# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_TFBM
_database_code_depnum_ccdc_archive 'CCDC 1912119'
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The diffraction of the needlelike crystal was very weak. 
No diffraction was observed past 0.9 A although the explosure 
time was increased to 200 s per degree, and the data was trimmed.
;
_vrf_PLAT089_1                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.14 Note  
RESPONSE: The diffraction of the needlelike crystal was very weak. 
No diffraction was observed past 0.9 A although the explosure 
time was increased to 200 s per degree, and the data was trimmed.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01476 Ang.  
RESPONSE: The diffraction of the needlelike crystal was very weak. 
No diffraction was observed past 0.9 A although the explosure 
time was increased to 200 s per degree, and the data was trimmed.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 O4'
_chemical_formula_sum            'C46 H38 O4'
_chemical_formula_weight         654.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   17.0286(10)
_cell_length_b                   17.0286(10)
_cell_length_c                   12.7776(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3705.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1668
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      23.19

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5808
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7883
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.875
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_full        23.249
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             2599
_reflns_number_gt                1483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_max     0.962
_reflns_Friedel_fraction_full    0.962

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1946P)²+0.6589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 477 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2599
_refine_ls_number_parameters     306
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.3318
_refine_ls_wR_factor_gt          0.2256
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5291(5) 0.5291(5) 0.0000 0.054(3) Uani 1 2 d S T P . .
C2 C 0.4539(6) 0.5483(6) 0.0312(7) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.3955(6) 0.4894(6) 0.0313(8) 0.062(3) Uani 1 1 d . . . . .
C4 C 0.4138(6) 0.4138(6) 0.0000 0.061(4) Uani 1 2 d S T P . .
C5 C 0.5917(6) 0.5917(6) 0.0000 0.055(3) Uani 1 2 d S T P . .
C6 C 0.6406(6) 0.6001(6) 0.0873(8) 0.061(3) Uani 1 1 d . . . . .
C7 C 0.7005(6) 0.6600(6) 0.0857(8) 0.064(3) Uani 1 1 d D . . . .
C8 C 0.7079(6) 0.7079(6) 0.0000 0.065(4) Uani 1 2 d S T P A .
C9 C 0.4328(6) 0.6317(6) 0.0647(9) 0.072(3) Uani 1 1 d . . . . .
H9A H 0.4797 0.6650 0.0609 0.107 Uiso 1 1 calc R U . . .
H9B H 0.4130 0.6310 0.1367 0.107 Uiso 1 1 calc R U . . .
H9C H 0.3922 0.6526 0.0181 0.107 Uiso 1 1 calc R U . . .
C10 C 0.1618(7) 0.5440(9) 0.1334(11) 0.091(4) Uani 1 1 d . . . . .
C11 C 0.2167(7) 0.5175(8) 0.2055(10) 0.082(4) Uani 1 1 d . . . . .
H11A H 0.2032 0.5121 0.2772 0.099 Uiso 1 1 calc R U . . .
C12 C 0.2925(7) 0.4988(7) 0.1706(8) 0.077(3) Uani 1 1 d . . . . .
H12A H 0.3300 0.4790 0.2189 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3137(6) 0.5090(6) 0.0660(8) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.2583(7) 0.5372(8) -0.0036(10) 0.089(4) Uani 1 1 d . . . . .
H14A H 0.2720 0.5449 -0.0749 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1823(7) 0.5543(9) 0.0303(11) 0.100(4) Uani 1 1 d . . . . .
H15A H 0.1446 0.5733 -0.0182 0.120 Uiso 1 1 calc R U . . .
C16 C 0.0816(9) 0.5646(11) 0.1673(17) 0.127(6) Uani 1 1 d . . . . .
H16A H 0.0467 0.5848 0.1159 0.152 Uiso 1 1 calc R U . . .
C17 C 0.3499(6) 0.3499(6) 0.0000 0.084(5) Uani 1 2 d S T P . .
H17A H 0.3597 0.3129 0.0573 0.126 Uiso 0.5 1 calc R U P . .
H17B H 0.3509 0.3217 -0.0669 0.126 Uiso 0.5 1 calc R U P . .
H17C H 0.2983 0.3743 0.0096 0.126 Uiso 0.5 1 calc R U P . .
C18 C 0.6298(6) 0.5477(6) 0.1815(8) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.5743 0.5331 0.1880 0.102 Uiso 1 1 calc R U . . .
H18B H 0.6466 0.5757 0.2447 0.102 Uiso 1 1 calc R U . . .
H18C H 0.6616 0.5001 0.1730 0.102 Uiso 1 1 calc R U . . .
C26 C 0.7723(6) 0.7723(6) 0.0000 0.079(5) Uani 1 2 d S T P . .
H26A H 0.8213 0.7504 -0.0276 0.118 Uiso 0.5 1 calc R U P A .
H26B H 0.7808 0.7909 0.0717 0.118 Uiso 0.5 1 calc R U P . .
H26C H 0.7554 0.8163 -0.0440 0.118 Uiso 0.5 1 calc R U P . .
O1 O 0.0571(7) 0.5578(8) 0.2546(11) 0.144(5) Uani 1 1 d . . . . .
