 -79.19(14) . . . . ?
C5 C4 C13 C14 86.53(16) . . . . ?
C6 C1 C2 C3 64.24(17) . . . . ?
C6 C1 C7 O1 -14.87(17) . . . . ?
C6 C1 C7 N1 106.60(14) . . . . ?
C6 C1 C8 C9 -94.10(15) . . . . ?
C7 O1 C12 N2 176.05(11) . . . . ?
C7 O1 C12 C4 60.02(15) . . . . ?
C7 N1 C9 C8 19.54(16) . . . . ?
C7 N1 C9 C10 -100.02(15) . . . . ?
C7 N1 C9 C11 139.00(14) . . . . ?
C7 N1 C17 C18 -66.31(18) . . . . ?
C7 N1 C17 C22 111.63(16) . . . . ?
C7 C1 C2 C3 -57.34(18) . . . . ?
C7 C1 C6 C5 75.56(17) . . . . ?
C7 C1 C8 C9 26.11(16) . . . . ?
C8 C1 C2 C3 -171.49(14) . . . . ?
C8 C1 C6 C5 -169.57(13) . . . . ?
C8 C1 C7 O1 -135.39(12) . . . . ?
C8 C1 C7 N1 -13.92(15) . . . . ?
C9 N1 C7 O1 118.10(13) . . . . ?
C9 N1 C7 C1 -3.69(16) . . . . ?
C9 N1 C17 C18 89.29(18) . . . . ?
C9 N1 C17 C22 -92.77(18) . . . . ?
C12 O1 C7 N1 164.09(11) . . . . ?
C12 O1 C7 C1 -76.66(14) . . . . ?
C12 N2 C14 C13 15.05(16) . . . . ?
C12 N2 C14 C15 -104.07(15) . . . . ?
C12 N2 C14 C16 134.86(14) . . . . ?
C12 N2 C29 C30 -114.04(16) . . . . ?
C12 N2 C29 C34 64.14(19) . . . . ?
C12 C4 C5 C6 -64.09(17) . . . . ?
C12 C4 C13 C14 -31.00(16) . . . . ?
C13 C4 C5 C6 -174.72(14) . . . . ?
C13 C4 C12 O1 158.12(12) . . . . ?
C13 C4 C12 N2 39.35(14) . . . . ?
C14 N2 C12 O1 -159.13(11) . . . . ?
C14 N2 C12 C4 -35.45(15) . . . . ?
C14 N2 C29 C30 94.57(17) . . . . ?
C14 N2 C29 C34 -87.26(18) . . . . ?
C17 N1 C7 O1 -83.85(15) . . . . ?
C17 N1 C7 C1 154.36(13) . . . . ?
C17 N1 C9 C8 -137.32(14) . . . . ?
C17 N1 C9 C10 103.12(16) . . . . ?
C17 N1 C9 C11 -17.9(2) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C17 C18 C24 C23 110.27(17) . . . . ?
C17 C18 C24 C25 -126.19(16) . . . . ?
C17 C22 C27 C26 120.61(17) . . . . ?
C17 C22 C27 C28 -115.33(17) . . . . ?
C18 C17 C22 C21 -2.9(2) . . . . ?
C18 C17 C22 C27 174.67(14) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C19 C18 C24 C23 -67.51(18) . . . . ?
C19 C18 C24 C25 56.0(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 2.2(3) . . . . ?
C20 C21 C22 C27 -175.47(16) . . . . ?
C21 C22 C27 C26 -61.8(2) . . . . ?
C21 C22 C27 C28 62.2(2) . . . . ?
C22 C17 C18 C19 1.3(2) . . . . ?
C22 C17 C18 C24 -176.45(14) . . . . ?
C24 C18 C19 C20 178.93(16) . . . . ?
C29 N2 C12 O1 46.39(17) . . . . ?
C29 N2 C12 C4 170.07(12) . . . . ?
C29 N2 C14 C13 169.08(13) . . . . ?
C29 N2 C14 C15 49.96(19) . . . . ?
C29 N2 C14 C16 -71.11(18) . . . . ?
C29 C30 C31 C32 -2.8(3) . . . . ?
C29 C30 C36 C35 104.67(18) . . . . ?
C29 C30 C36 C37 -131.28(17) . . . . ?
C29 C34 C39 C38 -103.55(18) . . . . ?
C29 C34 C39 C40 131.60(17) . . . . ?
