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

####################################################################### 
# 
# 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_C113
_database_code_depnum_ccdc_archive 'CCDC 1960017'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Cheng'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-04-20 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         'C53 H46 N4'
_chemical_formula_sum            'C53 H46 N4'
_chemical_formula_weight         738.94

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'

_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                   11.7669(10)
_cell_length_b                   12.1939(10)
_cell_length_c                   15.1362(12)
_cell_angle_alpha                102.506(2)
_cell_angle_beta                 97.611(2)
_cell_angle_gamma                102.676(2)
_cell_volume                     2031.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1392
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10842
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             7288
_reflns_number_gt                4238
_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.
 
 _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, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick,2008)'
_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)+(0.1459P)²+0.0961P] 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_number_reflns         7288
_refine_ls_number_parameters     527
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2624
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_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 -0.2060(3) 0.3602(3) 0.4144(2) 0.0322(8) Uani 1 1 d . . . . .
C2 C -0.1544(3) 0.3565(3) 0.5010(2) 0.0322(8) Uani 1 1 d . . . . .
H2 H -0.1823 0.3908 0.5536 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0622(3) 0.3032(3) 0.5119(2) 0.0289(8) Uani 1 1 d . . . . .
C4 C 0.0055(3) 0.2901(3) 0.5929(2) 0.0289(8) Uani 1 1 d . . . . .
C5 C 0.0027(3) 0.3279(3) 0.6868(2) 0.0314(8) Uani 1 1 d . . . . .
H5 H -0.0527 0.3701 0.7053 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0808(4) 0.3038(3) 0.7525(2) 0.0363(9) Uani 1 1 d . . . . .
C7 C 0.1608(3) 0.2412(3) 0.7214(2) 0.0348(9) Uani 1 1 d . . . . .
H7 H 0.2139 0.2243 0.7665 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1683(3) 0.2018(3) 0.6288(2) 0.0301(8) Uani 1 1 d . . . . .
C9 C 0.0877(3) 0.2276(3) 0.5642(2) 0.0276(8) Uani 1 1 d . . . . .
C10 C -0.0190(3) 0.2503(3) 0.4353(2) 0.0284(8) Uani 1 1 d . . . . .
C11 C -0.0680(3) 0.2543(3) 0.3463(2) 0.0317(8) Uani 1 1 d . . . . .
C12 C -0.1605(3) 0.3081(3) 0.3392(2) 0.0325(8) Uani 1 1 d . . . . .
H12 H -0.1953 0.3098 0.2793 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1404(3) 0.1437(3) 0.4112(2) 0.0277(8) Uani 1 1 d . . . . .
C14 C 0.2156(3) 0.2025(3) 0.3657(2) 0.0307(8) Uani 1 1 d . . . . .
H14 H 0.2236 0.2832 0.3721 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2801(3) 0.1450(3) 0.3104(2) 0.0348(9) Uani 1 1 d . . . . .
H15 H 0.3312 0.1860 0.2781 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2700(3) 0.0264(3) 0.3019(2) 0.0309(8) Uani 1 1 d . . . . .
C17 C 0.1950(3) -0.0316(3) 0.3491(2) 0.0339(9) Uani 1 1 d . . . . .
H17 H 0.1883 -0.1117 0.3446 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1295(3) 0.0261(3) 0.4028(2) 0.0320(8) Uani 1 1 d . . . . .
H18 H 0.0768 -0.0148 0.4341 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3449(3) -0.0327(3) 0.2456(2) 0.0332(8) Uani 1 1 d . . . . .
C20 C 0.4916(3) -0.0228(3) 0.1629(2) 0.0388(9) Uani 1 1 d . . . . .
C21 C 0.4092(3) -0.1915(3) 0.1952(3) 0.0391(9) Uani 1 1 d . . . . .
C22 C -0.0222(3) 0.2116(3) 0.2602(2) 0.0381(9) Uani 1 1 d . . . . .