C19A C 0.835(3) 0.707(4) 0.365(3) 0.087(7) Uani 0.20(3) 1 d D U P A 1
C20A C 0.771(3) 0.752(4) 0.339(3) 0.077(8) Uani 0.20(3) 1 d D U P A 1
H20A H 0.7569 0.7940 0.3832 0.092 Uiso 0.20(3) 1 calc R U P A 1
C21A C 0.726(3) 0.738(3) 0.248(3) 0.072(8) Uani 0.20(3) 1 d D U P A 1
H21A H 0.6821 0.7696 0.2327 0.086 Uiso 0.20(3) 1 calc R U P A 1
C22A C 0.7473(18) 0.676(2) 0.182(2) 0.071(7) Uani 0.20(3) 1 d D U P A 1
C23A C 0.812(3) 0.630(3) 0.207(4) 0.082(8) Uani 0.20(3) 1 d D U P A 1
H23A H 0.8278 0.5885 0.1626 0.099 Uiso 0.20(3) 1 calc R U P A 1
C24A C 0.855(3) 0.646(4) 0.300(4) 0.085(7) Uani 0.20(3) 1 d D U P A 1
H24A H 0.8991 0.6143 0.3173 0.102 Uiso 0.20(3) 1 calc R U P A 1
C25A C 0.881(4) 0.723(5) 0.461(4) 0.098(9) Uani 0.20(3) 1 d D U P A 1
H25A H 0.9169 0.6832 0.4798 0.118 Uiso 0.20(3) 1 calc R U P A 1
O2A O 0.879(4) 0.777(5) 0.515(4) 0.142(17) Uani 0.20(3) 1 d D U P A 1
C19Z C 0.8516(9) 0.6691(13) 0.3512(11) 0.082(4) Uani 0.80(3) 1 d D U P A 2
C20Z C 0.7940(10) 0.7240(11) 0.3407(11) 0.077(4) Uani 0.80(3) 1 d D U P A 2
H20B H 0.7871 0.7631 0.3929 0.092 Uiso 0.80(3) 1 calc R U P A 2
C21Z C 0.7447(10) 0.7227(10) 0.2528(10) 0.072(4) Uani 0.80(3) 1 d D U P A 2
H21B H 0.7056 0.7620 0.2443 0.086 Uiso 0.80(3) 1 calc R U P A 2
C22Z C 0.7533(8) 0.6637(9) 0.1779(10) 0.065(3) Uani 0.80(3) 1 d D U P A 2
C23Z C 0.8133(9) 0.6081(11) 0.1866(13) 0.088(4) Uani 0.80(3) 1 d D U P A 2
H23B H 0.8207 0.5686 0.1350 0.105 Uiso 0.80(3) 1 calc R U P A 2
C24Z C 0.8623(9) 0.6131(12) 0.2750(13) 0.089(5) Uani 0.80(3) 1 d D U P A 2
H24B H 0.9042 0.5767 0.2823 0.107 Uiso 0.80(3) 1 calc R U P A 2
C25Z C 0.9017(11) 0.6678(14) 0.4467(13) 0.104(6) Uani 0.80(3) 1 d D U P A 2
H25B H 0.9441 0.6315 0.4474 0.125 Uiso 0.80(3) 1 calc R U P A 2
O2Z O 0.8939(10) 0.7068(14) 0.5201(11) 0.137(7) Uani 0.80(3) 1 d D 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
C1 C2 1.381(12) 7 ?
C1 C2 1.381(12) . ?
C1 C5 1.506(19) . ?
C2 C3 1.413(14) . ?
C2 C9 1.525(14) . ?
C3 C4 1.383(12) . ?
C3 C13 1.500(14) . ?
C4 C3 1.383(12) 7 ?
C4 C17 1.54(2) . ?
C5 C6 1.399(12) . ?
C5 C6 1.400(12) 7 ?
C6 C7 1.442(13) . ?
C6 C18 1.510(14) . ?
C7 C8 1.372(12) . ?
C7 C22Z 1.483(16) . ?
C7 C22A 1.49(2) . ?
C8 C7 1.372(12) 7 ?
C8 C26 1.55(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.374(18) . ?
C10 C11 1.388(16) . ?
C10 C16 1.48(2) . ?
C11 C12 1.402(15) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(15) . ?
C14 C15 1.394(17) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 O1 1.196(19) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19A C20A 1.36(3) . ?
C19A C24A 1.38(3) . ?
C19A C25A 1.48(3) . ?
C20A C21A 1.41(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.40(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.39(3) . ?
C23A C24A 1.42(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A O2A 1.14(4) . ?
C25A H25A 0.9500 . ?
C19Z C20Z 1.36(2) . ?
C19Z C24Z 1.38(2) . ?
C19Z C25Z 1.49(2) . ?
C20Z C21Z 1.402(17) . ?
C20Z H20B 0.9500 . ?
C21Z C22Z 1.395(16) . ?
C21Z H21B 0.9500 . ?
C22Z C23Z 1.399(17) . ?
C23Z C24Z 1.407(18) . ?
C23Z H23B 0.9500 . ?
C24Z H24B 0.9500 . ?
C25Z O2Z 1.16(2) . ?
C25Z H25B 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
C2 C1 C2 121.5(12) 7 . ?
C2 C1 C5 119.3(6) 7 . ?
C2 C1 C5 119.3(6) . . ?
C1 C2 C3 119.0(9) . . ?
C1 C2 C9 121.3(9) . . ?
C3 C2 C9 119.7(9) . . ?
C4 C3 C2 120.1(10) . . ?
C4 C3 C13 120.1(9) . . ?
C2 C3 C13 119.7(9) . . ?
C3 C4 C3 120.2(12) . 7 ?
C3 C4 C17 119.9(6) . . ?
