# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_cwru01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2011390'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H36 N2), 2(C12 H8 N), C4 H8 O'
_chemical_formula_sum            'C82 H96 N6 O'
_chemical_formula_weight         1181.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7938(2)
_cell_length_b                   14.3012(2)
_cell_length_c                   19.4614(2)
_cell_angle_alpha                78.6270(10)
_cell_angle_beta                 72.4790(10)
_cell_angle_gamma                74.7170(10)
_cell_volume                     3502.44(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.285
_cell_measurement_theta_min      3.230
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0715 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8964. 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    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56480
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.344
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11159
_reflns_number_total             12561
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.045
_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)+(0.0604P)²+1.6544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C22(H22), C22'(H22'), C34(H34), C34'(H34'), C25(H25), C25'(H25'),
 C37'(H37')
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 N1'(H1'), C5(H5), C5'(H5'), C15(H15), C3'(H3'), C14(H14), C11(H11), C3(H3),
 C14'(H14'), C32(H32), C18(H18), C8(H8), C15'(H15'), C2'(H2'), C8'(H8'), C2(H2),
  C11'(H11'), C9'(H9'), C19(H19), C30(H30), C10'(H10'), C31(H31), C30'(H30'),
 C10(H10), C9(H9), C18'(H18'), C20(H20), C20'(H20'), C19'(H19'), C31'(H31'),
 C32'(H32')
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C23'(H23D,H23E,H23F), C24(H24A,H24B,
 H24C), C24'(H24D,H24E,H24F), C35'(H35D,H35E,H35F), C36'(H36D,H36E,H36F),
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C39'(H39D,H39E,
 H39F), C35(H35A,H35B,H35C), C38'(H38D,H38E,H38F), C36(H36A,H36B,H36C),
 C26'(H26D,H26E,H26F), C27'(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N3 N 0.26594(9) 0.96667(8) 0.20847(6) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.35623(9) 0.98550(8) 0.27377(6) 0.0202(2) Uani 1 1 d . . . . .
N3' N 0.68406(9) 0.39776(8) 0.23107(6) 0.0231(2) Uani 1 1 d . . . . .
N2' N 0.78775(9) 0.45683(9) 0.26223(7) 0.0249(3) Uani 1 1 d . . . . .
N1 N 0.34116(10) 0.70269(9) 0.30999(7) 0.0254(3) Uani 1 1 d . . . . .
N1' N 0.97273(9) 0.25351(9) 0.14680(7) 0.0273(3) Uani 1 1 d . . . . .
H1' H 0.922195 0.282269 0.180941 0.033 Uiso 1 1 calc R . . . .
C6 C 0.39068(10) 0.55637(10) 0.37556(7) 0.0194(3) Uani 1 1 d . . . . .
C6' C 1.06256(10) 0.15433(10) 0.05932(7) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.35639(10) 0.53876(10) 0.31704(7) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.43599(10) 0.49463(10) 0.42799(7) 0.0201(3) Uani 1 1 d . . . . .
H5 H 0.441223 0.426178 0.432991 0.024 Uiso 1 1 calc R . . . .
C7' C 1.13122(11) 0.21006(10) 0.06703(7) 0.0211(3) Uani 1 1 d . . . . .
C12 C 0.32787(10) 0.63113(10) 0.27747(7) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.47349(10) 0.53241(10) 0.47290(7) 0.0208(3) Uani 1 1 d . . . . .
C5' C 1.07559(10) 0.08222(10) 0.01663(7) 0.0212(3) Uani 1 1 d . . . . .
H5' H 1.141052 0.062268 -0.016727 0.025 Uiso 1 1 calc R . . . .
C4' C 0.99369(11) 0.03909(10) 0.02232(7) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.38180(11) 0.65816(10) 0.36789(7) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.32060(11) 1.07799(10) 0.23994(7) 0.0238(3) Uani 1 1 d . . . . .
H15 H 0.334159 1.137722 0.244962 0.029 Uiso 1 1 calc R . . . .
C28 C 0.41839(11) 0.96475(9) 0.32477(7) 0.0215(3) Uani 1 1 d . . . . .
C1' C 0.96576(11) 0.18455(10) 0.10887(8) 0.0237(3) Uani 1 1 d . . . . .
C17' C 0.59757(11) 0.26223(10) 0.25289(8) 0.0240(3) Uani 1 1 d . . . . .
C16' C 0.63873(10) 0.33703(10) 0.20430(8) 0.0232(3) Uani 1 1 d . . . . .
O00M O 0.29406(13) 0.32082(12) 0.48840(9) 0.0673(4) Uani 1 1 d . . . . .
C17 C 0.27097(11) 0.89334(10) 0.10398(7) 0.0225(3) Uani 1 1 d . . . . .
C29 C 0.36797(12) 0.98048(10) 0.39711(8) 0.0247(3) Uani 1 1 d . . . . .
C3' C 0.89729(11) 0.07222(11) 0.07195(8) 0.0261(3) Uani 1 1 d . . . . .
H3' H 0.840515 0.043853 0.075932 0.031 Uiso 1 1 calc R . . . .
C16 C 0.21641(11) 0.92084(10) 0.17278(7) 0.0214(3) Uani 1 1 d . . . . .
C14 C 0.26325(11) 1.06614(10) 0.19879(7) 0.0241(3) Uani 1 1 d . . . . .
H14 H 0.227919 1.115781 0.169029 0.029 Uiso 1 1 calc R . . . .
C13 C 0.32288(10) 0.91472(10) 0.25518(7) 0.0209(3) Uani 1 1 d . . . . .
C21 C 0.11743(11) 0.90329(11) 0.20888(8) 0.0273(3) Uani 1 1 d . . . . .
C12' C 1.07244(11) 0.26960(10) 0.12201(8) 0.0234(3) Uani 1 1 d . . . . .
C33 C 0.52535(11) 0.92616(10) 0.30126(8) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.29673(11) 0.63987(11) 0.21404(8) 0.0268(3) Uani 1 1 d . . . . .
H11 H 0.274935 0.702131 0.188635 0.032 Uiso 1 1 calc R . . . .
C13' C 0.78678(11) 0.38206(10) 0.22868(8) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.46133(13) 0.63516(10) 0.46463(8) 0.0284(3) Uani 1 1 d . . . . .
H3 H 0.485076 0.662123 0.495803 0.034 Uiso 1 1 calc R . . . .
C14' C 0.62436(11) 0.47898(11) 0.26439(8) 0.0290(3) Uani 1 1 d . . . . .
H14' H 0.551455 0.503471 0.271589 0.035 Uiso 1 1 calc R . . . .
C32 C 0.58233(12) 0.90263(11) 0.35294(8) 0.0289(3) Uani 1 1 d . . . . .
H32 H 0.655382 0.877384 0.338480 0.035 Uiso 1 1 calc R . . . .
C29' C 0.92513(11) 0.54870(11) 0.22196(8) 0.0265(3) Uani 1 1 d . . . . .
C18 C 0.22349(12) 0.84629(11) 0.07126(8) 0.0270(3) Uani 1 1 d . . . . .
H18 H 0.258899 0.826122 0.024783 0.032 Uiso 1 1 calc R . . . .
C37 C 0.57932(12) 0.90379(11) 0.22385(8) 0.0292(3) Uani 1 1 d . . . . .
H37 H 0.529831 0.935136 0.193243 0.035 Uiso 1 1 calc R . . . .
C28' C 0.88086(11) 0.47528(11) 0.27094(8) 0.0263(3) Uani 1 1 d . . . . .
C8 C 0.35638(11) 0.45413(11) 0.29127(8) 0.0269(3) Uani 1 1 d . . . . .
H8 H 0.375012 0.391584 0.317375 0.032 Uiso 1 1 calc R . . . .
C15' C 0.68957(11) 0.51610(11) 0.28444(9) 0.0298(3) Uani 1 1 d . . . . .
H15' H 0.672179 0.571897 0.308968 0.036 Uiso 1 1 calc R . . . .
C22 C 0.38102(12) 0.90757(12) 0.06800(8) 0.0278(3) Uani 1 1 d . . . . .
H22 H 0.392136 0.959313 0.090870 0.033 Uiso 1 1 calc R . . . .
C2' C 0.88175(11) 0.14375(11) 0.11486(8) 0.0280(3) Uani 1 1 d . . . . .
H2' H 0.815856 0.164566 0.147492 0.034 Uiso 1 1 calc R . . . .
C8' C 1.23544(11) 0.21378(11) 0.03392(8) 0.0258(3) Uani 1 1 d . . . . .
H8' H 1.275525 0.175042 -0.003667 0.031 Uiso 1 1 calc R . . . .
C22' C 0.60880(12) 0.23926(11) 0.33000(8) 0.0290(3) Uani 1 1 d . . . . .
H22' H 0.611686 0.301239 0.344996 0.035 Uiso 1 1 calc R . . . .
C2 C 0.41664(13) 0.69794(10) 0.41345(8) 0.0297(3) Uani 1 1 d . . . . .
H2 H 0.409807 0.766528 0.409390 0.036 Uiso 1 1 calc R . . . .
C11' C 1.11676(12) 0.33114(11) 0.14489(8) 0.0283(3) Uani 1 1 d . . . . .
H11' H 1.077183 0.370767 0.182024 0.034 Uiso 1 1 calc R . . . .
C34 C 0.25090(13) 1.01901(12) 0.42199(8) 0.0317(3) Uani 1 1 d . . . . .
H34 H 0.226490 1.055354 0.378671 0.038 Uiso 1 1 calc R . . . .
C9' C 1.27930(12) 0.27459(11) 0.05662(8) 0.0305(3) Uani 1 1 d . . . . .
H9' H 1.350227 0.277246 0.034723 0.037 Uiso 1 1 calc R . . . .
C19 C 0.12545(12) 0.82863(12) 0.10564(9) 0.0315(3) Uani 1 1 d . . . . .
H19 H 0.093776 0.797024 0.082434 0.038 Uiso 1 1 calc R . . . .
C34' C 0.88117(12) 0.60231(11) 0.15845(8) 0.0289(3) Uani 1 1 d . . . . .
H34' H 0.804763 0.604081 0.173706 0.035 Uiso 1 1 calc R . . . .
C30 C 0.42851(13) 0.95423(11) 0.44652(8) 0.0291(3) Uani 1 1 d . . . . .
H30 H 0.396547 0.963141 0.496040 0.035 Uiso 1 1 calc R . . . .
C10' C 1.22019(12) 0.33237(11) 0.11161(9) 0.0313(3) Uani 1 1 d . . . . .
H10' H 1.252092 0.373505 0.126421 0.038 Uiso 1 1 calc R . . . .
C21' C 0.63275(12) 0.35828(11) 0.13240(8) 0.0308(3) Uani 1 1 d . . . . .
C31 C 0.53429(13) 0.91544(11) 0.42476(8) 0.0302(3) Uani 1 1 d . . . . .
H31 H 0.574124 0.897505 0.459390 0.036 Uiso 1 1 calc R . . . .
C33' C 0.92213(12) 0.42093(12) 0.32753(9) 0.0328(3) Uani 1 1 d . . . . .
C30' C 1.01332(12) 0.56747(12) 0.23258(9) 0.0316(3) Uani 1 1 d . . . . .
H30' H 1.045419 0.616564 0.200564 0.038 Uiso 1 1 calc R . . . .
C10 C 0.29876(12) 0.55488(12) 0.18959(8) 0.0306(3) Uani 1 1 d . . . . .
H10 H 0.279221 0.558960 0.146081 0.037 Uiso 1 1 calc R . . . .