C23 C 0.0257(4) 0.2946(4) 0.2173(3) 0.0483(11) Uani 1 1 d . . . . .
H23 H 0.0264 0.3735 0.2414 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0731(4) 0.2635(4) 0.1387(3) 0.0591(13) Uani 1 1 d . . . . .
H24 H 0.1070 0.3214 0.1100 0.071 Uiso 1 1 calc R U . . .
C25 C 0.0710(4) 0.1494(4) 0.1027(3) 0.0623(13) Uani 1 1 d . . . . .
H25 H 0.1050 0.1283 0.0501 0.075 Uiso 1 1 calc R U . . .
C26 C 0.0186(4) 0.0648(4) 0.1442(3) 0.0534(12) Uani 1 1 d . . . . .
H26 H 0.0137 -0.0148 0.1186 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0258(4) 0.0972(3) 0.2220(2) 0.0435(10) Uani 1 1 d . . . . .
H27 H -0.0602 0.0393 0.2506 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2578(3) 0.1373(3) 0.6101(2) 0.0308(8) Uani 1 1 d . . . . .
C29 C 0.3659(3) 0.1885(3) 0.5906(3) 0.0387(9) Uani 1 1 d . . . . .
H29 H 0.3802 0.2653 0.5829 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4529(4) 0.1296(3) 0.5824(3) 0.0464(10) Uani 1 1 d . . . . .
H30 H 0.5272 0.1667 0.5706 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4328(4) 0.0171(4) 0.5910(3) 0.0449(10) Uani 1 1 d . . . . .
H31 H 0.4926 -0.0236 0.5844 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3260(4) -0.0360(4) 0.6091(3) 0.0511(11) Uani 1 1 d . . . . .
H32 H 0.3113 -0.1136 0.6150 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2406(4) 0.0242(3) 0.6187(3) 0.0421(10) Uani 1 1 d . . . . .
H33 H 0.1671 -0.0129 0.6316 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5760(3) 0.0461(4) 0.1184(2) 0.0407(10) Uani 1 1 d . . . . .
C35 C 0.5723(4) 0.1581(4) 0.1158(3) 0.0533(12) Uani 1 1 d . . . . .
H35 H 0.5164 0.1918 0.1440 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6484(4) 0.2206(4) 0.0730(3) 0.0614(13) Uani 1 1 d . . . . .
H36 H 0.6443 0.2972 0.0716 0.074 Uiso 1 1 calc R U . . .
C37 C 0.7304(4) 0.1747(5) 0.0321(3) 0.0648(14) Uani 1 1 d . . . . .
H37 H 0.7836 0.2188 0.0030 0.078 Uiso 1 1 calc R U . . .
C38 C 0.7343(4) 0.0637(5) 0.0340(3) 0.0692(15) Uani 1 1 d . . . . .
H38 H 0.7906 0.0309 0.0054 0.083 Uiso 1 1 calc R U . . .
C39 C 0.6574(4) -0.0026(4) 0.0772(3) 0.0563(12) Uani 1 1 d . . . . .
H39 H 0.6612 -0.0794 0.0780 0.068 Uiso 1 1 calc R U . . .
C40 C 0.4018(3) -0.3163(3) 0.1879(3) 0.0425(10) Uani 1 1 d . . . . .
C41 C 0.3345(4) -0.3759(4) 0.2388(3) 0.0532(11) Uani 1 1 d . . . . .
H41 H 0.2919 -0.3366 0.2786 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3281(5) -0.4927(4) 0.2328(4) 0.0659(14) Uani 1 1 d . . . . .
H42 H 0.2814 -0.5333 0.2679 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3911(4) -0.5488(4) 0.1746(3) 0.0632(13) Uani 1 1 d . . . . .
H43 H 0.3874 -0.6285 0.1699 0.076 Uiso 1 1 calc R U . . .