C3 C4 C17 119.9(6) 7 . ?
C6 C5 C6 120.9(12) . 7 ?
C6 C5 C1 119.5(6) . . ?
C6 C5 C1 119.5(6) 7 . ?
C5 C6 C7 118.8(9) . . ?
C5 C6 C18 120.2(9) . . ?
C7 C6 C18 121.0(9) . . ?
C8 C7 C6 119.9(10) . . ?
C8 C7 C22Z 123.5(10) . . ?
C6 C7 C22Z 116.6(10) . . ?
C8 C7 C22A 120.1(15) . . ?
C6 C7 C22A 119.6(14) . . ?
C7 C8 C7 121.8(13) . 7 ?
C7 C8 C26 119.1(7) . . ?
C7 C8 C26 119.1(7) 7 . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.4(12) . . ?
C15 C10 C16 119.2(13) . . ?
C11 C10 C16 120.4(13) . . ?
C10 C11 C12 118.9(11) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C13 C12 C11 121.0(10) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C14 C13 C12 118.8(10) . . ?
C14 C13 C3 121.4(9) . . ?
C12 C13 C3 119.7(9) . . ?
C13 C14 C15 120.4(11) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C10 C15 C14 120.5(12) . . ?
C10 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
O1 C16 C10 125.0(16) . . ?
O1 C16 H16A 117.5 . . ?
C10 C16 H16A 117.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20A C19A C24A 118(3) . . ?
C20A C19A C25A 122(3) . . ?
C24A C19A C25A 120(3) . . ?
C19A C20A C21A 123(3) . . ?
C19A C20A H20A 118.7 . . ?
C21A C20A H20A 118.7 . . ?
C22A C21A C20A 119(3) . . ?
C22A C21A H21A 120.4 . . ?
C20A C21A H21A 120.4 . . ?
C23A C22A C21A 119(3) . . ?
C23A C22A C7 121(2) . . ?
C21A C22A C7 120(2) . . ?
C22A C23A C24A 120(3) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A C23A 121(3) . . ?
C19A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
O2A C25A C19A 129(4) . . ?
O2A C25A H25A 115.4 . . ?
C19A C25A H25A 115.4 . . ?
C20Z C19Z C24Z 120.1(13) . . ?
C20Z C19Z C25Z 120.3(16) . . ?
C24Z C19Z C25Z 119.5(16) . . ?
C19Z C20Z C21Z 120.0(15) . . ?
C19Z C20Z H20B 120.0 . . ?
C21Z C20Z H20B 120.0 . . ?
C22Z C21Z C20Z 119.9(14) . . ?
C22Z C21Z H21B 120.0 . . ?
C20Z C21Z H21B 120.0 . . ?
C21Z C22Z C23Z 120.6(12) . . ?
C21Z C22Z C7 120.9(12) . . ?
C23Z C22Z C7 118.5(12) . . ?
C22Z C23Z C24Z 117.1(14) . . ?
C22Z C23Z H23B 121.4 . . ?
C24Z C23Z H23B 121.4 . . ?
C19Z C24Z C23Z 122.1(15) . . ?
C19Z C24Z H24B 118.9 . . ?
C23Z C24Z H24B 118.9 . . ?
O2Z C25Z C19Z 126.1(18) . . ?
O2Z C25Z H25B 116.9 . . ?
C19Z C25Z H25B 116.9 . . ?

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_MC
_database_code_depnum_ccdc_archive 'CCDC 1912120'
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H50 N8 [+ solvent]'
_chemical_formula_sum            'C72 H50 N8 O0'
_chemical_formula_weight         1027.20

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0971(7)
_cell_length_b                   17.1236(11)
_cell_length_c                   18.6175(11)
_cell_angle_alpha                94.671(2)
_cell_angle_beta                 102.879(2)
_cell_angle_gamma                94.472(2)
_cell_volume                     3420.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6245
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.39

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29950
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11996
_reflns_number_gt                5958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+2.8213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11996
_refine_ls_number_parameters     727
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2135
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000

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
C1A C 0.4468(3) 0.3520(2) -0.11362(19) 0.0390(9) Uani 1 1 d D . . . .
C2A C 0.4848(4) 0.2746(2) -0.1215(2) 0.0429(10) Uani 1 1 d . . . . .
H2A H 0.4538 0.2362 -0.1626 0.051 Uiso 1 1 calc R U . . .
C3A C 0.5720(4) 0.2655(2) -0.0604(2) 0.0442(10) Uani 1 1 d . . . . .
H3A H 0.6134 0.2195 -0.0511 0.053 Uiso 1 1 calc R U . . .
C4A C 0.5914(3) 0.3369(2) -0.01206(19) 0.0353(8) Uani 1 1 d D . . . .
C5A C 0.6753(3) 0.3502(2) 0.05751(19) 0.0348(8) Uani 1 1 d . . . . .
C6A C 0.6932(3) 0.4202(2) 0.10519(19) 0.0360(9) Uani 1 1 d . . . . .
C7A C 0.7752(4) 0.4303(2) 0.1781(2) 0.0455(10) Uani 1 1 d . . . . .
H7A H 0.8256 0.3926 0.2007 0.055 Uiso 1 1 calc R U . . .
C8A C 0.7667(4) 0.5031(2) 0.2077(2) 0.0438(10) Uani 1 1 d . . . . .
H8A H 0.8096 0.5267 0.2554 0.053 Uiso 1 1 calc R U . . .