C30 C29 C34 C33 -3.2(2) . . . . ?
C30 C29 C34 C39 172.61(14) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C31 C30 C36 C35 -70.5(2) . . . . ?
C31 C30 C36 C37 53.6(2) . . . . ?
C31 C32 C33 C34 2.8(3) . . . . ?
C32 C33 C34 C29 -0.6(3) . . . . ?
C32 C33 C34 C39 -176.70(16) . . . . ?
C33 C34 C39 C38 72.29(19) . . . . ?
C33 C34 C39 C40 -52.6(2) . . . . ?
C34 C29 C30 C31 4.9(2) . . . . ?
C34 C29 C30 C36 -170.21(15) . . . . ?
C36 C30 C31 C32 172.44(17) . . . . ?

_olex2_submission_original_sample_id BisCAACH2O
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20210701_dimertritylbf4_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2131014'
loop_
_audit_author_name
_audit_author_address
'Puerta Lombardi B.M.'
;Department of Chemistry, University of Calgary
Canada
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bmpuerta@ucalgary.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B F4, C40 H58 N2'
_chemical_formula_sum            'C40 H58 B F4 N2'
_chemical_formula_weight         653.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.1982(2)
_cell_length_b                   22.5087(5)
_cell_length_c                   17.5373(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.0210(10)
_cell_angle_gamma                90
_cell_volume                     3964.24(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.69
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7594.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.2180
1.00 0.00 0.00 0.1760
0.00 -1.00 1.00 0.1690
0.00 1.00 -1.00 0.1500
0.00 0.00 -1.00 0.1450
0.00 0.00 1.00 0.1240
0.00 -1.00 0.00 0.1280
0.00 1.00 0.00 0.1090
-1.00 1.00 -1.00 0.1080
1.00 0.00 1.00 0.0800

_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.256
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.422
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6168
_reflns_number_total             7268
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.029
_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)+(0.0912P)²+2.8612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1887
_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 Ternary CH refined with riding coordinates:
 C32(H32), C23(H23), C20(H20), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C40(H40A,H40B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C28(H28), C17(H17), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C34(H34A,H34B,H34C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C)
;
_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
F4 F 0.79059(18) 0.58604(8) 1.02398(10) 0.0708(5) Uani 1 1 d . . . . .
N2 N 0.19406(17) 0.56656(7) 0.71197(10) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.41211(18) 0.67607(8) 0.77762(10) 0.0403(4) Uani 1 1 d . . . . .
F1 F 0.9187(3) 0.64203(10) 0.96428(14) 0.1213(10) Uani 1 1 d . . . . .
F3 F 0.8843(3) 0.54816(11) 0.92786(14) 0.1107(8) Uani 1 1 d . . . . .
C25 C 0.2143(2) 0.57555(9) 0.63301(11) 0.0352(4) Uani 1 1 d . . . . .
C7 C 0.2803(2) 0.57878(9) 0.77838(12) 0.0361(4) Uani 1 1 d . . . . .
C13 C 0.3327(2) 0.72008(9) 0.72911(13) 0.0400(5) Uani 1 1 d . . . . .
C1 C 0.3709(2) 0.62447(9) 0.80570(12) 0.0372(4) Uani 1 1 d . . . . .
C26 C 0.1160(2) 0.60394(9) 0.57895(12) 0.0396(5) Uani 1 1 d . . . . .
C30 C 0.3216(2) 0.54543(10) 0.60841(13) 0.0414(5) Uani 1 1 d . . . . .
C18 C 0.2278(2) 0.74810(10) 0.75822(13) 0.0438(5) Uani 1 1 d . . . . .
C27 C 0.1258(3) 0.60047(11) 0.50060(13) 0.0486(5) Uani 1 1 d . . . . .
H27 H 0.059844 0.619272 0.463473 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2726(2) 0.53147(10) 0.83991(13) 0.0444(5) Uani 1 1 d . . . . .
C10 C 0.0944(2) 0.51845(10) 0.72802(13) 0.0428(5) Uani 1 1 d . . . . .
C32 C 0.0008(2) 0.63899(10) 0.60054(14) 0.0456(5) Uani 1 1 d . . . . .
H32 H 0.007446 0.637231 0.658064 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4453(2) 0.61220(11) 0.88797(13) 0.0487(5) Uani 1 1 d . . . . .