C44 C 0.4581(4) -0.4908(4) 0.1241(4) 0.0653(14) Uani 1 1 d . . . . .
H44 H 0.5001 -0.5305 0.0841 0.078 Uiso 1 1 calc R U . . .
C45 C 0.4654(4) -0.3741(4) 0.1309(3) 0.0541(12) Uani 1 1 d . . . . .
H45 H 0.5138 -0.3336 0.0966 0.065 Uiso 1 1 calc R U . . .
C46 C -0.3096(3) 0.4140(3) 0.3991(3) 0.0345(9) Uani 1 1 d . . . . .
C47 C 0.0834(4) 0.3482(3) 0.8552(2) 0.0438(10) Uani 1 1 d D . . . .
C48 C -0.4257(4) 0.3203(3) 0.3849(3) 0.0567(12) Uani 1 1 d . . . . .
H48A H -0.4324 0.2591 0.3291 0.085 Uiso 1 1 calc R U . . .
H48B H -0.4929 0.3551 0.3783 0.085 Uiso 1 1 calc R U . . .
H48C H -0.4259 0.2868 0.4382 0.085 Uiso 1 1 calc R U . . .
C49 C -0.3122(4) 0.4648(4) 0.3157(3) 0.0505(11) Uani 1 1 d . . . . .
H49A H -0.2354 0.5190 0.3204 0.076 Uiso 1 1 calc R U . . .
H49B H -0.3748 0.5061 0.3136 0.076 Uiso 1 1 calc R U . . .
H49C H -0.3281 0.4019 0.2594 0.076 Uiso 1 1 calc R U . . .
C50 C -0.3045(4) 0.5135(4) 0.4826(3) 0.0524(11) Uani 1 1 d . . . . .
H50A H -0.3238 0.4815 0.5344 0.079 Uiso 1 1 calc R U . . .
H50B H -0.3620 0.5567 0.4667 0.079 Uiso 1 1 calc R U . . .
H50C H -0.2246 0.5659 0.5000 0.079 Uiso 1 1 calc R U . . .
N1 N 0.0723(2) 0.2031(2) 0.46741(18) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.4204(3) 0.0323(3) 0.2076(2) 0.0386(8) Uani 1 1 d . . . . .
N3 N 0.3320(3) -0.1463(3) 0.2393(2) 0.0380(8) Uani 1 1 d . . . . .
N4 N 0.4911(3) -0.1342(3) 0.1562(2) 0.0418(8) Uani 1 1 d . . . . .
C51 C -0.0338(5) 0.2985(7) 0.8803(5) 0.0630(18) Uani 0.654(10) 1 d D . P A 1
H51A H -0.0240 0.3115 0.9474 0.095 Uiso 0.654(10) 1 calc R U P A 1
H51B H -0.0605 0.2149 0.8512 0.095 Uiso 0.654(10) 1 calc R U P A 1
H51C H -0.0929 0.3370 0.8586 0.095 Uiso 0.654(10) 1 calc R U P A 1
C52 C 0.1157(7) 0.4793(5) 0.8807(4) 0.0630(18) Uani 0.654(10) 1 d D . P A 1
H52A H 0.0634 0.5063 0.8390 0.095 Uiso 0.654(10) 1 calc R U P A 1
H52B H 0.1982 0.5087 0.8753 0.095 Uiso 0.654(10) 1 calc R U P A 1
H52C H 0.1062 0.5080 0.9442 0.095 Uiso 0.654(10) 1 calc R U P A 1
C53 C 0.1804(6) 0.3108(7) 0.9144(4) 0.0630(18) Uani 0.654(10) 1 d D . P A 1
H53A H 0.1837 0.3444 0.9799 0.095 Uiso 0.654(10) 1 calc R U P A 1
H53B H 0.2577 0.3388 0.8984 0.095 Uiso 0.654(10) 1 calc R U P A 1
H53C H 0.1605 0.2259 0.9019 0.095 Uiso 0.654(10) 1 calc R U P A 1
C51' C 0.0141(16) 0.4445(13) 0.8722(10) 0.113(6) Uani 0.346(10) 1 d D . P A 2
H51D H 0.0280 0.4814 0.9383 0.169 Uiso 0.346(10) 1 calc R U P A 2
H51E H -0.0709 0.4092 0.8495 0.169 Uiso 0.346(10) 1 calc R U P A 2
H51F H 0.0418 0.5032 0.8393 0.169 Uiso 0.346(10) 1 calc R U P A 2
C52' C 0.2028(8) 0.3951(17) 0.9170(9) 0.113(6) Uani 0.346(10) 1 d D . P A 2