C9 C 0.32892(12) 0.46279(12) 0.22739(9) 0.0320(3) Uani 1 1 d . . . . .
H9 H 0.330486 0.405619 0.208806 0.038 Uiso 1 1 calc R . . . .
C18' C 0.54804(12) 0.20845(11) 0.22736(9) 0.0308(3) Uani 1 1 d . . . . .
H18' H 0.519519 0.157032 0.258992 0.037 Uiso 1 1 calc R . . . .
C20 C 0.07320(12) 0.85660(12) 0.17346(9) 0.0323(3) Uani 1 1 d . . . . .
H20 H 0.005900 0.843794 0.196404 0.039 Uiso 1 1 calc R . . . .
C20' C 0.58225(14) 0.30207(13) 0.10973(9) 0.0376(4) Uani 1 1 d . . . . .
H20' H 0.577015 0.314486 0.061041 0.045 Uiso 1 1 calc R . . . .
C25 C 0.06044(12) 0.92994(13) 0.28479(9) 0.0347(4) Uani 1 1 d . . . . .
H25 H 0.101527 0.968220 0.298296 0.042 Uiso 1 1 calc R . . . .
C19' C 0.53976(13) 0.22873(13) 0.15681(9) 0.0366(4) Uani 1 1 d . . . . .
H19' H 0.504641 0.192022 0.140538 0.044 Uiso 1 1 calc R . . . .
C31' C 1.05500(12) 0.51592(13) 0.28889(9) 0.0369(4) Uani 1 1 d . . . . .
H31' H 1.114479 0.530630 0.295694 0.044 Uiso 1 1 calc R . . . .
C39 C 0.60444(13) 0.79285(13) 0.22236(9) 0.0373(4) Uani 1 1 d . . . . .
H39A H 0.652509 0.760507 0.252394 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.636834 0.778586 0.172246 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.539980 0.768684 0.241482 0.056 Uiso 1 1 calc GR . . . .
C32' C 1.01056(13) 0.44320(13) 0.33523(9) 0.0382(4) Uani 1 1 d . . . . .
H32' H 1.040802 0.407593 0.373137 0.046 Uiso 1 1 calc R . . . .
C38 C 0.67811(13) 0.94397(12) 0.19120(9) 0.0370(4) Uani 1 1 d . . . . .
H38A H 0.660628 1.014868 0.191781 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.708661 0.929496 0.141010 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.728348 0.913284 0.219883 0.056 Uiso 1 1 calc GR . . . .
C23' C 0.51818(13) 0.20105(12) 0.38478(9) 0.0378(4) Uani 1 1 d . . . . .
H23D H 0.452409 0.246247 0.380794 0.057 Uiso 1 1 calc GR . . . .
H23E H 0.525539 0.195868 0.434014 0.057 Uiso 1 1 calc GR . . . .
H23F H 0.518368 0.136489 0.374738 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.39926(15) 0.94159(14) -0.01335(8) 0.0399(4) Uani 1 1 d . . . . .
H24A H 0.388859 0.892078 -0.037190 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.470656 0.951149 -0.033767 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.349976 1.003399 -0.021353 0.060 Uiso 1 1 calc GR . . . .
C25' C 0.67664(15) 0.44058(13) 0.08086(9) 0.0420(4) Uani 1 1 d . . . . .
H25' H 0.709508 0.470927 0.107617 0.050 Uiso 1 1 calc R . . . .
C37' C 0.87645(14) 0.33857(13) 0.37850(10) 0.0402(4) Uani 1 1 d . . . . .
H37' H 0.810860 0.337825 0.366824 0.048 Uiso 1 1 calc R . . . .
C24' C 0.71155(14) 0.16622(14) 0.33221(10) 0.0426(4) Uani 1 1 d . . . . .
H24D H 0.710828 0.104502 0.317864 0.064 Uiso 1 1 calc GR . . . .
H24E H 0.720076 0.154554 0.381605 0.064 Uiso 1 1 calc GR . . . .
H24F H 0.769565 0.192798 0.298560 0.064 Uiso 1 1 calc GR . . . .
C35' C 0.89370(15) 0.70771(13) 0.13799(11) 0.0442(4) Uani 1 1 d . . . . .
H35D H 0.868151 0.740805 0.181641 0.066 Uiso 1 1 calc GR . . . .
H35E H 0.853543 0.741550 0.103001 0.066 Uiso 1 1 calc GR . . . .
H35F H 0.967466 0.708588 0.116148 0.066 Uiso 1 1 calc GR . . . .
C36' C 0.92853(16) 0.54716(14) 0.09219(10) 0.0450(4) Uani 1 1 d . . . . .
H36D H 1.003543 0.544715 0.075343 0.067 Uiso 1 1 calc GR . . . .
H36E H 0.895577 0.580907 0.053283 0.067 Uiso 1 1 calc GR . . . .
H36F H 0.916868 0.480493 0.105441 0.067 Uiso 1 1 calc GR . . . .
C23 C 0.45943(13) 0.81313(15) 0.08285(11) 0.0467(4) Uani 1 1 d . . . . .
H23A H 0.446695 0.793279 0.135388 0.070 Uiso 1 1 calc GR . . . .
H23B H 0.530318 0.824156 0.062837 0.070 Uiso 1 1 calc GR . . . .
H23C H 0.451490 0.761490 0.059855 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.05513(15) 0.83774(15) 0.33970(10) 0.0476(5) Uani 1 1 d . . . . .
H27A H 0.016609 0.797990 0.327005 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.019501 0.856111 0.388458 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.125889 0.799991 0.338863 0.071 Uiso 1 1 calc GR . . . .
C26 C -0.04821(15) 0.99387(17) 0.28798(11) 0.0555(5) Uani 1 1 d . . . . .
H26A H -0.042754 1.053023 0.252999 0.083 Uiso 1 1 calc GR . . . .
H26B H -0.080921 1.012135 0.337046 0.083 Uiso 1 1 calc GR . . . .
H26C H -0.090699 0.957495 0.275951 0.083 Uiso 1 1 calc GR . . . .
C39' C 0.84830(18) 0.35378(16) 0.45851(11) 0.0550(5) Uani 1 1 d . . . . .
H39D H 0.911177 0.355726 0.471298 0.082 Uiso 1 1 calc GR . . . .
H39E H 0.818432 0.299747 0.489120 0.082 Uiso 1 1 calc GR . . . .
H39F H 0.797290 0.415609 0.466273 0.082 Uiso 1 1 calc GR . . . .
C35 C 0.19602(15) 0.93418(16) 0.45215(12) 0.0514(5) Uani 1 1 d . . . . .
H35A H 0.212940 0.891287 0.414697 0.077 Uiso 1 1 calc GR . . . .
H35B H 0.120528 0.959676 0.466668 0.077 Uiso 1 1 calc GR . . . .
H35C H 0.219315 0.897049 0.494468 0.077 Uiso 1 1 calc GR . . . .
C38' C 0.95121(19) 0.24063(15) 0.36500(12) 0.0585(5) Uani 1 1 d . . . . .
H38D H 0.965807 0.231587 0.313961 0.088 Uiso 1 1 calc GR . . . .
H38E H 0.919629 0.187932 0.396246 0.088 Uiso 1 1 calc GR . . . .
H38F H 1.016343 0.239295 0.376098 0.088 Uiso 1 1 calc GR . . . .
C40 C 0.27457(17) 0.33693(16) 0.56149(13) 0.0584(5) Uani 1 1 d . . . . .
H40A H 0.274990 0.405218 0.564196 0.070 Uiso 1 1 calc R . . . .
H40B H 0.327234 0.292123 0.584688 0.070 Uiso 1 1 calc R . . . .
C41 C 0.16733(17) 0.31589(19) 0.59735(12) 0.0604(6) Uani 1 1 d . . . . .
H41A H 0.171630 0.245010 0.612759 0.072 Uiso 1 1 calc R . . . .
H41B H 0.131977 0.351272 0.640178 0.072 Uiso 1 1 calc R . . . .
C36 C 0.22109(17) 1.08937(17) 0.47851(12) 0.0589(6) Uani 1 1 d . . . . .
H36A H 0.237628 1.053622 0.523441 0.088 Uiso 1 1 calc GR . . . .
H36B H 0.146273 1.118390 0.488483 0.088 Uiso 1 1 calc GR . . . .
H36C H 0.260276 1.141208 0.459827 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.19945(19) 0.36665(19) 0.46943(12) 0.0621(6) Uani 1 1 d . . . . .
H43A H 0.193019 0.336134 0.430009 0.074 Uiso 1 1 calc R . . . .
H43B H 0.196770 0.437082 0.452745 0.074 Uiso 1 1 calc R . . . .
C42 C 0.11128(19) 0.35240(19) 0.53877(13) 0.0636(6) Uani 1 1 d . . . . .
H42A H 0.060544 0.414893 0.548272 0.076 Uiso 1 1 calc R . . . .
H42B H 0.074186 0.303928 0.534809 0.076 Uiso 1 1 calc R . . . .
C26' C 0.7592(2) 0.4039(2) 0.01560(12) 0.0738(8) Uani 1 1 d . . . . .
H26D H 0.815202 0.354670 0.031586 0.111 Uiso 1 1 calc GR . . . .
H26E H 0.787693 0.458595 -0.015272 0.111 Uiso 1 1 calc GR . . . .
H26F H 0.728673 0.374683 -0.012028 0.111 Uiso 1 1 calc GR . . . .
C27' C 0.5910(3) 0.5178(3) 0.0581(3) 0.167(2) Uani 1 1 d . . . . .
H27D H 0.546647 0.487082 0.042765 0.250 Uiso 1 1 calc GR . . . .
H27E H 0.621256 0.563208 0.017570 0.250 Uiso 1 1 calc GR . . . .
H27F H 0.549158 0.553649 0.099095 0.250 Uiso 1 1 calc GR . . . .
H1 H 0.3360(14) 0.7657(14) 0.2920(10) 0.034(5) Uiso 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
N3 C16 1.4422(17) . ?
N3 C14 1.3897(18) . ?
N3 C13 1.3606(17) . ?
N2 C15 1.3904(17) . ?
N2 C28 1.4390(17) . ?
N2 C13 1.3628(17) . ?
N3' C16' 1.4415(18) . ?
N3' C13' 1.3626(18) . ?
N3' C14' 1.3854(19) . ?
N2' C13' 1.3631(18) . ?
N2' C28' 1.4405(18) . ?
N2' C15' 1.3879(19) . ?
N1 C12 1.3806(18) . ?
N1 C1 1.3778(18) . ?
N1 H1 0.892(19) . ?
N1' H1' 0.8800 . ?
N1' C1' 1.3809(18) . ?
N1' C12' 1.3786(19) . ?
C6 C7 1.4438(19) . ?
C6 C5 1.3961(19) . ?
C6 C1 1.4099(19) . ?
C6' C7' 1.4441(19) . ?
C6' C5' 1.3916(19) . ?
C6' C1' 1.4087(19) . ?
C7 C12 1.4142(19) . ?
C7 C8 1.399(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.3888(19) . ?
C7' C12' 1.414(2) . ?
C7' C8' 1.398(2) . ?
C12 C11 1.398(2) . ?
C4 C4 1.493(3) 2_666 ?
C4 C3 1.4166(19) . ?
C5' H5' 0.9500 . ?
C5' C4' 1.3907(19) . ?
C4' C4' 1.491(3) 2_755 ?
C4' C3' 1.414(2) . ?
C1 C2 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.342(2) . ?
C28 C29 1.4032(19) . ?