C14 C 0.3756(2) 0.74138(10) 0.66209(14) 0.0454(5) Uani 1 1 d . . . . .
C12 C -0.0294(2) 0.54746(12) 0.74990(15) 0.0529(6) Uani 1 1 d . . . . .
H12A H -0.002385 0.578238 0.788999 0.079 Uiso 1 1 calc R U . . .
H12B H -0.082554 0.517285 0.770926 0.079 Uiso 1 1 calc R U . . .
H12C H -0.082740 0.565457 0.703792 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3252(3) 0.54424(11) 0.52926(14) 0.0498(6) Uani 1 1 d . . . . .
H29 H 0.397019 0.524627 0.511824 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1713(3) 0.72751(12) 0.82847(14) 0.0516(6) Uani 1 1 d . . . . .
H23 H 0.214630 0.688843 0.846021 0.062 Uiso 1 1 calc R U . . .
C9 C 0.1736(3) 0.48640(11) 0.79775(14) 0.0498(6) Uani 1 1 d . . . . .
H9A H 0.221329 0.451913 0.780692 0.060 Uiso 1 1 calc R U . . .
H9B H 0.113380 0.472020 0.832375 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2282(3) 0.57057(12) 0.47574(14) 0.0533(6) Uani 1 1 d . . . . .
H28 H 0.231748 0.568135 0.422064 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4808(3) 0.71148(11) 0.62346(15) 0.0513(6) Uani 1 1 d . . . . .
H20 H 0.512536 0.674898 0.653458 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4308(2) 0.51211(11) 0.66116(15) 0.0499(6) Uani 1 1 d . . . . .
H35 H 0.415192 0.516825 0.715578 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1736(3) 0.79948(10) 0.72085(16) 0.0535(6) Uani 1 1 d . . . . .
H17 H 0.103336 0.819324 0.739610 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2344(3) 0.56122(12) 0.91151(14) 0.0534(6) Uani 1 1 d . . . . .
H40A H 0.147905 0.581924 0.897398 0.064 Uiso 1 1 calc R U . . .
H40B H 0.225786 0.530957 0.951310 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0571(3) 0.47651(11) 0.65992(15) 0.0531(6) Uani 1 1 d . . . . .
H11A H 0.007127 0.498322 0.615870 0.080 Uiso 1 1 calc R U . . .
H11B H 0.001821 0.444224 0.674468 0.080 Uiso 1 1 calc R U . . .
H11C H 0.138123 0.459893 0.645475 0.080 Uiso 1 1 calc R U . . .
C16 C 0.2193(3) 0.82203(10) 0.65760(17) 0.0586(7) Uani 1 1 d . . . . .
H16 H 0.183347 0.858020 0.634522 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3166(3) 0.79270(11) 0.62776(16) 0.0548(6) Uani 1 1 d . . . . .
H15 H 0.344387 0.807773 0.582548 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4116(3) 0.50349(11) 0.86660(14) 0.0520(6) Uani 1 1 d . . . . .
H37A H 0.409237 0.477456 0.911844 0.062 Uiso 1 1 calc R U . . .
H37B H 0.435516 0.478770 0.824376 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5172(3) 0.55201(12) 0.88854(15) 0.0558(6) Uani 1 1 d . . . . .
H38A H 0.579133 0.552565 0.850910 0.067 Uiso 1 1 calc R U . . .
H38B H 0.569224 0.544075 0.940653 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3438(3) 0.60582(13) 0.94321(13) 0.0552(6) Uani 1 1 d . . . . .
H39A H 0.390336 0.592324 0.994578 0.066 Uiso 1 1 calc R U . . .
H39B H 0.303133 0.644984 0.949918 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5431(2) 0.69631(12) 0.82895(15) 0.0533(6) Uani 1 1 d . . . . .
C31 C 0.0091(3) 0.70429(11) 0.57706(16) 0.0565(6) Uani 1 1 d . . . . .
H31A H 0.097865 0.719862 0.597875 0.085 Uiso 1 1 calc R U . . .
H31B H -0.058199 0.727360 0.597819 0.085 Uiso 1 1 calc R U . . .
H31C H -0.007040 0.707403 0.520456 0.085 Uiso 1 1 calc R U . . .
C3 C 0.5328(3) 0.66717(13) 0.90624(15) 0.0574(6) Uani 1 1 d . . . . .
H3A H 0.492415 0.694980 0.939274 0.069 Uiso 1 1 calc R U . . .