C9A C 0.6799(3) 0.5390(2) 0.15331(19) 0.0383(9) Uani 1 1 d . . . . .
C10A C 0.6428(3) 0.6145(2) 0.16374(18) 0.0371(9) Uani 1 1 d . . . . .
C11A C 0.7549(3) 0.2863(2) 0.07974(19) 0.0349(8) Uani 1 1 d . . . . .
C12A C 0.8715(4) 0.2882(2) 0.0649(2) 0.0506(11) Uani 1 1 d . . . . .
H12A H 0.9002 0.3309 0.0415 0.061 Uiso 1 1 calc R U . . .
C13A C 0.9473(4) 0.2289(3) 0.0835(2) 0.0527(11) Uani 1 1 d . . . . .
H13A H 1.0270 0.2313 0.0725 0.063 Uiso 1 1 calc R U . . .
C14A C 0.9085(3) 0.1671(2) 0.1176(2) 0.0402(9) Uani 1 1 d . . . . .
C15A C 0.7928(4) 0.1655(2) 0.1342(2) 0.0505(11) Uani 1 1 d . . . . .
H15A H 0.7655 0.1238 0.1591 0.061 Uiso 1 1 calc R U . . .
C16A C 0.7165(4) 0.2245(2) 0.1147(2) 0.0495(11) Uani 1 1 d . . . . .
H16A H 0.6368 0.2221 0.1256 0.059 Uiso 1 1 calc R U . . .
C17A C 1.0457(4) 0.0787(2) 0.0946(2) 0.0457(10) Uani 1 1 d . . . . .
H17A H 1.0405 0.1009 0.0490 0.055 Uiso 1 1 calc R U . . .
C18A C 1.1263(4) 0.0152(2) 0.1113(2) 0.0434(10) Uani 1 1 d . . . . .
C19A C 1.1474(4) -0.0136(2) 0.1804(2) 0.0514(11) Uani 1 1 d . . . . .
H19A H 1.1087 0.0073 0.2174 0.062 Uiso 1 1 calc R U . . .
C20A C 1.2250(4) -0.0729(2) 0.1950(2) 0.0552(11) Uani 1 1 d . . . . .
H20A H 1.2384 -0.0936 0.2416 0.066 Uiso 1 1 calc R U . . .
C21A C 1.2831(4) -0.1017(2) 0.1408(2) 0.0545(11) Uani 1 1 d . . . . .
H21A H 1.3387 -0.1410 0.1514 0.065 Uiso 1 1 calc R U . . .
C22A C 1.2610(4) -0.0741(2) 0.0722(2) 0.0511(11) Uani 1 1 d . . . . .
H22A H 1.2990 -0.0954 0.0350 0.061 Uiso 1 1 calc R U . . .
C23A C 1.1839(4) -0.0157(2) 0.0578(2) 0.0474(10) Uani 1 1 d . . . . .
H23A H 1.1696 0.0040 0.0107 0.057 Uiso 1 1 calc R U . . .
C24A C 0.7058(4) 0.6656(2) 0.23336(19) 0.0414(9) Uani 1 1 d . . . . .
C25A C 0.6433(4) 0.6818(3) 0.2883(2) 0.0736(16) Uani 1 1 d . . . . .
H25A H 0.5601 0.6597 0.2826 0.088 Uiso 1 1 calc R U . . .
C26A C 0.7019(5) 0.7308(3) 0.3522(2) 0.0793(17) Uani 1 1 d . . . . .
H26A H 0.6579 0.7415 0.3897 0.095 Uiso 1 1 calc R U . . .
C27A C 0.8213(4) 0.7633(3) 0.3619(2) 0.0524(11) Uani 1 1 d . . . . .
C28A C 0.8831(4) 0.7471(3) 0.3079(2) 0.0561(12) Uani 1 1 d . . . . .
H28A H 0.9667 0.7687 0.3139 0.067 Uiso 1 1 calc R U . . .
C29A C 0.8244(4) 0.6990(2) 0.2438(2) 0.0490(11) Uani 1 1 d . . . . .
H29A H 0.8685 0.6892 0.2063 0.059 Uiso 1 1 calc R U . . .
C30A C 0.8346(5) 0.8665(3) 0.4521(2) 0.0726(15) Uani 1 1 d . . . . .
H30A H 0.7557 0.8770 0.4244 0.087 Uiso 1 1 calc R U . . .
C31A C 0.8913(5) 0.9178(3) 0.5221(2) 0.0675(14) Uani 1 1 d . . . . .
C32A C 1.0065(5) 0.9065(3) 0.5647(3) 0.0739(15) Uani 1 1 d . . . . .
H32A H 1.0517 0.8660 0.5490 0.089 Uiso 1 1 calc R U . . .
C33A C 1.0561(5) 0.9539(3) 0.6299(3) 0.0881(18) Uani 1 1 d . . . . .
H33A H 1.1339 0.9449 0.6600 0.106 Uiso 1 1 calc R U . . .
C34A C 0.9926(6) 1.0140(3) 0.6510(3) 0.0820(17) Uani 1 1 d . . . . .
H34A H 1.0281 1.0475 0.6951 0.098 Uiso 1 1 calc R U . . .
C35A C 0.8794(6) 1.0264(3) 0.6095(3) 0.0932(19) Uani 1 1 d . . . . .
H35A H 0.8358 1.0679 0.6248 0.112 Uiso 1 1 calc R U . . .
C36A C 0.8282(6) 0.9777(3) 0.5444(3) 0.0900(18) Uani 1 1 d . . . . .