H52D H 0.1929 0.4179 0.9811 0.169 Uiso 0.346(10) 1 calc R U P A 2
H52E H 0.2469 0.4629 0.8999 0.169 Uiso 0.346(10) 1 calc R U P A 2
H52F H 0.2467 0.3350 0.9103 0.169 Uiso 0.346(10) 1 calc R U P A 2
C53' C 0.0103(16) 0.2440(10) 0.8817(10) 0.113(6) Uani 0.346(10) 1 d D . P A 2
H53D H 0.0556 0.1855 0.8822 0.169 Uiso 0.346(10) 1 calc R U P A 2
H53E H -0.0640 0.2101 0.8368 0.169 Uiso 0.346(10) 1 calc R U P A 2
H53F H -0.0075 0.2697 0.9431 0.169 Uiso 0.346(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(5) . ?
C1 C12 1.408(4) . ?
C1 C46 1.521(5) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C10 1.412(4) . ?
C3 C4 1.431(5) . ?
C4 C5 1.403(4) . ?
C4 C9 1.413(4) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(5) . ?
C6 C47 1.525(5) . ?
C7 C8 1.401(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(5) . ?
C8 C28 1.468(5) . ?
C9 N1 1.409(4) . ?
C10 N1 1.405(4) . ?
C10 C11 1.409(5) . ?
C11 C12 1.392(5) . ?
C11 C22 1.509(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(4) . ?
C13 C18 1.387(4) . ?
C13 N1 1.435(4) . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 C19 1.496(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N2 1.331(4) . ?
C19 N3 1.341(4) . ?
C20 N4 1.338(5) . ?
C20 N2 1.346(4) . ?
C20 C34 1.484(5) . ?
C21 N3 1.339(4) . ?
C21 N4 1.342(5) . ?
C21 C40 1.484(5) . ?
C22 C23 1.376(5) . ?
C22 C27 1.378(5) . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.386(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.380(5) . ?
C34 C35 1.385(6) . ?
C35 C36 1.368(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.379(6) . ?
C40 C45 1.394(5) . ?
C41 C42 1.392(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.361(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C49 1.521(5) . ?
C46 C48 1.532(5) . ?
C46 C50 1.536(5) . ?
C47 C52' 1.497(8) . ?
C47 C51 1.512(6) . ?
C47 C52 1.509(6) . ?
C47 C53' 1.533(8) . ?
C47 C51' 1.567(8) . ?
C47 C53 1.563(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 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
C2 C1 C12 116.9(3) . . ?
C2 C1 C46 122.4(3) . . ?
C12 C1 C46 120.6(3) . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C10 121.4(3) . . ?
C2 C3 C4 131.0(3) . . ?
C10 C3 C4 107.6(3) . . ?
C5 C4 C9 120.6(3) . . ?
C5 C4 C3 132.0(3) . . ?
C9 C4 C3 107.4(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 117.7(3) . . ?
C5 C6 C47 121.3(3) . . ?
C7 C6 C47 121.0(3) . . ?
C8 C7 C6 124.9(3) . . ?
C8 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C7 C8 C9 115.9(3) . . ?
C7 C8 C28 116.8(3) . . ?