H3B H 0.622254 0.655747 0.933949 0.069 Uiso 1 1 calc R U . . .
C33 C -0.1352(3) 0.61329(13) 0.56318(18) 0.0608(7) Uani 1 1 d . . . . .
H33A H -0.147962 0.618725 0.506932 0.091 Uiso 1 1 calc R U . . .
H33B H -0.206156 0.633971 0.583710 0.091 Uiso 1 1 calc R U . . .
H33C H -0.138057 0.570831 0.575138 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5535(3) 0.76374(13) 0.83523(19) 0.0677(8) Uani 1 1 d . . . . .
H6A H 0.557090 0.780629 0.784129 0.101 Uiso 1 1 calc R U . . .
H6B H 0.634478 0.774517 0.871343 0.101 Uiso 1 1 calc R U . . .
H6C H 0.475516 0.779444 0.854250 0.101 Uiso 1 1 calc R U . . .
C5 C 0.6625(3) 0.67095(14) 0.79750(19) 0.0656(7) Uani 1 1 d . . . . .
H5A H 0.650182 0.628144 0.788882 0.098 Uiso 1 1 calc R U . . .
H5B H 0.744094 0.677976 0.835053 0.098 Uiso 1 1 calc R U . . .
H5C H 0.669605 0.690510 0.748466 0.098 Uiso 1 1 calc R U . . .
C34 C 0.5681(3) 0.53723(13) 0.65685(19) 0.0628(7) Uani 1 1 d . . . . .
H34A H 0.588316 0.530625 0.604879 0.094 Uiso 1 1 calc R U . . .
H34B H 0.635168 0.517270 0.695140 0.094 Uiso 1 1 calc R U . . .
H34C H 0.569201 0.579947 0.667753 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4211(3) 0.69331(13) 0.54068(17) 0.0647(7) Uani 1 1 d . . . . .
H19A H 0.341987 0.668736 0.541294 0.097 Uiso 1 1 calc R U . . .
H19B H 0.487014 0.670588 0.518228 0.097 Uiso 1 1 calc R U . . .
H19C H 0.396072 0.728971 0.509471 0.097 Uiso 1 1 calc R U . . .
C21 C 0.6012(3) 0.75202(13) 0.62078(19) 0.0658(8) Uani 1 1 d . . . . .
H21A H 0.573006 0.786426 0.587727 0.099 Uiso 1 1 calc R U . . .
H21B H 0.669514 0.729874 0.599671 0.099 Uiso 1 1 calc R U . . .
H21C H 0.637910 0.765627 0.673245 0.099 Uiso 1 1 calc R U . . .
C22 C 0.0211(3) 0.71707(15) 0.80941(18) 0.0675(8) Uani 1 1 d . . . . .
H22A H -0.024586 0.755117 0.797423 0.101 Uiso 1 1 calc R U . . .
H22B H -0.009236 0.698824 0.854019 0.101 Uiso 1 1 calc R U . . .
H22C H 0.000717 0.690571 0.764569 0.101 Uiso 1 1 calc R U . . .
C36 C 0.4291(3) 0.44529(13) 0.6426(2) 0.0714(8) Uani 1 1 d . . . . .
H36A H 0.342690 0.428469 0.648214 0.107 Uiso 1 1 calc R U . . .
H36B H 0.499900 0.425309 0.678480 0.107 Uiso 1 1 calc R U . . .
H36C H 0.443812 0.439512 0.589359 0.107 Uiso 1 1 calc R U . . .
F2 F 1.0087(3) 0.56387(19) 1.0409(2) 0.1606(14) Uani 1 1 d . . . . .
C24 C 0.2007(4) 0.77121(18) 0.89590(18) 0.0820(10) Uani 1 1 d . . . . .
H24A H 0.297119 0.776995 0.909965 0.123 Uiso 1 1 calc R U . . .
H24B H 0.166011 0.755323 0.940479 0.123 Uiso 1 1 calc R U . . .
H24C H 0.157784 0.809361 0.880531 0.123 Uiso 1 1 calc R U . . .
B1 B 0.8982(3) 0.58803(16) 0.98749(19) 0.0601(8) 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
F4 B1 1.364(4) . ?
N2 C25 1.449(3) . ?
N2 C7 1.360(3) . ?
N2 C10 1.544(3) . ?
N1 C13 1.457(3) . ?
N1 C1 1.357(3) . ?