H36A H 0.7491 0.9859 0.5153 0.108 Uiso 1 1 calc R U . . .
C1B C 0.3930(3) 0.0145(2) -0.16291(18) 0.0346(8) Uani 1 1 d . . . . .
C2B C 0.3110(4) 0.0587(2) -0.2131(2) 0.0438(10) Uani 1 1 d . . . . .
H2B H 0.2922 0.0512 -0.2657 0.053 Uiso 1 1 calc R U . . .
C3B C 0.2666(4) 0.1123(2) -0.17105(19) 0.0425(10) Uani 1 1 d . . . . .
H3B H 0.2107 0.1497 -0.1880 0.051 Uiso 1 1 calc R U . . .
C4B C 0.3220(3) 0.1010(2) -0.09426(19) 0.0350(9) Uani 1 1 d . . . . .
C5B C 0.3006(3) 0.1482(2) -0.03342(18) 0.0330(8) Uani 1 1 d . . . . .
C6B C 0.3577(3) 0.1415(2) 0.04057(18) 0.0335(8) Uani 1 1 d D . . . .
C7B C 0.3336(3) 0.1831(2) 0.10518(19) 0.0404(9) Uani 1 1 d . . . . .
H7B H 0.2799 0.2236 0.1054 0.048 Uiso 1 1 calc R U . . .
C8B C 0.4006(3) 0.1545(2) 0.1657(2) 0.0410(9) Uani 1 1 d . . . . .
H8B H 0.4013 0.1715 0.2157 0.049 Uiso 1 1 calc R U . . .
C9B C 0.4699(3) 0.0945(2) 0.14206(18) 0.0346(9) Uani 1 1 d D . . . .
C10B C 0.5466(3) 0.0481(2) 0.18669(18) 0.0334(8) Uani 1 1 d . . . . .
C11B C 0.2101(3) 0.2081(2) -0.04763(18) 0.0336(8) Uani 1 1 d . . . . .
C12B C 0.2431(3) 0.2876(2) -0.02377(18) 0.0369(9) Uani 1 1 d . . . . .
H12B H 0.3261 0.3044 0.0021 0.044 Uiso 1 1 calc R U . . .
C13B C 0.1574(3) 0.3432(2) -0.03680(19) 0.0393(9) Uani 1 1 d . . . . .
H13B H 0.1824 0.3971 -0.0195 0.047 Uiso 1 1 calc R U . . .
C14B C 0.0358(3) 0.3201(2) -0.07506(19) 0.0370(9) Uani 1 1 d . . . . .
C15B C 0.0006(4) 0.2402(2) -0.0971(2) 0.0435(10) Uani 1 1 d . . . . .
H15B H -0.0833 0.2234 -0.1211 0.052 Uiso 1 1 calc R U . . .
C16B C 0.0853(3) 0.1856(2) -0.0847(2) 0.0416(9) Uani 1 1 d . . . . .
H16B H 0.0593 0.1317 -0.1015 0.050 Uiso 1 1 calc R U . . .
C17B C -0.0356(4) 0.4384(3) -0.1086(2) 0.0491(11) Uani 1 1 d . . . . .
H17B H 0.0468 0.4538 -0.1123 0.059 Uiso 1 1 calc R U . . .
C18B C -0.1305(4) 0.4944(2) -0.1260(2) 0.0447(10) Uani 1 1 d . . . . .
C19B C -0.2484(4) 0.4790(2) -0.1145(2) 0.0517(11) Uani 1 1 d . . . . .
H19B H -0.2690 0.4325 -0.0935 0.062 Uiso 1 1 calc R U . . .
C20B C -0.3358(4) 0.5308(3) -0.1333(3) 0.0593(12) Uani 1 1 d . . . . .
H20B H -0.4162 0.5198 -0.1245 0.071 Uiso 1 1 calc R U . . .
C21B C -0.3097(4) 0.5982(3) -0.1646(3) 0.0648(13) Uani 1 1 d . . . . .
H21B H -0.3716 0.6331 -0.1781 0.078 Uiso 1 1 calc R U . . .
C22B C -0.1923(5) 0.6143(3) -0.1759(3) 0.0811(16) Uani 1 1 d . . . . .
H22B H -0.1715 0.6610 -0.1967 0.097 Uiso 1 1 calc R U . . .
C23B C -0.1042(5) 0.5613(3) -0.1565(3) 0.0742(15) Uani 1 1 d . . . . .
H23B H -0.0235 0.5723 -0.1649 0.089 Uiso 1 1 calc R U . . .
C24B C 0.5662(4) 0.0695(2) 0.26847(19) 0.0393(9) Uani 1 1 d . . . . .
C25B C 0.5208(4) 0.0200(3) 0.3133(2) 0.0578(12) Uani 1 1 d . . . . .
H25B H 0.4793 -0.0300 0.2924 0.069 Uiso 1 1 calc R U . . .
C26B C 0.5345(4) 0.0420(3) 0.3885(2) 0.0638(13) Uani 1 1 d . . . . .
H26B H 0.5012 0.0076 0.4183 0.077 Uiso 1 1 calc R U . . .
C27B C 0.5970(4) 0.1145(3) 0.4198(2) 0.0523(11) Uani 1 1 d . . . . .
C28B C 0.6436(5) 0.1634(3) 0.3754(2) 0.0662(14) Uani 1 1 d . . . . .
H28B H 0.6865 0.2131 0.3962 0.079 Uiso 1 1 calc R U . . .