C28 C33 1.398(2) . ?
C1' C2' 1.395(2) . ?
C17' C16' 1.400(2) . ?
C17' C22' 1.518(2) . ?
C17' C18' 1.392(2) . ?
C16' C21' 1.395(2) . ?
O00M C40 1.419(3) . ?
O00M C43 1.419(3) . ?
C17 C16 1.3996(19) . ?
C17 C18 1.393(2) . ?
C17 C22 1.5175(19) . ?
C29 C34 1.520(2) . ?
C29 C30 1.392(2) . ?
C3' H3' 0.9500 . ?
C3' C2' 1.380(2) . ?
C16 C21 1.398(2) . ?
C14 H14 0.9500 . ?
C21 C20 1.394(2) . ?
C21 C25 1.520(2) . ?
C12' C11' 1.396(2) . ?
C33 C32 1.395(2) . ?
C33 C37 1.522(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(2) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.337(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.380(2) . ?
C29' C28' 1.406(2) . ?
C29' C34' 1.522(2) . ?
C29' C30' 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(2) . ?
C37 H37 1.0000 . ?
C37 C39 1.536(2) . ?
C37 C38 1.529(2) . ?
C28' C33' 1.396(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C15' H15' 0.9500 . ?
C22 H22 1.0000 . ?
C22 C24 1.526(2) . ?
C22 C23 1.530(2) . ?
C2' H2' 0.9500 . ?
C8' H8' 0.9500 . ?
C8' C9' 1.381(2) . ?
C22' H22' 1.0000 . ?
C22' C23' 1.525(2) . ?
C22' C24' 1.530(2) . ?
C2 H2 0.9500 . ?
C11' H11' 0.9500 . ?
C11' C10' 1.381(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.525(2) . ?
C34 C36 1.529(2) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.400(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C34' H34' 1.0000 . ?
C34' C35' 1.523(2) . ?
C34' C36' 1.528(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(2) . ?
C10' H10' 0.9500 . ?
C21' C20' 1.395(2) . ?
C21' C25' 1.517(2) . ?
C31 H31 0.9500 . ?
C33' C32' 1.395(2) . ?
C33' C37' 1.524(2) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(2) . ?
C9 H9 0.9500 . ?
C18' H18' 0.9500 . ?
C18' C19' 1.379(2) . ?
C20 H20 0.9500 . ?
C20' H20' 0.9500 . ?
C20' C19' 1.380(2) . ?
C25 H25 1.0000 . ?
C25 C27 1.528(2) . ?
C25 C26 1.526(2) . ?
C19' H19' 0.9500 . ?
C31' H31' 0.9500 . ?
C31' C32' 1.380(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32' H32' 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25' H25' 1.0000 . ?
C25' C26' 1.504(3) . ?
C25' C27' 1.498(4) . ?
C37' H37' 1.0000 . ?
C37' C39' 1.532(3) . ?
C37' C38' 1.521(3) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.515(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.501(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.541(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 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
C14 N3 C16 125.02(11) . . ?
C13 N3 C16 122.35(11) . . ?
C13 N3 C14 112.63(11) . . ?
C15 N2 C28 125.06(11) . . ?
C13 N2 C15 112.40(11) . . ?
C13 N2 C28 122.51(11) . . ?
C13' N3' C16' 125.36(12) . . ?
C13' N3' C14' 112.63(12) . . ?
C14' N3' C16' 121.99(12) . . ?
C13' N2' C28' 123.92(12) . . ?
C13' N2' C15' 112.62(12) . . ?
C15' N2' C28' 123.41(12) . . ?
C12 N1 H1 125.8(12) . . ?
C1 N1 C12 108.43(11) . . ?
C1 N1 H1 124.8(12) . . ?
C1' N1' H1' 125.8 . . ?
C12' N1' H1' 125.8 . . ?
C12' N1' C1' 108.30(12) . . ?
C5 C6 C7 133.16(12) . . ?
C5 C6 C1 120.29(12) . . ?
C1 C6 C7 106.21(11) . . ?
C5' C6' C7' 133.60(13) . . ?
C5' C6' C1' 120.13(12) . . ?
C1' C6' C7' 106.25(12) . . ?
C12 C7 C6 106.44(12) . . ?
C8 C7 C6 133.71(13) . . ?
C8 C7 C12 119.51(13) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.58(12) . . ?
C4 C5 H5 119.7 . . ?
C12' C7' C6' 106.35(12) . . ?
C8' C7' C6' 134.08(13) . . ?
C8' C7' C12' 119.56(13) . . ?
N1 C12 C7 109.20(12) . . ?
N1 C12 C11 129.42(13) . . ?
C11 C12 C7 121.31(13) . . ?
C5 C4 C4 121.61(15) . 2_666 ?
C5 C4 C3 117.55(12) . . ?
C3 C4 C4 120.83(15) . 2_666 ?
C6' C5' H5' 119.7 . . ?
C4' C5' C6' 120.63(12) . . ?
C4' C5' H5' 119.7 . . ?
C5' C4' C4' 121.50(15) . 2_755 ?
C5' C4' C3' 117.62(12) . . ?
C3' C4' C4' 120.88(15) . 2_755 ?
N1 C1 C6 109.64(12) . . ?
N1 C1 C2 130.14(13) . . ?
C2 C1 C6 120.14(12) . . ?
N2 C15 H15 126.8 . . ?
C14 C15 N2 106.38(12) . . ?
C14 C15 H15 126.8 . . ?
C29 C28 N2 118.28(12) . . ?
C33 C28 N2 119.02(12) . . ?
C33 C28 C29 122.64(13) . . ?
N1' C1' C6' 109.67(12) . . ?
N1' C1' C2' 129.82(13) . . ?
C2' C1' C6' 120.49(13) . . ?
C16' C17' C22' 121.12(13) . . ?
C18' C17' C16' 117.53(13) . . ?
C18' C17' C22' 121.33(13) . . ?
C17' C16' N3' 118.31(12) . . ?
C21' C16' N3' 118.85(12) . . ?
C21' C16' C17' 122.76(13) . . ?
C43 O00M C40 104.70(17) . . ?
C16 C17 C22 121.61(12) . . ?
C18 C17 C16 117.68(13) . . ?
C18 C17 C22 120.58(13) . . ?
C28 C29 C34 121.69(13) . . ?
C30 C29 C28 117.36(14) . . ?
C30 C29 C34 120.86(13) . . ?
C4' C3' H3' 118.4 . . ?
C2' C3' C4' 123.16(13) . . ?
C2' C3' H3' 118.4 . . ?
C17 C16 N3 118.37(12) . . ?
C21 C16 N3 118.92(12) . . ?
C21 C16 C17 122.69(13) . . ?
N3 C14 H14 126.9 . . ?
C15 C14 N3 106.20(12) . . ?
C15 C14 H14 126.9 . . ?
N3 C13 N2 102.38(11) . . ?
C16 C21 C25 122.33(13) . . ?
C20 C21 C16 117.27(14) . . ?
C20 C21 C25 120.36(13) . . ?
N1' C12' C7' 109.40(12) . . ?
N1' C12' C11' 129.21(13) . . ?
C11' C12' C7' 121.37(13) . . ?
C28 C33 C37 122.81(12) . . ?
C32 C33 C28 117.46(13) . . ?
C32 C33 C37 119.62(13) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 C12 117.70(13) . . ?
C10 C11 H11 121.1 . . ?
N3' C13' N2' 102.02(12) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 C4 123.11(13) . . ?
C2 C3 H3 118.4 . . ?
N3' C14' H14' 126.8 . . ?
C15' C14' N3' 106.47(13) . . ?
C15' C14' H14' 126.8 . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.07(14) . . ?
C31 C32 H32 119.5 . . ?
C28' C29' C34' 121.41(13) . . ?
C30' C29' C28' 116.99(14) . . ?
C30' C29' C34' 121.55(13) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.73(14) . . ?
C19 C18 H18 119.6 . . ?
C33 C37 H37 108.1 . . ?
C33 C37 C39 109.44(12) . . ?
C33 C37 C38 112.62(13) . . ?
C39 C37 H37 108.1 . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 110.46(13) . . ?
C29' C28' N2' 117.84(13) . . ?
C33' C28' N2' 119.02(13) . . ?
C33' C28' C29' 123.13(13) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.03(13) . . ?
C9 C8 H8 120.5 . . ?
N2' C15' H15' 126.9 . . ?
C14' C15' N2' 106.26(13) . . ?
C14' C15' H15' 126.9 . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C24 112.62(13) . . ?
C17 C22 C23 109.74(13) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 111.03(14) . . ?
C23 C22 H22 107.8 . . ?
C1' C2' H2' 121.0 . . ?
C3' C2' C1' 117.96(13) . . ?
C3' C2' H2' 121.0 . . ?
C7' C8' H8' 120.5 . . ?
C9' C8' C7' 119.05(14) . . ?
C9' C8' H8' 120.5 . . ?
C17' C22' H22' 107.7 . . ?
C17' C22' C23' 113.58(13) . . ?
C17' C22' C24' 109.95(13) . . ?
C23' C22' H22' 107.7 . . ?
C23' C22' C24' 110.07(13) . . ?
C24' C22' H22' 107.7 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.29(13) . . ?
C3 C2 H2 120.9 . . ?
C12' C11' H11' 121.2 . . ?
C10' C11' C12' 117.64(14) . . ?
C10' C11' H11' 121.2 . . ?
C29 C34 H34 108.0 . . ?
C29 C34 C35 110.10(14) . . ?
C29 C34 C36 112.35(14) . . ?
C35 C34 H34 108.0 . . ?
C35 C34 C36 110.15(16) . . ?
C36 C34 H34 108.0 . . ?
C8' C9' H9' 119.7 . . ?
C8' C9' C10' 120.62(14) . . ?
C10' C9' H9' 119.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.46(14) . . ?
C20 C19 H19 119.8 . . ?
C29' C34' H34' 107.3 . . ?
C29' C34' C35' 113.33(13) . . ?
C29' C34' C36' 111.20(13) . . ?
C35' C34' H34' 107.3 . . ?
C35' C34' C36' 110.25(14) . . ?
C36' C34' H34' 107.3 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.14(14) . . ?
C31 C30 H30 119.4 . . ?
C11' C10' C9' 121.75(14) . . ?
C11' C10' H10' 119.1 . . ?
C9' C10' H10' 119.1 . . ?
C16' C21' C20' 117.28(14) . . ?
C16' C21' C25' 121.93(14) . . ?
C20' C21' C25' 120.78(15) . . ?
C32 C31 C30 120.31(13) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C28' C33' C37' 122.88(14) . . ?
C32' C33' C28' 117.08(14) . . ?
C32' C33' C37' 120.02(15) . . ?
C29' C30' H30' 119.4 . . ?
C31' C30' C29' 121.18(14) . . ?
C31' C30' H30' 119.4 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.58(14) . . ?
C9 C10 H10 119.2 . . ?
C8 C9 C10 120.80(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C17' C18' H18' 119.5 . . ?
C19' C18' C17' 120.95(14) . . ?
C19' C18' H18' 119.5 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.17(14) . . ?
C19 C20 H20 119.4 . . ?
C21' C20' H20' 119.4 . . ?
C19' C20' C21' 121.13(15) . . ?
C19' C20' H20' 119.4 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C27 110.43(14) . . ?
C21 C25 C26 111.97(14) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 110.93(15) . . ?
C18' C19' C20' 120.34(15) . . ?
C18' C19' H19' 119.8 . . ?
C20' C19' H19' 119.8 . . ?