N1 C4 1.544(3) . ?
F1 B1 1.310(4) . ?
F3 B1 1.367(4) . ?
C25 C26 1.407(3) . ?
C25 C30 1.417(3) . ?
C7 C1 1.409(3) . ?
C7 C8 1.528(3) . ?
C13 C18 1.411(3) . ?
C13 C14 1.408(3) . ?
C1 C2 1.534(3) . ?
C26 C27 1.397(3) . ?
C26 C32 1.517(3) . ?
C30 C29 1.395(3) . ?
C30 C35 1.516(3) . ?
C18 C23 1.520(3) . ?
C18 C17 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(4) . ?
C8 C9 1.528(3) . ?
C8 C40 1.532(3) . ?
C8 C37 1.548(3) . ?
C10 C12 1.529(3) . ?
C10 C9 1.525(3) . ?
C10 C11 1.518(3) . ?
C32 H32 1.0000 . ?
C32 C31 1.533(3) . ?
C32 C33 1.540(3) . ?
C2 C38 1.540(4) . ?
C2 C39 1.542(4) . ?
C2 C3 1.527(4) . ?
C14 C20 1.522(3) . ?
C14 C15 1.391(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.374(4) . ?
C23 H23 1.0000 . ?
C23 C22 1.529(4) . ?
C23 C24 1.527(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C28 H28 0.9500 . ?
C20 H20 1.0000 . ?
C20 C19 1.529(4) . ?
C20 C21 1.537(3) . ?
C35 H35 1.0000 . ?
C35 C34 1.525(4) . ?
C35 C36 1.538(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.532(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.369(4) . ?
C15 H15 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.535(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C4 C3 1.526(4) . ?
C4 C6 1.524(4) . ?
C4 C5 1.532(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F2 B1 1.441(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 N2 C10 118.66(16) . . ?
C7 N2 C25 127.72(17) . . ?
C7 N2 C10 109.51(16) . . ?
C13 N1 C4 118.47(18) . . ?
C1 N1 C13 128.18(18) . . ?
C1 N1 C4 109.42(18) . . ?
C26 C25 N2 120.28(19) . . ?
C26 C25 C30 120.61(19) . . ?
C30 C25 N2 118.03(18) . . ?
N2 C7 C1 136.61(19) . . ?
N2 C7 C8 111.03(18) . . ?
C1 C7 C8 112.32(18) . . ?
C18 C13 N1 118.17(19) . . ?
C14 C13 N1 119.8(2) . . ?
C14 C13 C18 121.0(2) . . ?
N1 C1 C7 136.7(2) . . ?
N1 C1 C2 111.19(18) . . ?
C7 C1 C2 112.10(18) . . ?
C25 C26 C32 124.02(19) . . ?
C27 C26 C25 118.3(2) . . ?
C27 C26 C32 117.7(2) . . ?
C25 C30 C35 125.1(2) . . ?
C29 C30 C25 117.9(2) . . ?
C29 C30 C35 117.0(2) . . ?
C13 C18 C23 125.1(2) . . ?
C17 C18 C13 117.6(2) . . ?
C17 C18 C23 117.3(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C7 C8 C9 103.40(17) . . ?
C7 C8 C40 109.02(19) . . ?
C7 C8 C37 109.89(19) . . ?
C9 C8 C40 116.5(2) . . ?
C9 C8 C37 111.7(2) . . ?
C40 C8 C37 106.3(2) . . ?
C12 C10 N2 110.18(18) . . ?
C9 C10 N2 101.80(17) . . ?
C9 C10 C12 110.2(2) . . ?
C11 C10 N2 112.07(18) . . ?
C11 C10 C12 111.0(2) . . ?
C11 C10 C9 111.2(2) . . ?
C26 C32 H32 108.2 . . ?
C26 C32 C31 110.5(2) . . ?
C26 C32 C33 112.2(2) . . ?
C31 C32 H32 108.2 . . ?
C31 C32 C33 109.5(2) . . ?
C33 C32 H32 108.2 . . ?
C1 C2 C38 108.76(19) . . ?
C1 C2 C39 109.3(2) . . ?
C38 C2 C39 106.5(2) . . ?
C3 C2 C1 103.13(19) . . ?
C3 C2 C38 116.8(2) . . ?
C3 C2 C39 112.0(2) . . ?
C13 C14 C20 124.5(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 C20 117.4(2) . . ?