C29B C 0.6286(4) 0.1406(3) 0.3006(2) 0.0552(12) Uani 1 1 d . . . . .
H29B H 0.6622 0.1749 0.2708 0.066 Uiso 1 1 calc R U . . .
C30B C 0.6835(5) 0.1851(4) 0.5309(3) 0.0848(18) Uani 1 1 d . . . . .
H30B H 0.7448 0.2050 0.5069 0.102 Uiso 1 1 calc R U . . .
C31B C 0.6912(5) 0.2167(3) 0.6085(3) 0.0763(16) Uani 1 1 d . . . . .
C32B C 0.6071(6) 0.1905(3) 0.6464(2) 0.0809(17) Uani 1 1 d . . . . .
H32B H 0.5438 0.1498 0.6239 0.097 Uiso 1 1 calc R U . . .
C33B C 0.6137(6) 0.2234(4) 0.7181(3) 0.094(2) Uani 1 1 d . . . . .
H33B H 0.5521 0.2070 0.7434 0.113 Uiso 1 1 calc R U . . .
C34B C 0.7088(6) 0.2793(4) 0.7525(3) 0.094(2) Uani 1 1 d . . . . .
H34B H 0.7141 0.3011 0.8018 0.112 Uiso 1 1 calc R U . . .
C35B C 0.7915(7) 0.3022(5) 0.7172(3) 0.118(3) Uani 1 1 d . . . . .
H35B H 0.8581 0.3404 0.7412 0.142 Uiso 1 1 calc R U . . .
C36B C 0.7839(6) 0.2714(5) 0.6441(3) 0.124(3) Uani 1 1 d . . . . .
H36B H 0.8451 0.2893 0.6192 0.148 Uiso 1 1 calc R U . . .
N1A N 0.5140(3) 0.38789(18) -0.04596(15) 0.0346(7) Uani 1 1 d D . . . .
H1AA H 0.507(3) 0.4330(17) -0.0304(13) 0.042 Uiso 1 1 d D U . . .
N2A N 0.6350(3) 0.48690(17) 0.09104(15) 0.0353(7) Uani 1 1 d . . . . .
N3A N 0.9821(3) 0.10507(19) 0.13947(18) 0.0464(8) Uani 1 1 d . . . . .
N4A N 0.8849(4) 0.8105(2) 0.42794(19) 0.0616(10) Uani 1 1 d . . . . .
N1B N 0.3983(3) 0.04167(17) -0.09025(14) 0.0334(7) Uani 1 1 d . . . . .
N2B N 0.4424(3) 0.08931(17) 0.06552(14) 0.0332(7) Uani 1 1 d D . . . .
H2BA H 0.470(3) 0.0582(18) 0.0392(11) 0.040 Uiso 1 1 d D U . . .
N3B N -0.0589(3) 0.37205(19) -0.08939(17) 0.0437(8) Uani 1 1 d . . . . .
N4B N 0.6025(4) 0.1350(2) 0.49622(18) 0.0647(11) 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
C1A N1A 1.379(4) . ?
C1A C10A 1.396(5) 2_665 ?
C1A C2A 1.428(5) . ?
C2A C3A 1.347(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.431(5) . ?
C3A H3A 0.9500 . ?
C4A N1A 1.366(5) . ?
C4A C5A 1.406(5) . ?
C5A C6A 1.406(5) . ?
C5A C11A 1.487(5) . ?
C6A N2A 1.371(5) . ?
C6A C7A 1.445(5) . ?
C7A C8A 1.341(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.446(5) . ?
C8A H8A 0.9500 . ?
C9A N2A 1.376(4) . ?
C9A C10A 1.398(5) . ?
C10A C1A 1.396(5) 2_665 ?
C10A C24A 1.500(5) . ?
C11A C16A 1.375(5) . ?
C11A C12A 1.380(5) . ?
C12A C13A 1.385(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.367(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(5) . ?
C14A N3A 1.420(5) . ?
C15A C16A 1.386(6) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A N3A 1.286(5) . ?
C17A C18A 1.470(5) . ?
C17A H17A 0.9500 . ?
C18A C23A 1.389(5) . ?
C18A C19A 1.391(6) . ?
C19A C20A 1.387(6) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.390(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.375(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.372(6) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C29A 1.359(5) . ?
C24A C25A 1.380(5) . ?
C25A C26A 1.396(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.365(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.360(6) . ?
C27A N4A 1.424(5) . ?
C28A C29A 1.391(5) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A N4A 1.250(6) . ?
C30A C31A 1.491(6) . ?
C30A H30A 0.9500 . ?
C31A C36A 1.374(6) . ?
C31A C32A 1.383(6) . ?
C32A C33A 1.381(6) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.372(7) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.362(7) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.394(7) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C1B N1B 1.381(4) . ?
C1B C10B 1.401(5) 2_655 ?
C1B C2B 1.455(5) . ?
C2B C3B 1.351(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.460(5) . ?
C3B H3B 0.9500 . ?
C4B N1B 1.369(4) . ?
C4B C5B 1.412(4) . ?
C5B C6B 1.400(5) . ?
C5B C11B 1.490(5) . ?
C6B N2B 1.379(5) . ?
C6B C7B 1.435(4) . ?
C7B C8B 1.355(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.429(5) . ?
C8B H8B 0.9500 . ?
C9B N2B 1.383(4) . ?
C9B C10B 1.394(5) . ?
C10B C1B 1.401(5) 2_655 ?