C30' C31' H31' 119.9 . . ?
C32' C31' C30' 120.29(15) . . ?
C32' C31' H31' 119.9 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33' C32' H32' 119.3 . . ?
C31' C32' C33' 121.30(16) . . ?
C31' C32' H32' 119.3 . . ?
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 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21' C25' H25' 107.9 . . ?
C26' C25' C21' 111.87(16) . . ?
C26' C25' H25' 107.9 . . ?
C27' C25' C21' 110.43(17) . . ?
C27' C25' H25' 107.9 . . ?
C27' C25' C26' 110.8(3) . . ?
C33' C37' H37' 107.7 . . ?
C33' C37' C39' 112.32(15) . . ?
C39' C37' H37' 107.7 . . ?
C38' C37' C33' 110.10(15) . . ?
C38' C37' H37' 107.7 . . ?
C38' C37' C39' 111.09(16) . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37' C39' H39D 109.5 . . ?
C37' C39' H39E 109.5 . . ?
C37' C39' H39F 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 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 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38E 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
O00M C40 H40A 111.0 . . ?
O00M C40 H40B 111.0 . . ?
O00M C40 C41 103.72(19) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 C40 103.57(19) . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O00M C43 H43A 110.5 . . ?
O00M C43 H43B 110.5 . . ?
O00M C43 C42 106.18(19) . . ?
H43A C43 H43B 108.7 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C41 C42 C43 103.55(19) . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
C25' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?

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

data_pro156_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2011391'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H36 N2), C18 H16 N2'
_chemical_formula_sum            'C72 H88 N6'
_chemical_formula_weight         1037.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.2815(2)
_cell_length_b                   10.7523(3)
_cell_length_c                   23.4308(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.3400(10)
_cell_angle_gamma                90
_cell_volume                     3085.27(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.217
_cell_measurement_theta_min      3.784
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0562 before and 0.0370 after correction. The Ratio of minimum to maximum transmission is 0.8959. 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    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.215
_diffrn_reflns_theta_min         3.784
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4642
_reflns_number_total             5642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.025
_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)+(0.0629P)²+1.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1307
_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: H34(0.5) H34A(0.5) C36'(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
 C35'(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
 C35(0.5) H35D(0.5) H35E(0.5) H35F(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C31(H31), C34(H34), C34(H34A), C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C1(H1A), C9(H9), C14(H14), C16(H16), C27(H27), C28(H28),
 C5(H5), C29(H29), C8(H8), C23(H23), C22(H22), C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C11(H11A,H11B,
 H11C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C36'(H36A,H36B,H36C),
 C35'(H35A,H35B,H35C), C36(H36D,H36E,H36F), C35(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.27913(10) 0.30076(12) 0.63287(5) 0.0276(3) Uani 1 1 d . . . . .
N3 N 0.39438(10) 0.35877(12) 0.69941(5) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.57681(11) 0.17361(15) 0.58339(6) 0.0388(4) Uani 1 1 d . . . . .
C25 C 0.49506(12) 0.38564(14) 0.73306(6) 0.0264(3) Uani 1 1 d . . . . .
C13 C 0.19296(11) 0.14131(15) 0.56969(6) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.54045(12) 0.08703(15) 0.54111(6) 0.0293(3) Uani 1 1 d . . . . .
C18 C 0.22999(12) 0.26349(15) 0.57746(6) 0.0275(3) Uani 1 1 d . . . . .
C3 C 0.58335(12) -0.03301(15) 0.54004(7) 0.0300(3) Uani 1 1 d . . . . .
H3 H 0.640449 -0.056373 0.567564 0.036 Uiso 1 1 calc R . . . .
C30 C 0.54426(13) 0.50169(15) 0.72684(7) 0.0311(4) Uani 1 1 d . . . . .
C15 C 0.13982(13) 0.19474(17) 0.47131(7) 0.0341(4) Uani 1 1 d . . . . .
H15 H 0.110000 0.170428 0.434405 0.041 Uiso 1 1 calc R . . . .
C17 C 0.22052(13) 0.35300(16) 0.53436(7) 0.0348(4) Uani 1 1 d . . . . .
C24 C 0.38913(12) 0.30890(14) 0.64573(6) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.45609(12) 0.11856(15) 0.50056(7) 0.0298(3) Uani 1 1 d . . . . .
H1A H 0.425325 0.199610 0.500792 0.036 Uiso 1 1 calc R . . . .
C9 C 0.76984(13) 0.16392(16) 0.56529(7) 0.0322(4) Uani 1 1 d . . . . .
H9 H 0.754486 0.108350 0.534200 0.039 Uiso 1 1 calc R . . . .
C4 C 0.68507(12) 0.20600(15) 0.59661(6) 0.0283(3) Uani 1 1 d . . . . .
C26 C 0.53811(13) 0.29500(15) 0.77078(7) 0.0301(3) Uani 1 1 d . . . . .
C14 C 0.14712(12) 0.10935(16) 0.51547(6) 0.0304(3) Uani 1 1 d . . . . .
H14 H 0.120405 0.027327 0.508740 0.036 Uiso 1 1 calc R . . . .
C16 C 0.17569(14) 0.31536(17) 0.48057(7) 0.0371(4) Uani 1 1 d . . . . .
H16 H 0.169773 0.373461 0.449949 0.044 Uiso 1 1 calc R . . . .
C27 C 0.63506(14) 0.32335(17) 0.80317(7) 0.0358(4) Uani 1 1 d . . . . .
H27 H 0.667367 0.262956 0.828758 0.043 Uiso 1 1 calc R . . . .
C10 C 0.20480(12) 0.04556(16) 0.61736(7) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.211906 0.092307 0.654350 0.038 Uiso 1 1 calc R . . . .
C28 C 0.68457(14) 0.43737(18) 0.79863(7) 0.0388(4) Uani 1 1 d . . . . .
H28 H 0.749837 0.455371 0.821523 0.047 Uiso 1 1 calc R . . . .
C5 C 0.71081(14) 0.28698(16) 0.64213(7) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.654724 0.315948 0.664561 0.042 Uiso 1 1 calc R . . . .
C29 C 0.64003(14) 0.52576(16) 0.76104(7) 0.0365(4) Uani 1 1 d . . . . .
H29 H 0.675047 0.604105 0.758396 0.044 Uiso 1 1 calc R . . . .
C8 C 0.87591(14) 0.20221(18) 0.57902(8) 0.0401(4) Uani 1 1 d . . . . .
H8 H 0.932875 0.172125 0.557476 0.048 Uiso 1 1 calc R . . . .
C31 C 0.48430(15) 0.16880(16) 0.77584(8) 0.0392(4) Uani 1 1 d . . . . .
H31 H 0.405345 0.178318 0.762741 0.047 Uiso 1 1 calc R . . . .
C23 C 0.29262(14) 0.38084(19) 0.71870(7) 0.0426(4) Uani 1 1 d . . . . .
H23 H 0.277389 0.415140 0.754601 0.051 Uiso 1 1 calc R . . . .
C22 C 0.21989(14) 0.3443(2) 0.67673(7) 0.0436(5) Uani 1 1 d . . . . .
H22 H 0.142622 0.347499 0.676951 0.052 Uiso 1 1 calc R . . . .
C34 C 0.49715(16) 0.59830(17) 0.68486(8) 0.0427(4) Uani 1 1 d . . . . .
H34 H 0.449587 0.552685 0.655310 0.051 Uiso 0.5 1 calc R . P A 1
H34A H 0.418675 0.579680 0.673622 0.051 Uiso 0.5 1 calc R . P B 2
C6 C 0.81703(15) 0.32533(18) 0.65485(8) 0.0444(4) Uani 1 1 d . . . . .
H6 H 0.833142 0.381464 0.685652 0.053 Uiso 1 1 calc R . . . .
C7 C 0.89999(15) 0.2834(2) 0.62352(9) 0.0482(5) Uani 1 1 d . . . . .
H7 H 0.972978 0.310150 0.632527 0.058 Uiso 1 1 calc R . . . .
C19 C 0.25399(18) 0.48756(18) 0.54448(8) 0.0509(5) Uani 1 1 d . . . . .
H19 H 0.278232 0.497212 0.585953 0.061 Uiso 1 1 calc R . . . .
C32 C 0.53360(18) 0.07438(18) 0.73651(8) 0.0495(5) Uani 1 1 d . . . . .
H32A H 0.525414 0.104594 0.696957 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.495728 -0.005423 0.739085 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.611292 0.063345 0.748239 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.10621(17) -0.0383(2) 0.61908(10) 0.0599(6) Uani 1 1 d . . . . .
H12A H 0.040879 0.012423 0.622933 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.116674 -0.094912 0.651814 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.097214 -0.086740 0.583608 0.090 Uiso 1 1 calc GR . . . .
C33 C 0.4905(2) 0.1205(2) 0.83709(9) 0.0671(7) Uani 1 1 d . . . . .
H33A H 0.566585 0.101346 0.849649 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.446187 0.045000 0.838824 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.462749 0.184080 0.862210 0.101 Uiso 1 1 calc GR . . . .
C11 C 0.30809(19) -0.0282(3) 0.61383(10) 0.0725(8) Uani 1 1 d . . . . .
H11A H 0.303949 -0.075824 0.578076 0.109 Uiso 1 1 calc GR . . . .
H11B H 0.317046 -0.085351 0.646411 0.109 Uiso 1 1 calc GR . . . .
H11C H 0.370605 0.028626 0.614688 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.1577(2) 0.5749(2) 0.53090(11) 0.0692(7) Uani 1 1 d . . . . .
H21A H 0.138045 0.574703 0.489578 0.104 Uiso 1 1 calc GR . . . .
H21B H 0.177948 0.659404 0.543306 0.104 Uiso 1 1 calc GR . . . .
H21C H 0.095122 0.546844 0.551107 0.104 Uiso 1 1 calc GR . . . .
C20 C 0.3484(2) 0.5225(3) 0.51016(17) 0.0979(11) Uani 1 1 d . . . . .
H20A H 0.411768 0.470693 0.522056 0.147 Uiso 1 1 calc GR . . . .
H20B H 0.366810 0.610234 0.516753 0.147 Uiso 1 1 calc GR . . . .
H20C H 0.327978 0.509140 0.469378 0.147 Uiso 1 1 calc GR . . . .
C36' C 0.4202(5) 0.6830(5) 0.7181(2) 0.0743(16) Uani 0.5 1 d . . P C 1
H36A H 0.360132 0.633030 0.731157 0.111 Uiso 0.5 1 calc GR . P C 1
H36B H 0.390486 0.749323 0.692798 0.111 Uiso 0.5 1 calc GR . P C 1
H36C H 0.461672 0.719903 0.751285 0.111 Uiso 0.5 1 calc GR . P C 1
C35' C 0.5739(4) 0.6694(4) 0.6545(2) 0.0573(12) Uani 0.5 1 d . . P C 1
H35A H 0.615782 0.724408 0.681311 0.086 Uiso 0.5 1 calc GR . P C 1
H35B H 0.534286 0.719446 0.624736 0.086 Uiso 0.5 1 calc GR . P C 1
H35C H 0.623911 0.612692 0.636704 0.086 Uiso 0.5 1 calc GR . P C 1
C36 C 0.5097(6) 0.7335(4) 0.7080(2) 0.0784(17) Uani 0.5 1 d . . P C 2
H36D H 0.471087 0.741654 0.742908 0.118 Uiso 0.5 1 calc GR . P C 2
H36E H 0.478507 0.791778 0.679009 0.118 Uiso 0.5 1 calc GR . P C 2
H36F H 0.587236 0.752297 0.716598 0.118 Uiso 0.5 1 calc GR . P C 2
C35 C 0.5651(5) 0.5977(6) 0.6307(2) 0.0682(14) Uani 0.5 1 d . . P C 2
H35D H 0.641763 0.615982 0.642271 0.102 Uiso 0.5 1 calc GR . P C 2
H35E H 0.536198 0.660971 0.603522 0.102 Uiso 0.5 1 calc GR . P C 2
H35F H 0.559711 0.515611 0.612477 0.102 Uiso 0.5 1 calc GR . P C 2
H1 H 0.5276(16) 0.2190(19) 0.5991(8) 0.043(5) Uiso 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
N2 C18 1.4464(18) . ?