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 . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 H29 119.0 . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C22 112.1(2) . . ?
C18 C23 C24 112.4(2) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C22 108.8(2) . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C10 C9 C8 106.69(18) . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C14 C20 H20 108.6 . . ?
C14 C20 C19 110.2(2) . . ?
C14 C20 C21 112.3(2) . . ?
C19 C20 H20 108.6 . . ?
C19 C20 C21 108.6(2) . . ?
C21 C20 H20 108.6 . . ?
C30 C35 H35 107.9 . . ?
C30 C35 C34 111.7(2) . . ?
C30 C35 C36 112.0(2) . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 109.2(2) . . ?
C36 C35 H35 107.9 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C8 C40 H40A 110.1 . . ?
C8 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C39 C40 C8 108.1(2) . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C8 C37 H37A 109.5 . . ?
C8 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C8 110.6(2) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C2 C38 H38A 110.1 . . ?
C2 C38 H38B 110.1 . . ?
C37 C38 C2 108.2(2) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C2 C39 H39A 109.4 . . ?
C2 C39 H39B 109.4 . . ?
C40 C39 C2 111.1(2) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C3 C4 N1 101.83(19) . . ?
C3 C4 C5 110.0(2) . . ?
C6 C4 N1 112.2(2) . . ?
C6 C4 C3 112.2(2) . . ?
C6 C4 C5 110.3(2) . . ?
C5 C4 N1 110.0(2) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 C2 106.85(19) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?
F4 B1 F3 110.7(3) . . ?
F4 B1 F2 106.6(3) . . ?
F1 B1 F4 111.2(3) . . ?
F1 B1 F3 111.9(3) . . ?
F1 B1 F2 113.8(3) . . ?
F3 B1 F2 102.4(3) . . ?

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
N2 C25 C26 C27 -166.48(19) . . . . ?
N2 C25 C26 C32 14.4(3) . . . . ?
N2 C25 C30 C29 167.23(19) . . . . ?
N2 C25 C30 C35 -10.2(3) . . . . ?
N2 C7 C1 N1 -0.4(5) . . . . ?
N2 C7 C1 C2 -178.5(2) . . . . ?
N2 C7 C8 C9 3.5(2) . . . . ?
N2 C7 C8 C40 -121.0(2) . . . . ?
N2 C7 C8 C37 122.9(2) . . . . ?
N2 C10 C9 C8 26.9(2) . . . . ?
N1 C13 C18 C23 -13.6(3) . . . . ?
N1 C13 C18 C17 164.9(2) . . . . ?
N1 C13 C14 C20 16.3(3) . . . . ?
N1 C13 C14 C15 -164.8(2) . . . . ?
N1 C1 C2 C38 -121.6(2) . . . . ?
N1 C1 C2 C39 122.5(2) . . . . ?
N1 C1 C2 C3 3.1(3) . . . . ?
N1 C4 C3 C2 26.8(3) . . . . ?
C25 N2 C7 C1 40.2(4) . . . . ?
C25 N2 C7 C8 -142.5(2) . . . . ?
C25 N2 C10 C12 -109.6(2) . . . . ?
C25 N2 C10 C9 133.47(19) . . . . ?
C25 N2 C10 C11 14.5(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C25 C26 C32 C31 117.2(2) . . . . ?
C25 C26 C32 C33 -120.3(2) . . . . ?
C25 C30 C29 C28 -0.7(4) . . . . ?
C25 C30 C35 C34 -120.9(2) . . . . ?
C25 C30 C35 C36 116.3(3) . . . . ?
C7 N2 C25 C26 -131.8(2) . . . . ?
C7 N2 C25 C30 60.0(3) . . . . ?
C7 N2 C10 C12 91.5(2) . . . . ?
C7 N2 C10 C9 -25.5(2) . . . . ?
C7 N2 C10 C11 -144.4(2) . . . . ?
C7 C1 C2 C38 57.0(3) . . . . ?
C7 C1 C2 C39 -59.0(3) . . . . ?
C7 C1 C2 C3 -178.3(2) . . . . ?
C7 C8 C9 C10 -19.6(2) . . . . ?
C7 C8 C40 C39 -61.7(3) . . . . ?
C7 C8 C37 C38 50.6(3) . . . . ?
C13 N1 C1 C7 39.3(4) . . . . ?
C13 N1 C1 C2 -142.6(2) . . . . ?
C13 N1 C4 C3 133.9(2) . . . . ?