C10B C24B 1.499(4) . ?
C11B C12B 1.391(5) . ?
C11B C16B 1.411(5) . ?
C12B C13B 1.395(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.389(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.394(5) . ?
C14B N3B 1.424(5) . ?
C15B C16B 1.374(5) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B N3B 1.244(5) . ?
C17B C18B 1.480(6) . ?
C17B H17B 0.9500 . ?
C18B C23B 1.359(6) . ?
C18B C19B 1.381(5) . ?
C19B C20B 1.372(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.374(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.377(6) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.393(7) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C29B 1.373(5) . ?
C24B C25B 1.380(6) . ?
C25B C26B 1.391(5) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.388(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.374(6) . ?
C27B N4B 1.423(5) . ?
C28B C29B 1.386(5) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30B N4B 1.222(6) . ?
C30B C31B 1.482(6) . ?
C30B H30B 0.9500 . ?
C31B C36B 1.349(8) . ?
C31B C32B 1.360(7) . ?
C32B C33B 1.389(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.373(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.297(8) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.400(7) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
N1A H1AA 0.82(3) . ?
N2B H2BA 0.82(3) . ?

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
N1A C1A C10A 125.9(3) . 2_665 ?
N1A C1A C2A 107.1(3) . . ?
C10A C1A C2A 127.1(3) 2_665 . ?
C3A C2A C1A 108.2(3) . . ?
C3A C2A H2A 125.9 . . ?
C1A C2A H2A 125.9 . . ?
C2A C3A C4A 108.2(4) . . ?
C2A C3A H3A 125.9 . . ?
C4A C3A H3A 125.9 . . ?
N1A C4A C5A 127.5(3) . . ?
N1A C4A C3A 107.4(3) . . ?
C5A C4A C3A 125.2(4) . . ?
C6A C5A C4A 125.0(3) . . ?
C6A C5A C11A 118.2(3) . . ?
C4A C5A C11A 116.7(3) . . ?
N2A C6A C5A 126.0(3) . . ?
N2A C6A C7A 110.5(3) . . ?
C5A C6A C7A 123.5(4) . . ?
C8A C7A C6A 106.8(4) . . ?
C8A C7A H7A 126.6 . . ?
C6A C7A H7A 126.6 . . ?
C7A C8A C9A 107.1(3) . . ?
C7A C8A H8A 126.4 . . ?
C9A C8A H8A 126.4 . . ?
N2A C9A C10A 124.9(3) . . ?
N2A C9A C8A 110.1(3) . . ?
C10A C9A C8A 124.9(3) . . ?
C1A C10A C9A 125.5(3) 2_665 . ?
C1A C10A C24A 116.3(3) 2_665 . ?
C9A C10A C24A 118.2(3) . . ?
C16A C11A C12A 118.2(4) . . ?
C16A C11A C5A 122.3(3) . . ?
C12A C11A C5A 119.5(3) . . ?
C11A C12A C13A 121.1(4) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C14A C13A C12A 120.6(4) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 118.7(4) . . ?
C13A C14A N3A 123.7(4) . . ?
C15A C14A N3A 117.6(4) . . ?
C14A C15A C16A 120.5(4) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C11A C16A C15A 120.8(4) . . ?
C11A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
N3A C17A C18A 122.3(4) . . ?
N3A C17A H17A 118.9 . . ?
C18A C17A H17A 118.9 . . ?
C23A C18A C19A 119.5(4) . . ?
C23A C18A C17A 119.5(4) . . ?
C19A C18A C17A 121.0(4) . . ?
C20A C19A C18A 119.8(4) . . ?
C20A C19A H19A 120.1 . . ?
C18A C19A H19A 120.1 . . ?
C19A C20A C21A 119.5(4) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A H20A 120.3 . . ?
C22A C21A C20A 120.8(4) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C23A C22A C21A 119.6(4) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C18A 120.8(4) . . ?
C22A C23A H23A 119.6 . . ?
C18A C23A H23A 119.6 . . ?
C29A C24A C25A 117.8(4) . . ?
C29A C24A C10A 121.6(3) . . ?
C25A C24A C10A 120.6(4) . . ?
C24A C25A C26A 120.2(4) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C27A C26A C25A 121.1(4) . . ?
C27A C26A H26A 119.5 . . ?
C25A C26A H26A 119.5 . . ?
C28A C27A C26A 118.7(4) . . ?
C28A C27A N4A 119.1(4) . . ?
C26A C27A N4A 122.1(4) . . ?
C27A C28A C29A 120.3(4) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A H28A 119.9 . . ?
C24A C29A C28A 121.9(4) . . ?
C24A C29A H29A 119.0 . . ?
C28A C29A H29A 119.0 . . ?
N4A C30A C31A 123.7(5) . . ?
N4A C30A H30A 118.2 . . ?
C31A C30A H30A 118.2 . . ?
C36A C31A C32A 119.3(4) . . ?
C36A C31A C30A 119.4(5) . . ?
C32A C31A C30A 121.3(4) . . ?
C33A C32A C31A 120.2(5) . . ?
C33A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C34A C33A C32A 119.8(5) . . ?
C34A C33A H33A 120.1 . . ?
C32A C33A H33A 120.1 . . ?
C35A C34A C33A 120.9(5) . . ?
C35A C34A H34A 119.5 . . ?
C33A C34A H34A 119.5 . . ?
C34A C35A C36A 119.4(5) . . ?
C34A C35A H35A 120.3 . . ?
C36A C35A H35A 120.3 . . ?