N2 C24 1.3645(19) . ?
N2 C22 1.385(2) . ?
N3 C25 1.4445(18) . ?
N3 C24 1.3643(19) . ?
N3 C23 1.381(2) . ?
N1 C2 1.407(2) . ?
N1 C4 1.387(2) . ?
N1 H1 0.88(2) . ?
C25 C30 1.399(2) . ?
C25 C26 1.393(2) . ?
C13 C18 1.398(2) . ?
C13 C14 1.393(2) . ?
C13 C10 1.518(2) . ?
C2 C3 1.395(2) . ?
C2 C1 1.394(2) . ?
C18 C17 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C1 1.384(2) 3_656 ?
C30 C29 1.396(2) . ?
C30 C34 1.515(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(2) . ?
C15 C16 1.382(3) . ?
C17 C16 1.396(2) . ?
C17 C19 1.518(3) . ?
C1 H1A 0.9500 . ?
C9 H9 0.9500 . ?
C9 C4 1.394(2) . ?
C9 C8 1.381(2) . ?
C4 C5 1.395(2) . ?
C26 C27 1.396(2) . ?
C26 C31 1.518(2) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.376(3) . ?
C10 H10 1.0000 . ?
C10 C12 1.513(2) . ?
C10 C11 1.503(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C29 H29 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.374(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.527(3) . ?
C31 C33 1.523(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.337(2) . ?
C22 H22 0.9500 . ?
C34 H34 1.0000 . ?
C34 H34A 1.0000 . ?
C34 C36' 1.563(5) . ?
C34 C35' 1.443(5) . ?
C34 C36 1.555(5) . ?
C34 C35 1.571(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(3) . ?
C7 H7 0.9500 . ?
C19 H19 1.0000 . ?
C19 C21 1.525(3) . ?
C19 C20 1.508(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36' H36A 0.9800 . ?
C36' H36B 0.9800 . ?
C36' H36C 0.9800 . ?
C35' H35A 0.9800 . ?
C35' H35B 0.9800 . ?
C35' H35C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 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
C24 N2 C18 123.71(12) . . ?
C24 N2 C22 112.42(13) . . ?
C22 N2 C18 123.56(13) . . ?
C24 N3 C25 124.09(12) . . ?
C24 N3 C23 112.86(13) . . ?
C23 N3 C25 123.05(13) . . ?
C2 N1 H1 118.0(13) . . ?
C4 N1 C2 124.83(14) . . ?
C4 N1 H1 116.5(13) . . ?
C30 C25 N3 118.71(13) . . ?
C26 C25 N3 118.33(14) . . ?
C26 C25 C30 122.96(14) . . ?
C18 C13 C10 121.98(13) . . ?
C14 C13 C18 117.11(15) . . ?
C14 C13 C10 120.89(15) . . ?
C3 C2 N1 121.64(15) . . ?
C1 C2 N1 119.92(15) . . ?
C1 C2 C3 118.37(14) . . ?
C13 C18 N2 119.14(14) . . ?
C17 C18 N2 117.74(14) . . ?
C17 C18 C13 123.12(14) . . ?
C2 C3 H3 119.5 . . ?
C1 C3 C2 120.95(15) 3_656 . ?
C1 C3 H3 119.5 3_656 . ?
C25 C30 C34 122.18(15) . . ?
C29 C30 C25 117.22(15) . . ?
C29 C30 C34 120.61(16) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.31(15) . . ?
C16 C15 H15 119.8 . . ?
C18 C17 C16 117.35(16) . . ?
C18 C17 C19 122.57(15) . . ?
C16 C17 C19 120.06(16) . . ?
N3 C24 N2 101.87(12) . . ?
C2 C1 H1A 119.7 . . ?
C3 C1 C2 120.68(15) 3_656 . ?
C3 C1 H1A 119.7 3_656 . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C4 120.64(15) . . ?
N1 C4 C9 122.87(14) . . ?
N1 C4 C5 119.06(14) . . ?
C9 C4 C5 118.05(14) . . ?
C25 C26 C27 117.34(15) . . ?
C25 C26 C31 121.90(14) . . ?
C27 C26 C31 120.74(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.20(16) . . ?
C15 C14 H14 119.4 . . ?
C15 C16 C17 120.86(16) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.07(16) . . ?
C28 C27 H27 119.5 . . ?
C13 C10 H10 107.1 . . ?
C12 C10 C13 113.06(14) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 C13 110.57(14) . . ?
C11 C10 H10 107.1 . . ?
C11 C10 C12 111.57(19) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.44(15) . . ?
C29 C28 H28 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.53(16) . . ?
C6 C5 H5 119.7 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.96(16) . . ?
C28 C29 H29 119.5 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.73(17) . . ?
C7 C8 H8 119.6 . . ?
C26 C31 H31 107.6 . . ?
C26 C31 C32 110.64(15) . . ?
C26 C31 C33 112.80(15) . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C33 C31 C32 110.38(16) . . ?
N3 C23 H23 126.9 . . ?
C22 C23 N3 106.23(14) . . ?
C22 C23 H23 126.9 . . ?
N2 C22 H22 126.7 . . ?
C23 C22 N2 106.61(15) . . ?
C23 C22 H22 126.7 . . ?
C30 C34 H34 106.7 . . ?
C30 C34 H34A 110.3 . . ?
C30 C34 C36' 106.9(2) . . ?
C30 C34 C36 113.1(2) . . ?
C30 C34 C35 108.8(2) . . ?
C36' C34 H34 106.7 . . ?
C35' C34 C30 116.9(3) . . ?
C35' C34 H34 106.7 . . ?
C35' C34 C36' 112.3(3) . . ?
C36 C34 H34A 110.3 . . ?
C36 C34 C35 104.0(4) . . ?
C35 C34 H34A 110.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.86(17) . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.17(16) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C17 C19 H19 107.9 . . ?
C17 C19 C21 110.98(18) . . ?
C21 C19 H19 107.9 . . ?
C20 C19 C17 111.35(18) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 110.6(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C36' H36A 109.5 . . ?
C34 C36' H36B 109.5 . . ?
C34 C36' H36C 109.5 . . ?
H36A C36' H36B 109.5 . . ?
H36A C36' H36C 109.5 . . ?
H36B C36' H36C 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 . . ?
C34 C36 H36D 109.5 . . ?
C34 C36 H36E 109.5 . . ?
C34 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C34 C35 H35D 109.5 . . ?
C34 C35 H35E 109.5 . . ?
C34 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?

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

data_pro172_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2011392'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N2'
_chemical_formula_sum            'C24 H18 N2'
_chemical_formula_weight         334.40
_chemical_absolute_configuration ad
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.7054(2)
_cell_length_b                   9.9914(2)
_cell_length_c                   17.4974(3)
_cell_angle_alpha                98.0950(10)
_cell_angle_beta                 90.7670(10)
_cell_angle_gamma                90.0300(10)
_cell_volume                     1679.67(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8850.
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    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46621
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.389
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                10562
_reflns_number_total             11741
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 4757 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.054
_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)+(0.0780P)²+0.1836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N2A(H2AA), N2B(H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N2C(H2C), N1A(H1A), N1C(H1C), N1B(H1B), N1(H1), C8A(H8A), C10C(H10C),
 C10(H10), C10B(H10B), C24(H24), C11B(H11B), C24B(H24B), C24C(H24C), C17A(H17A),
  C8B(H8B), C8C(H8C), C24A(H24A), C10A(H10A), C5A(H5A), C8(H8), C11A(H11A),
 C11(H11), C2C(H2CA), C5(H5), C17B(H17B), C11C(H11C), C2(H2A), C20B(H20B),
 C5C(H5C), C5B(H5B), C3B(H3B), C20(H20), C20A(H20A), C14(H14), C17C(H17C),
 C2B(H2BA), C23A(H23A), C23B(H23B), C17(H17), C15C(H15C), C23(H23), C18C(H18C),
 C14C(H14C), C3C(H3C), C3A(H3A), C3(H3), C23C(H23C), C20C(H20C), C15(H15),
 C4A(H4A), C2A(H2AB), C21A(H21A), C4B(H4B), C4(H4), C18A(H18A), C18B(H18B),
 C4C(H4C), C21C(H21C), C21(H21), C15A(H15A), C14B(H14B), C22(H22), C21B(H21B),
 C14A(H14A), C15B(H15B), C22C(H22C), C22B(H22B), C18(H18), C22A(H22A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.7456(3) 1.1946(3) 0.24595(16) 0.0190(6) Uani 1 1 d . . . . .
H2 H 0.777478 1.265823 0.227483 0.023 Uiso 1 1 calc R . . . .
N2C N 0.2449(3) -0.3112(3) 0.24627(16) 0.0199(6) Uani 1 1 d . . . . .
H2C H 0.274719 -0.392602 0.228360 0.024 Uiso 1 1 calc R . . . .
N2A N 0.7683(3) 0.6964(3) 0.25121(16) 0.0187(6) Uani 1 1 d . . . . .
H2AA H 0.847073 0.694813 0.226774 0.022 Uiso 1 1 d R . . . .
N2B N 0.2686(3) 0.1888(3) 0.25081(16) 0.0190(6) Uani 1 1 d . . . . .
H2B H 0.347358 0.179474 0.226306 0.023 Uiso 1 1 d R . . . .
N1A N 0.9355(3) 0.5817(3) 0.79375(15) 0.0194(6) Uani 1 1 d . . . . .
H1A H 0.990180 0.526348 0.814714 0.023 Uiso 1 1 calc R . . . .
N1C N 0.4385(3) 0.0961(3) 0.77985(15) 0.0186(6) Uani 1 1 d . . . . .
H1C H 0.484975 0.168144 0.800512 0.022 Uiso 1 1 calc R . . . .
N1B N 0.4365(3) 0.5720(3) 0.79390(16) 0.0206(6) Uani 1 1 d . . . . .
H1B H 0.491231 0.637655 0.814943 0.025 Uiso 1 1 calc R . . . .
N1 N 0.9389(3) 1.0523(3) 0.77998(15) 0.0203(6) Uani 1 1 d . . . . .
H1 H 0.985081 0.990200 0.800551 0.024 Uiso 1 1 calc R . . . .
C19B C 0.1724(3) 0.2445(3) 0.20437(18) 0.0159(6) Uani 1 1 d . . . . .
C19 C 0.6601(3) 1.1098(3) 0.19667(18) 0.0165(6) Uani 1 1 d . . . . .
C19A C 0.6732(3) 0.6153(3) 0.20501(18) 0.0158(6) Uani 1 1 d . . . . .
C19C C 0.1621(3) -0.2492(3) 0.19613(18) 0.0167(6) Uani 1 1 d . . . . .
C1A C 0.8371(3) 0.6645(3) 0.83238(19) 0.0176(7) Uani 1 1 d . . . . .