C13 N1 C4 C6 13.7(3) . . . . ?
C13 N1 C4 C5 -109.6(2) . . . . ?
C13 C18 C23 C22 -124.5(3) . . . . ?
C13 C18 C23 C24 112.6(3) . . . . ?
C13 C18 C17 C16 0.5(4) . . . . ?
C13 C14 C20 C19 119.0(3) . . . . ?
C13 C14 C20 C21 -119.8(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C1 N1 C13 C18 60.3(3) . . . . ?
C1 N1 C13 C14 -131.1(2) . . . . ?
C1 N1 C4 C3 -25.6(2) . . . . ?
C1 N1 C4 C6 -145.9(2) . . . . ?
C1 N1 C4 C5 90.9(2) . . . . ?
C1 C7 C8 C9 -178.47(19) . . . . ?
C1 C7 C8 C40 57.0(3) . . . . ?
C1 C7 C8 C37 -59.1(2) . . . . ?
C1 C2 C38 C37 -62.2(3) . . . . ?
C1 C2 C39 C40 51.1(3) . . . . ?
C1 C2 C3 C4 -19.3(3) . . . . ?
C26 C25 C30 C29 -0.9(3) . . . . ?
C26 C25 C30 C35 -178.4(2) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C30 C25 C26 C27 1.4(3) . . . . ?
C30 C25 C26 C32 -177.7(2) . . . . ?
C30 C29 C28 C27 1.8(4) . . . . ?
C18 C13 C14 C20 -175.5(2) . . . . ?
C18 C13 C14 C15 3.4(3) . . . . ?
C18 C17 C16 C15 2.7(4) . . . . ?
C27 C26 C32 C31 -61.9(3) . . . . ?
C27 C26 C32 C33 60.6(3) . . . . ?
C8 C7 C1 N1 -177.7(2) . . . . ?
C8 C7 C1 C2 4.3(3) . . . . ?
C8 C40 C39 C2 7.3(3) . . . . ?
C8 C37 C38 C2 8.2(3) . . . . ?
C10 N2 C25 C26 73.6(2) . . . . ?
C10 N2 C25 C30 -94.6(2) . . . . ?
C10 N2 C7 C1 -163.3(2) . . . . ?
C10 N2 C7 C8 14.0(2) . . . . ?
C32 C26 C27 C28 178.8(2) . . . . ?
C14 C13 C18 C23 178.0(2) . . . . ?
C14 C13 C18 C17 -3.5(3) . . . . ?
C12 C10 C9 C8 -90.1(2) . . . . ?
C29 C30 C35 C34 61.6(3) . . . . ?
C29 C30 C35 C36 -61.2(3) . . . . ?
C23 C18 C17 C16 179.1(3) . . . . ?
C9 C8 C40 C39 -178.2(2) . . . . ?
C9 C8 C37 C38 164.8(2) . . . . ?
C20 C14 C15 C16 178.8(2) . . . . ?
C35 C30 C29 C28 177.0(2) . . . . ?
C17 C18 C23 C22 57.0(3) . . . . ?
C17 C18 C23 C24 -65.9(3) . . . . ?
C17 C16 C15 C14 -2.9(4) . . . . ?
C40 C8 C9 C10 99.9(2) . . . . ?
C40 C8 C37 C38 -67.2(2) . . . . ?
C11 C10 C9 C8 146.4(2) . . . . ?
C15 C14 C20 C19 -59.8(3) . . . . ?
C15 C14 C20 C21 61.4(3) . . . . ?
C37 C8 C9 C10 -137.7(2) . . . . ?
C37 C8 C40 C39 56.7(2) . . . . ?
C38 C2 C39 C40 -66.2(3) . . . . ?
C38 C2 C3 C4 99.9(3) . . . . ?
C39 C2 C38 C37 55.5(2) . . . . ?
C39 C2 C3 C4 -136.8(2) . . . . ?
C4 N1 C13 C18 -94.8(2) . . . . ?
C4 N1 C13 C14 73.7(3) . . . . ?
C4 N1 C1 C7 -163.7(2) . . . . ?
C4 N1 C1 C2 14.4(2) . . . . ?
C3 C2 C38 C37 -178.4(2) . . . . ?
C3 C2 C39 C40 164.8(2) . . . . ?
C6 C4 C3 C2 147.0(2) . . . . ?
C5 C4 C3 C2 -89.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