C31A C36A C35A 120.4(5) . . ?
C31A C36A H36A 119.8 . . ?
C35A C36A H36A 119.8 . . ?
N1B C1B C10B 126.1(3) . 2_655 ?
N1B C1B C2B 110.3(3) . . ?
C10B C1B C2B 123.6(3) 2_655 . ?
C3B C2B C1B 107.3(3) . . ?
C3B C2B H2B 126.4 . . ?
C1B C2B H2B 126.4 . . ?
C2B C3B C4B 105.9(3) . . ?
C2B C3B H3B 127.0 . . ?
C4B C3B H3B 127.0 . . ?
N1B C4B C5B 125.8(3) . . ?
N1B C4B C3B 111.3(3) . . ?
C5B C4B C3B 122.9(3) . . ?
C6B C5B C4B 124.1(3) . . ?
C6B C5B C11B 117.1(3) . . ?
C4B C5B C11B 118.8(3) . . ?
N2B C6B C5B 126.2(3) . . ?
N2B C6B C7B 106.6(3) . . ?
C5B C6B C7B 127.1(3) . . ?
C8B C7B C6B 108.2(3) . . ?
C8B C7B H7B 125.9 . . ?
C6B C7B H7B 125.9 . . ?
C7B C8B C9B 108.7(3) . . ?
C7B C8B H8B 125.6 . . ?
C9B C8B H8B 125.6 . . ?
N2B C9B C10B 126.4(3) . . ?
N2B C9B C8B 106.4(3) . . ?
C10B C9B C8B 127.1(3) . . ?
C9B C10B C1B 126.8(3) . 2_655 ?
C9B C10B C24B 115.3(3) . . ?
C1B C10B C24B 117.8(3) 2_655 . ?
C12B C11B C16B 117.2(3) . . ?
C12B C11B C5B 122.1(3) . . ?
C16B C11B C5B 120.6(3) . . ?
C11B C12B C13B 121.8(3) . . ?
C11B C12B H12B 119.1 . . ?
C13B C12B H12B 119.1 . . ?
C14B C13B C12B 120.1(3) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 118.7(3) . . ?
C13B C14B N3B 124.2(3) . . ?
C15B C14B N3B 117.0(3) . . ?
C16B C15B C14B 121.1(4) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C15B C16B C11B 121.1(3) . . ?
C15B C16B H16B 119.5 . . ?
C11B C16B H16B 119.5 . . ?
N3B C17B C18B 122.9(4) . . ?
N3B C17B H17B 118.6 . . ?
C18B C17B H17B 118.6 . . ?
C23B C18B C19B 118.4(4) . . ?
C23B C18B C17B 120.2(4) . . ?
C19B C18B C17B 121.4(4) . . ?
C20B C19B C18B 120.2(4) . . ?
C20B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C19B C20B C21B 121.5(4) . . ?
C19B C20B H20B 119.3 . . ?
C21B C20B H20B 119.3 . . ?
C20B C21B C22B 118.8(5) . . ?
C20B C21B H21B 120.6 . . ?
C22B C21B H21B 120.6 . . ?
C21B C22B C23B 119.2(5) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C18B C23B C22B 121.9(5) . . ?
C18B C23B H23B 119.0 . . ?
C22B C23B H23B 119.0 . . ?
C29B C24B C25B 118.0(3) . . ?
C29B C24B C10B 120.1(4) . . ?
C25B C24B C10B 121.9(3) . . ?
C24B C25B C26B 121.3(4) . . ?
C24B C25B H25B 119.3 . . ?
C26B C25B H25B 119.3 . . ?
C27B C26B C25B 119.8(4) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C28B C27B C26B 119.0(4) . . ?
C28B C27B N4B 124.0(4) . . ?
C26B C27B N4B 116.9(4) . . ?
C27B C28B C29B 120.4(4) . . ?
C27B C28B H28B 119.8 . . ?
C29B C28B H28B 119.8 . . ?
C24B C29B C28B 121.4(4) . . ?
C24B C29B H29B 119.3 . . ?
C28B C29B H29B 119.3 . . ?
N4B C30B C31B 123.5(5) . . ?
N4B C30B H30B 118.3 . . ?
C31B C30B H30B 118.3 . . ?
C36B C31B C32B 117.9(5) . . ?
C36B C31B C30B 120.6(5) . . ?
C32B C31B C30B 121.4(5) . . ?
C31B C32B C33B 120.2(6) . . ?
C31B C32B H32B 119.9 . . ?
C33B C32B H32B 119.9 . . ?
C34B C33B C32B 120.2(6) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C35B C34B C33B 119.6(6) . . ?
C35B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C34B C35B C36B 120.8(7) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C31B C36B C35B 121.2(7) . . ?
C31B C36B H36B 119.4 . . ?
C35B C36B H36B 119.4 . . ?
C4A N1A C1A 109.2(3) . . ?
C4A N1A H1AA 127.2(12) . . ?
C1A N1A H1AA 123.5(13) . . ?
C6A N2A C9A 105.4(3) . . ?
C17A N3A C14A 117.2(3) . . ?
C30A N4A C27A 119.4(4) . . ?
C4B N1B C1B 105.2(3) . . ?
C6B N2B C9B 110.0(3) . . ?
C6B N2B H2BA 125.3(12) . . ?
C9B N2B H2BA 124.5(12) . . ?
C17B N3B C14B 120.2(4) . . ?
C30B N4B C27B 118.7(4) . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056