C16 C 0.7877(3) 1.1811(3) 0.32160(18) 0.0158(6) Uani 1 1 d . . . . .
C16A C 0.7960(3) 0.6907(3) 0.33013(18) 0.0158(6) Uani 1 1 d . . . . .
C1C C 0.3488(3) 0.0235(3) 0.81859(19) 0.0175(7) Uani 1 1 d . . . . .
C9A C 0.8862(3) 0.6644(3) 0.56890(18) 0.0156(6) Uani 1 1 d . . . . .
C6A C 0.7736(3) 0.7417(3) 0.77980(18) 0.0153(6) Uani 1 1 d . . . . .
C16C C 0.2869(3) -0.2603(3) 0.32183(18) 0.0164(6) Uani 1 1 d . . . . .
C8A C 0.8124(3) 0.7310(3) 0.63097(18) 0.0150(6) Uani 1 1 d . . . . .
H8A H 0.746059 0.797581 0.622644 0.018 Uiso 1 1 calc R . . . .
C10C C 0.4945(3) 0.0087(3) 0.56937(19) 0.0193(7) Uani 1 1 d . . . . .
H10C H 0.542421 0.035983 0.527145 0.023 Uiso 1 1 calc R . . . .
C10 C 0.9948(3) 1.0356(3) 0.56968(19) 0.0193(7) Uani 1 1 d . . . . .
H10 H 1.042873 0.987273 0.527571 0.023 Uiso 1 1 calc R . . . .
C12A C 0.9339(3) 0.5998(3) 0.71709(18) 0.0170(6) Uani 1 1 d . . . . .
C9 C 0.9039(3) 1.1408(3) 0.55544(18) 0.0173(6) Uani 1 1 d . . . . .
C7C C 0.3590(3) -0.0780(3) 0.69210(18) 0.0155(6) Uani 1 1 d . . . . .
C12B C 0.4347(3) 0.5166(3) 0.71682(18) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.8497(3) 1.1453(3) 0.81888(19) 0.0189(7) Uani 1 1 d . . . . .
C6B C 0.2740(3) 0.4059(3) 0.77937(18) 0.0151(6) Uani 1 1 d . . . . .
C9C C 0.4038(3) -0.1032(3) 0.55549(18) 0.0158(6) Uani 1 1 d . . . . .
C10B C 0.4879(3) 0.4818(3) 0.58375(19) 0.0185(7) Uani 1 1 d . . . . .
H10B H 0.541288 0.503679 0.542095 0.022 Uiso 1 1 calc R . . . .
C24 C 0.5816(3) 1.0048(3) 0.21940(19) 0.0202(7) Uani 1 1 d . . . . .
H24 H 0.587076 0.986876 0.271246 0.024 Uiso 1 1 calc R . . . .
C7A C 0.8364(3) 0.6993(3) 0.70562(18) 0.0154(6) Uani 1 1 d . . . . .
C1B C 0.3390(3) 0.5083(3) 0.83237(19) 0.0182(7) Uani 1 1 d . . . . .
C7B C 0.3357(3) 0.4120(3) 0.70493(18) 0.0152(6) Uani 1 1 d . . . . .
C11B C 0.5130(3) 0.5504(3) 0.65651(19) 0.0208(7) Uani 1 1 d . . . . .
H11B H 0.581787 0.618798 0.665156 0.025 Uiso 1 1 calc R . . . .
C24B C 0.0845(3) 0.3517(3) 0.2312(2) 0.0198(7) Uani 1 1 d . . . . .
H24B H 0.087868 0.390110 0.284015 0.024 Uiso 1 1 calc R . . . .
C12 C 0.9439(3) 1.0730(3) 0.70306(19) 0.0183(7) Uani 1 1 d . . . . .
C24C C 0.0790(3) -0.1366(3) 0.21954(19) 0.0193(7) Uani 1 1 d . . . . .
H24C H 0.079984 -0.096515 0.272114 0.023 Uiso 1 1 calc R . . . .
C17A C 0.9306(3) 0.6733(3) 0.35624(19) 0.0201(7) Uani 1 1 d . . . . .
H17A H 1.003525 0.663017 0.320232 0.024 Uiso 1 1 calc R . . . .
C8B C 0.3116(3) 0.3443(3) 0.63052(18) 0.0153(6) Uani 1 1 d . . . . .
H8B H 0.244736 0.274122 0.622078 0.018 Uiso 1 1 calc R . . . .
C16B C 0.2961(3) 0.2343(3) 0.32943(18) 0.0156(6) Uani 1 1 d . . . . .
C6 C 0.7977(3) 1.2296(3) 0.76635(19) 0.0174(7) Uani 1 1 d . . . . .
C8C C 0.3395(3) -0.1487(3) 0.61777(18) 0.0157(6) Uani 1 1 d . . . . .
H8C H 0.282944 -0.227178 0.609871 0.019 Uiso 1 1 calc R . . . .
C12C C 0.4440(3) 0.0377(3) 0.70287(19) 0.0173(6) Uani 1 1 d . . . . .
C6C C 0.2982(3) -0.0879(3) 0.76652(19) 0.0169(6) Uani 1 1 d . . . . .
C9B C 0.3858(3) 0.3800(3) 0.56845(18) 0.0157(6) Uani 1 1 d . . . . .
C13A C 0.8558(3) 0.6832(3) 0.48816(18) 0.0165(6) Uani 1 1 d . . . . .
C24A C 0.5824(3) 0.5257(3) 0.2328(2) 0.0203(7) Uani 1 1 d . . . . .
H24A H 0.583052 0.517257 0.286156 0.024 Uiso 1 1 calc R . . . .
C10A C 0.9873(3) 0.5696(3) 0.58427(19) 0.0179(6) Uani 1 1 d . . . . .
H10A H 1.040475 0.527205 0.542518 0.021 Uiso 1 1 calc R . . . .
C5A C 0.6701(3) 0.8331(3) 0.80556(19) 0.0190(7) Uani 1 1 d . . . . .
H5A H 0.626766 0.885983 0.771122 0.023 Uiso 1 1 calc R . . . .
C13C C 0.3691(3) -0.1615(3) 0.47478(18) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.8391(3) 1.2168(3) 0.61774(18) 0.0163(6) Uani 1 1 d . . . . .
H8 H 0.781950 1.290920 0.609735 0.020 Uiso 1 1 calc R . . . .
C11A C 1.0125(3) 0.5357(3) 0.65646(19) 0.0201(7) Uani 1 1 d . . . . .
H11A H 1.080733 0.471000 0.664866 0.024 Uiso 1 1 calc R . . . .
C11 C 1.0159(3) 1.0010(3) 0.64262(19) 0.0210(7) Uani 1 1 d . . . . .
H11 H 1.077525 0.930591 0.651170 0.025 Uiso 1 1 calc R . . . .
C2C C 0.3064(3) 0.0474(3) 0.89511(19) 0.0210(7) Uani 1 1 d . . . . .
H2CA H 0.339864 0.123061 0.929329 0.025 Uiso 1 1 calc R . . . .
C13B C 0.3559(3) 0.3212(3) 0.48754(18) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.8587(3) 1.1833(3) 0.69206(18) 0.0163(6) Uani 1 1 d . . . . .
C5 C 0.7062(3) 1.3326(3) 0.79262(19) 0.0198(7) Uani 1 1 d . . . . .
H5 H 0.672379 1.391733 0.758731 0.024 Uiso 1 1 calc R . . . .
C17B C 0.4302(3) 0.2637(3) 0.35585(19) 0.0199(7) Uani 1 1 d . . . . .
H17B H 0.503278 0.255453 0.319914 0.024 Uiso 1 1 calc R . . . .
C11C C 0.5157(3) 0.0798(3) 0.64221(19) 0.0197(7) Uani 1 1 d . . . . .
H11C H 0.577072 0.154686 0.650540 0.024 Uiso 1 1 calc R . . . .
C2 C 0.8076(4) 1.1595(3) 0.8955(2) 0.0233(7) Uani 1 1 d . . . . .
H2A H 0.840860 1.100726 0.929780 0.028 Uiso 1 1 calc R . . . .
C20B C 0.1652(4) 0.1922(3) 0.12582(19) 0.0230(7) Uani 1 1 d . . . . .
H20B H 0.225025 0.120752 0.106028 0.028 Uiso 1 1 calc R . . . .
C5C C 0.2061(3) -0.1780(3) 0.79264(19) 0.0200(7) Uani 1 1 d . . . . .
H5C H 0.172328 -0.253940 0.758803 0.024 Uiso 1 1 calc R . . . .
C5B C 0.1702(3) 0.3266(3) 0.80495(19) 0.0189(7) Uani 1 1 d . . . . .
H5B H 0.126080 0.257560 0.770274 0.023 Uiso 1 1 calc R . . . .
C3B C 0.1978(3) 0.4519(3) 0.93330(19) 0.0222(7) Uani 1 1 d . . . . .
H3B H 0.170330 0.465925 0.985723 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8695(3) 1.1589(3) 0.47472(18) 0.0160(6) Uani 1 1 d . . . . .
C20 C 0.6491(4) 1.1334(3) 0.11954(19) 0.0228(7) Uani 1 1 d . . . . .
H20 H 0.702350 1.203032 0.102478 0.027 Uiso 1 1 calc R . . . .
C20A C 0.6712(4) 0.6223(3) 0.12524(19) 0.0220(7) Uani 1 1 d . . . . .
H20A H 0.733236 0.681222 0.104723 0.026 Uiso 1 1 calc R . . . .
C14 C 0.8455(3) 1.2843(3) 0.45083(18) 0.0187(6) Uani 1 1 d . . . . .
H14 H 0.856511 1.363957 0.487081 0.022 Uiso 1 1 calc R . . . .
C17C C 0.3062(3) -0.3479(3) 0.37592(18) 0.0181(7) Uani 1 1 d . . . . .
H17C H 0.292039 -0.442138 0.361397 0.022 Uiso 1 1 calc R . . . .
C2B C 0.3006(4) 0.5319(3) 0.90952(19) 0.0225(7) Uani 1 1 d . . . . .
H2BA H 0.343805 0.600800 0.944723 0.027 Uiso 1 1 calc R . . . .
C23A C 0.4913(3) 0.4490(3) 0.1828(2) 0.0239(7) Uani 1 1 d . . . . .
H23A H 0.429764 0.388904 0.202754 0.029 Uiso 1 1 calc R . . . .
C23B C -0.0069(4) 0.4017(3) 0.1812(2) 0.0242(7) Uani 1 1 d . . . . .
H23B H -0.065403 0.474606 0.200434 0.029 Uiso 1 1 calc R . . . .
C17 C 0.8151(3) 1.0545(3) 0.34323(19) 0.0209(7) Uani 1 1 d . . . . .
H17 H 0.806779 0.975300 0.306423 0.025 Uiso 1 1 calc R . . . .
C15C C 0.3128(3) -0.1221(3) 0.34360(19) 0.0198(7) Uani 1 1 d . . . . .
H15C H 0.302922 -0.061130 0.306877 0.024 Uiso 1 1 calc R . . . .
C23 C 0.4957(3) 0.9268(3) 0.1666(2) 0.0228(7) Uani 1 1 d . . . . .
H23 H 0.444437 0.854886 0.182563 0.027 Uiso 1 1 calc R . . . .
C18C C 0.3461(3) -0.2987(3) 0.45102(18) 0.0178(6) Uani 1 1 d . . . . .
H18C H 0.357974 -0.360339 0.487257 0.021 Uiso 1 1 calc R . . . .
C14C C 0.3526(3) -0.0750(3) 0.41853(19) 0.0208(7) Uani 1 1 d . . . . .
H14C H 0.369374 0.018990 0.432596 0.025 Uiso 1 1 calc R . . . .
C3C C 0.2142(4) -0.0424(3) 0.9196(2) 0.0237(7) Uani 1 1 d . . . . .
H3C H 0.183500 -0.028362 0.971418 0.028 Uiso 1 1 calc R . . . .
C3A C 0.6955(3) 0.7686(3) 0.9333(2) 0.0222(7) Uani 1 1 d . . . . .
H3A H 0.667362 0.779635 0.985565 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7155(4) 1.2623(3) 0.9199(2) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.686022 1.275144 0.972018 0.029 Uiso 1 1 calc R . . . .
C23C C -0.0049(3) -0.0830(3) 0.1663(2) 0.0229(7) Uani 1 1 d . . . . .
H23C H -0.059420 -0.005682 0.182896 0.027 Uiso 1 1 calc R . . . .
C20C C 0.1580(4) -0.3061(3) 0.11815(19) 0.0231(7) Uani 1 1 d . . . . .
H20C H 0.214525 -0.381602 0.100761 0.028 Uiso 1 1 calc R . . . .
C15 C 0.8062(3) 1.2960(3) 0.37575(18) 0.0186(7) Uani 1 1 d . . . . .
H15 H 0.791666 1.382915 0.361085 0.022 Uiso 1 1 calc R . . . .
C4A C 0.6317(3) 0.8455(3) 0.88151(19) 0.0211(7) Uani 1 1 d . . . . .
H4A H 0.560826 0.907127 0.899366 0.025 Uiso 1 1 calc R . . . .
C2A C 0.7986(3) 0.6772(3) 0.90938(19) 0.0214(7) Uani 1 1 d . . . . .
H2AB H 0.841461 0.624935 0.944306 0.026 Uiso 1 1 calc R . . . .
C21A C 0.5798(4) 0.5445(3) 0.0764(2) 0.0251(7) Uani 1 1 d . . . . .
H21A H 0.580161 0.550533 0.022698 0.030 Uiso 1 1 calc R . . . .
C4B C 0.1332(3) 0.3504(3) 0.88145(19) 0.0212(7) Uani 1 1 d . . . . .
H4B H 0.062706 0.297121 0.899394 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6653(3) 1.3477(3) 0.86876(19) 0.0229(7) Uani 1 1 d . . . . .
H4 H 0.601998 1.417129 0.886768 0.028 Uiso 1 1 calc R . . . .
C18A C 0.9593(3) 0.6708(3) 0.43350(19) 0.0202(7) Uani 1 1 d . . . . .
H18A H 1.052002 0.660374 0.449692 0.024 Uiso 1 1 calc R . . . .
C18B C 0.4594(3) 0.3045(3) 0.43297(18) 0.0203(7) Uani 1 1 d . . . . .
H18B H 0.552343 0.321616 0.449126 0.024 Uiso 1 1 calc R . . . .
C4C C 0.1649(4) -0.1548(3) 0.8686(2) 0.0232(7) Uani 1 1 d . . . . .
H4C H 0.102214 -0.215683 0.886836 0.028 Uiso 1 1 calc R . . . .
C21C C 0.0720(4) -0.2528(4) 0.0663(2) 0.0262(8) Uani 1 1 d . . . . .
H21C H 0.069093 -0.293599 0.013912 0.031 Uiso 1 1 calc R . . . .
C21 C 0.5614(4) 1.0563(4) 0.0684(2) 0.0263(8) Uani 1 1 d . . . . .
H21 H 0.553941 1.074620 0.016719 0.032 Uiso 1 1 calc R . . . .
C15A C 0.6916(3) 0.7112(3) 0.38531(19) 0.0192(7) Uani 1 1 d . . . . .
H15A H 0.600090 0.728729 0.369618 0.023 Uiso 1 1 calc R . . . .
C14B C 0.2206(3) 0.2872(3) 0.46169(18) 0.0195(7) Uani 1 1 d . . . . .
H14B H 0.147958 0.294637 0.497918 0.023 Uiso 1 1 calc R . . . .
C22 C 0.4837(4) 0.9523(3) 0.0912(2) 0.0254(8) Uani 1 1 d . . . . .
H22 H 0.423586 0.899666 0.055558 0.030 Uiso 1 1 calc R . . . .
C21B C 0.0722(4) 0.2431(4) 0.0765(2) 0.0270(8) Uani 1 1 d . . . . .
H21B H 0.068486 0.205516 0.023582 0.032 Uiso 1 1 calc R . . . .
C14A C 0.7213(3) 0.7060(3) 0.46261(18) 0.0197(7) Uani 1 1 d . . . . .
H14A H 0.649015 0.718038 0.499009 0.024 Uiso 1 1 calc R . . . .
C15B C 0.1913(3) 0.2433(3) 0.38468(19) 0.0196(7) Uani 1 1 d . . . . .
H15B H 0.099495 0.218938 0.368935 0.024 Uiso 1 1 calc R . . . .
C22C C -0.0101(4) -0.1410(3) 0.0894(2) 0.0255(8) Uani 1 1 d . . . . .
H22C H -0.068504 -0.104992 0.053411 0.031 Uiso 1 1 calc R . . . .
C22B C -0.0156(4) 0.3485(3) 0.1036(2) 0.0257(8) Uani 1 1 d . . . . .
H22B H -0.079808 0.383180 0.069964 0.031 Uiso 1 1 calc R . . . .
C18 C 0.8546(3) 1.0449(3) 0.41850(19) 0.0221(7) Uani 1 1 d . . . . .
H18 H 0.872136 0.958005 0.432608 0.027 Uiso 1 1 calc R . . . .
C22A C 0.4880(4) 0.4580(3) 0.1045(2) 0.0258(8) Uani 1 1 d . . . . .
H22A H 0.424189 0.406020 0.070953 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 H2 0.8800 . ?
N2 C19 1.387(4) . ?
N2 C16 1.405(4) . ?
N2C H2C 0.8800 . ?
N2C C19C 1.390(4) . ?
N2C C16C 1.403(4) . ?
N2A H2AA 0.8800 . ?
N2A C19A 1.399(4) . ?
N2A C16A 1.412(4) . ?
N2B H2B 0.8800 . ?
N2B C19B 1.396(4) . ?
N2B C16B 1.409(4) . ?
N1A H1A 0.8800 . ?
N1A C1A 1.383(4) . ?
N1A C12A 1.378(4) . ?
N1C H1C 0.8800 . ?
N1C C1C 1.377(4) . ?
N1C C12C 1.392(4) . ?
N1B H1B 0.8800 . ?
N1B C12B 1.384(4) . ?
N1B C1B 1.375(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.384(4) . ?
N1 C12 1.391(4) . ?
C19B C24B 1.402(4) . ?
C19B C20B 1.401(5) . ?
C19 C24 1.401(4) . ?
C19 C20 1.405(4) . ?
C19A C24A 1.395(5) . ?
C19A C20A 1.407(4) . ?
C19C C24C 1.402(4) . ?
C19C C20C 1.402(4) . ?
C1A C6A 1.416(4) . ?
C1A C2A 1.392(5) . ?
C16 C17 1.395(4) . ?
C16 C15 1.392(4) . ?
C16A C17A 1.397(5) . ?
C16A C15A 1.404(4) . ?
C1C C6C 1.419(4) . ?
C1C C2C 1.394(5) . ?
C9A C8A 1.398(4) . ?
C9A C13A 1.477(4) . ?
C9A C10A 1.414(4) . ?
C6A C7A 1.450(4) . ?
C6A C5A 1.394(4) . ?
C16C C17C 1.388(4) . ?
C16C C15C 1.401(4) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.403(4) . ?
C10C H10C 0.9500 . ?
C10C C9C 1.415(4) . ?
C10C C11C 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.420(4) . ?
C10 C11 1.381(5) . ?
C12A C7A 1.406(4) . ?
C12A C11A 1.396(5) . ?
C9 C8 1.395(4) . ?
C9 C13 1.483(4) . ?
C7C C8C 1.400(4) . ?
C7C C12C 1.409(4) . ?
C7C C6C 1.453(4) . ?
C12B C7B 1.411(4) . ?
C12B C11B 1.388(5) . ?
C1 C6 1.420(4) . ?
C1 C2 1.395(5) . ?
C6B C1B 1.422(4) . ?
C6B C7B 1.450(4) . ?
C6B C5B 1.397(4) . ?
C9C C8C 1.393(4) . ?
C9C C13C 1.484(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.377(5) . ?
C10B C9B 1.415(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(5) . ?
C1B C2B 1.393(5) . ?
C7B C8B 1.397(4) . ?
C11B H11B 0.9500 . ?
C24B H24B 0.9500 . ?
C24B C23B 1.380(5) . ?
C12 C11 1.390(5) . ?
C12 C7 1.411(4) . ?
C24C H24C 0.9500 . ?
C24C C23C 1.392(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.380(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.398(4) . ?
C16B C17B 1.393(4) . ?
C16B C15B 1.407(4) . ?
C6 C7 1.451(4) . ?
C6 C5 1.391(5) . ?
C8C H8C 0.9500 . ?
C12C C11C 1.390(5) . ?
C6C C5C 1.393(5) . ?
C9B C13B 1.479(4) . ?
C13A C18A 1.390(4) . ?
C13A C14A 1.403(4) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.387(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.372(5) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.374(5) . ?
C13C C18C 1.392(4) . ?
C13C C14C 1.406(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(4) . ?
C11A H11A 0.9500 . ?
C11 H11 0.9500 . ?
C2C H2CA 0.9500 . ?
C2C C3C 1.381(5) . ?
C13B C18B 1.389(4) . ?
C13B C14B 1.409(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.379(5) . ?
C11C H11C 0.9500 . ?
C2 H2A 0.9500 . ?
C2 C3 1.388(5) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.386(5) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.381(5) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.379(5) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.383(5) . ?
C3B C4B 1.403(5) . ?
C13 C14 1.394(4) . ?
C13 C18 1.403(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.386(4) . ?
C2B H2BA 0.9500 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.385(5) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C15C H15C 0.9500 . ?
C15C C14C 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(5) . ?
C18C H18C 0.9500 . ?
C14C H14C 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.411(5) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.405(5) . ?
C3A C2A 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(5) . ?
C23C H23C 0.9500 . ?
C23C C22C 1.389(5) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.385(5) . ?
C15 H15 0.9500 . ?
C4A H4A 0.9500 . ?
C2A H2AB 0.9500 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.384(5) . ?
C4B H4B 0.9500 . ?
C4 H4 0.9500 . ?
C18A H18A 0.9500 . ?
C18B H18B 0.9500 . ?
C4C H4C 0.9500 . ?
C21C H21C 0.9500 . ?
C21C C22C 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.387(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.383(4) . ?
C22 H22 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.390(5) . ?
C14A H14A 0.9500 . ?
C15B H15B 0.9500 . ?
C22C H22C 0.9500 . ?
C22B H22B 0.9500 . ?
C18 H18 0.9500 . ?
C22A H22A 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
C19 N2 H2 115.9 . . ?
C19 N2 C16 128.2(3) . . ?
C16 N2 H2 115.9 . . ?
C19C N2C H2C 115.9 . . ?
C19C N2C C16C 128.2(3) . . ?
C16C N2C H2C 115.9 . . ?
C19A N2A H2AA 108.7 . . ?
C19A N2A C16A 125.5(3) . . ?
C16A N2A H2AA 108.6 . . ?
C19B N2B H2B 108.6 . . ?
C19B N2B C16B 125.8(3) . . ?
C16B N2B H2B 108.6 . . ?
C1A N1A H1A 125.5 . . ?
C12A N1A H1A 125.5 . . ?
C12A N1A C1A 109.0(2) . . ?
C1C N1C H1C 125.3 . . ?
C1C N1C C12C 109.3(3) . . ?
C12C N1C H1C 125.3 . . ?
C12B N1B H1B 125.4 . . ?
C1B N1B H1B 125.4 . . ?
C1B N1B C12B 109.2(3) . . ?
C1 N1 H1 125.5 . . ?
C1 N1 C12 109.0(3) . . ?
C12 N1 H1 125.5 . . ?
N2B C19B C24B 124.0(3) . . ?
N2B C19B C20B 118.1(3) . . ?
C20B C19B C24B 117.9(3) . . ?
N2 C19 C24 124.2(3) . . ?
N2 C19 C20 117.6(3) . . ?
C24 C19 C20 118.2(3) . . ?
N2A C19A C20A 117.9(3) . . ?
C24A C19A N2A 124.1(3) . . ?
C24A C19A C20A 118.0(3) . . ?
N2C C19C C24C 123.8(3) . . ?
N2C C19C C20C 117.8(3) . . ?
C24C C19C C20C 118.3(3) . . ?
N1A C1A C6A 108.8(3) . . ?
N1A C1A C2A 129.5(3) . . ?
C2A C1A C6A 121.6(3) . . ?
C17 C16 N2 121.3(3) . . ?
C15 C16 N2 119.7(3) . . ?
C15 C16 C17 119.0(3) . . ?
C17A C16A N2A 120.6(3) . . ?
C17A C16A C15A 117.9(3) . . ?
C15A C16A N2A 121.4(3) . . ?
N1C C1C C6C 108.6(3) . . ?
N1C C1C C2C 129.7(3) . . ?
C2C C1C C6C 121.7(3) . . ?
C8A C9A C13A 122.3(3) . . ?
C8A C9A C10A 118.2(3) . . ?
C10A C9A C13A 119.3(3) . . ?
C1A C6A C7A 106.2(3) . . ?
C5A C6A C1A 119.4(3) . . ?
C5A C6A C7A 134.3(3) . . ?
C17C C16C N2C 119.9(3) . . ?
C17C C16C C15C 119.0(3) . . ?
C15C C16C N2C 121.2(3) . . ?
C9A C8A H8A 120.1 . . ?
C9A C8A C7A 119.8(3) . . ?
C7A C8A H8A 120.1 . . ?
C9C C10C H10C 118.9 . . ?
C11C C10C H10C 118.9 . . ?
C11C C10C C9C 122.3(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C9 122.3(3) . . ?
N1A C12A C7A 109.3(3) . . ?
N1A C12A C11A 129.1(3) . . ?
C11A C12A C7A 121.6(3) . . ?
C10 C9 C13 119.4(3) . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 C13 121.3(3) . . ?
C8C C7C C12C 119.5(3) . . ?
C8C C7C C6C 133.8(3) . . ?
C12C C7C C6C 106.4(3) . . ?
N1B C12B C7B 109.3(3) . . ?
N1B C12B C11B 129.4(3) . . ?
C11B C12B C7B 121.4(3) . . ?
N1 C1 C6 108.6(3) . . ?
N1 C1 C2 129.5(3) . . ?
C2 C1 C6 121.8(3) . . ?
C1B C6B C7B 106.5(3) . . ?
C5B C6B C1B 119.6(3) . . ?
C5B C6B C7B 133.9(3) . . ?
C10C C9C C13C 119.4(3) . . ?
C8C C9C C10C 119.1(3) . . ?
C8C C9C C13C 121.3(3) . . ?
C11B C10B H10B 118.6 . . ?
C11B C10B C9B 122.7(3) . . ?
C9B C10B H10B 118.6 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C8A C7A C6A 133.7(3) . . ?
C8A C7A C12A 119.6(3) . . ?
C12A C7A C6A 106.6(3) . . ?
N1B C1B C6B 108.8(3) . . ?
N1B C1B C2B 130.0(3) . . ?
C2B C1B C6B 121.2(3) . . ?
C12B C7B C6B 106.3(3) . . ?
C8B C7B C12B 119.6(3) . . ?
C8B C7B C6B 134.0(3) . . ?
C12B C11B H11B 121.0 . . ?
C10B C11B C12B 117.9(3) . . ?
C10B C11B H11B 121.0 . . ?
C19B C24B H24B 119.8 . . ?
C23B C24B C19B 120.4(3) . . ?
C23B C24B H24B 119.8 . . ?
N1 C12 C7 109.2(3) . . ?
C11 C12 N1 129.0(3) . . ?
C11 C12 C7 121.8(3) . . ?
C19C C24C H24C 119.8 . . ?
C23C C24C C19C 120.5(3) . . ?
C23C C24C H24C 119.8 . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A C16A 121.1(3) . . ?
C18A C17A H17A 119.5 . . ?
C7B C8B H8B 120.0 . . ?
C7B C8B C9B 120.0(3) . . ?
C9B C8B H8B 120.0 . . ?
C17B C16B N2B 120.8(3) . . ?
C17B C16B C15B 117.6(3) . . ?
C15B C16B N2B 121.5(3) . . ?
C1 C6 C7 106.9(3) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C7 133.9(3) . . ?
C7C C8C H8C 120.2 . . ?
C9C C8C C7C 119.5(3) . . ?
C9C C8C H8C 120.2 . . ?
N1C C12C C7C 108.9(3) . . ?
C11C C12C N1C 129.4(3) . . ?
C11C C12C C7C 121.8(3) . . ?
C1C C6C C7C 106.7(3) . . ?
C5C C6C C1C 119.4(3) . . ?
C5C C6C C7C 133.8(3) . . ?
C10B C9B C13B 119.1(3) . . ?
C8B C9B C10B 118.3(3) . . ?
C8B C9B C13B 122.5(3) . . ?
C18A C13A C9A 120.7(3) . . ?
C18A C13A C14A 117.5(3) . . ?
C14A C13A C9A 121.7(3) . . ?
C19A C24A H24A 119.8 . . ?
C23A C24A C19A 120.4(3) . . ?
C23A C24A H24A 119.8 . . ?
C9A C10A H10A 118.4 . . ?
C11A C10A C9A 123.3(3) . . ?
C11A C10A H10A 118.4 . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A C6A 119.0(3) . . ?
C4A C5A H5A 120.5 . . ?
C18C C13C C9C 123.8(3) . . ?
C18C C13C C14C 116.8(3) . . ?
C14C C13C C9C 119.4(3) . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C12A C11A H11A 121.3 . . ?
C10A C11A C12A 117.4(3) . . ?
C10A C11A H11A 121.3 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C1C C2C H2CA 121.1 . . ?
C3C C2C C1C 117.9(3) . . ?
C3C C2C H2CA 121.1 . . ?
C18B C13B C9B 121.1(3) . . ?
C18B C13B C14B 117.3(3) . . ?
C14B C13B C9B 121.5(3) . . ?
C12 C7 C6 106.3(3) . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C6 133.8(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C16B C17B H17B 119.2 . . ?
C18B C17B C16B 121.5(3) . . ?
C18B C17B H17B 119.2 . . ?
C10C C11C C12C 117.6(3) . . ?
C10C C11C H11C 121.2 . . ?
C12C C11C H11C 121.2 . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2A 121.1 . . ?
C19B C20B H20B 119.5 . . ?
C21B C20B C19B 121.0(3) . . ?
C21B C20B H20B 119.5 . . ?
C6C C5C H5C 120.6 . . ?
C4C C5C C6C 118.8(3) . . ?
C4C C5C H5C 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B C6B 118.8(3) . . ?
C4B C5B H5B 120.6 . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.2(3) . . ?
C4B C3B H3B 119.4 . . ?
C14 C13 C9 123.7(3) . . ?
C14 C13 C18 116.8(3) . . ?
C18 C13 C9 119.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A C19A 120.7(3) . . ?
C21A C20A H20A 119.6 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C16C C17C H17C 119.8 . . ?
C18C C17C C16C 120.5(3) . . ?
C18C C17C H17C 119.8 . . ?
C1B C2B H2BA 121.0 . . ?
C3B C2B C1B 118.0(3) . . ?
C3B C2B H2BA 121.0 . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A C24A 121.4(3) . . ?
C22A C23A H23A 119.3 . . ?
C24B C23B H23B 119.1 . . ?
C24B C23B C22B 121.8(3) . . ?
C22B C23B H23B 119.1 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16C C15C H15C 120.1 . . ?
C14C C15C C16C 119.8(3) . . ?
C14C C15C H15C 120.1 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C13C C18C H18C 119.1 . . ?
C17C C18C C13C 121.8(3) . . ?
C17C C18C H18C 119.1 . . ?
C13C C14C H14C 118.9 . . ?
C15C C14C C13C 122.1(3) . . ?
C15C C14C H14C 118.9 . . ?
C2C C3C H3C 119.6 . . ?
C2C C3C C4C 120.9(3) . . ?
C4C C3C H3C 119.6 . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C2A C3A C4A 121.2(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C24C C23C H23C 119.5 . . ?
C22C C23C C24C 121.0(3) . . ?
C22C C23C H23C 119.5 . . ?
C19C C20C H20C 119.8 . . ?
C21C C20C C19C 120.3(3) . . ?
C21C C20C H20C 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C5A C4A C3A 121.2(3) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C1A C2A H2AB 121.2 . . ?
C3A C2A C1A 117.6(3) . . ?
C3A C2A H2AB 121.2 . . ?
C20A C21A H21A 119.5 . . ?
C20A C21A C22A 121.0(3) . . ?
C22A C21A H21A 119.5 . . ?
C5B C4B C3B 121.2(3) . . ?
C5B C4B H4B 119.4 . . ?
C3B C4B H4B 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C17A C18A C13A 121.6(3) . . ?
C17A C18A H18A 119.2 . . ?
C13A C18A H18A 119.2 . . ?
C13B C18B H18B 119.3 . . ?
C17B C18B C13B 121.5(3) . . ?
C17B C18B H18B 119.3 . . ?
C5C C4C C3C 121.3(3) . . ?
C5C C4C H4C 119.4 . . ?
C3C C4C H4C 119.4 . . ?
C20C C21C H21C 119.3 . . ?
C20C C21C C22C 121.4(3) . . ?
C22C C21C H21C 119.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A C16A 120.4(3) . . ?
C14A C15A H15A 119.8 . . ?
C13B C14B H14B 119.3 . . ?
C15B C14B C13B 121.4(3) . . ?
C15B C14B H14B 119.3 . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C20B C21B H21B 119.6 . . ?
C20B C21B C22B 120.9(3) . . ?
C22B C21B H21B 119.6 . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A C13A 121.4(3) . . ?
C15A C14A H14A 119.3 . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B C16B 120.6(3) . . ?
C14B C15B H15B 119.7 . . ?
C23C C22C C21C 118.5(3) . . ?
C23C C22C H22C 120.7 . . ?
C21C C22C H22C 120.7 . . ?
C23B C22B C21B 118.1(3) . . ?
C23B C22B H22B 120.9 . . ?
C21B C22B H22B 120.9 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(3) . . ?
C17 C18 H18 118.9 . . ?
C23A C22A H22A 120.8 . . ?
C21A C22A C23A 118.4(3) . . ?
C21A C22A H22A 120.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