C9 C8 C28 127.3(3) . . ?
N1 C9 C8 130.7(3) . . ?
N1 C9 C4 108.4(3) . . ?
C8 C9 C4 120.8(3) . . ?
N1 C10 C11 132.2(3) . . ?
N1 C10 C3 108.4(3) . . ?
C11 C10 C3 119.3(3) . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C22 118.3(3) . . ?
C10 C11 C22 124.6(3) . . ?
C11 C12 C1 124.7(3) . . ?
C11 C12 H12 117.7 . . ?
C1 C12 H12 117.7 . . ?
C14 C13 C18 119.9(3) . . ?
C14 C13 N1 120.2(3) . . ?
C18 C13 N1 119.8(3) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 C19 121.7(3) . . ?
C15 C16 C19 119.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N2 C19 N3 125.6(3) . . ?
N2 C19 C16 117.2(3) . . ?
N3 C19 C16 117.1(3) . . ?
N4 C20 N2 124.6(3) . . ?
N4 C20 C34 118.5(3) . . ?
N2 C20 C34 116.9(3) . . ?
N3 C21 N4 125.7(3) . . ?
N3 C21 C40 116.8(3) . . ?
N4 C21 C40 117.5(3) . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 C11 116.4(3) . . ?
C27 C22 C11 125.0(3) . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C22 121.9(4) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C33 C28 C29 117.2(3) . . ?
C33 C28 C8 120.4(3) . . ?
C29 C28 C8 122.2(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C28 122.3(4) . . ?
C32 C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
C39 C34 C35 119.4(4) . . ?
C39 C34 C20 119.9(4) . . ?
C35 C34 C20 120.6(3) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.1(5) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.6(4) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C38 118.6(4) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C45 119.1(4) . . ?
C41 C40 C21 120.7(3) . . ?
C45 C40 C21 120.2(4) . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C1 C46 C49 113.2(3) . . ?
C1 C46 C48 108.9(3) . . ?
C49 C46 C48 108.2(3) . . ?
C1 C46 C50 110.9(3) . . ?
C49 C46 C50 106.6(3) . . ?
C48 C46 C50 108.9(3) . . ?
C51 C47 C52 111.6(4) . . ?
C52' C47 C53' 111.0(7) . . ?
C52' C47 C6 117.1(6) . . ?
C51 C47 C6 111.1(4) . . ?
C52 C47 C6 109.2(3) . . ?
C53' C47 C6 104.2(6) . . ?
C52' C47 C51' 107.6(6) . . ?
C53' C47 C51' 105.8(6) . . ?
C6 C47 C51' 110.6(6) . . ?
C51 C47 C53 106.8(4) . . ?
C52 C47 C53 107.0(4) . . ?
C6 C47 C53 111.1(4) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C10 N1 C9 108.2(3) . . ?
C10 N1 C13 125.7(3) . . ?
C9 N1 C13 126.1(3) . . ?
C19 N2 C20 115.1(3) . . ?
C19 N3 C21 114.1(3) . . ?
C20 N4 C21 114.8(3) . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C51' H51D 109.5 . . ?
C47 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C47 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C47 C52' H52D 109.5 . . ?
C47 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C47 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C47 C53' H53D 109.5 . . ?
C47 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C47 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C1 C2 C3 -0.1(5) . . . . ?
C46 C1 C2 C3 177.9(3) . . . . ?
C1 C2 C3 C10 -0.6(5) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C10 C3 C4 C5 178.2(3) . . . . ?
C2 C3 C4 C9 179.5(3) . . . . ?
C10 C3 C4 C9 -0.9(4) . . . . ?
C9 C4 C5 C6 -0.3(5) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C4 C5 C6 C47 177.4(3) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C47 C6 C7 C8 -176.9(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C6 C7 C8 C28 -179.8(3) . . . . ?
C7 C8 C9 N1 178.9(3) . . . . ?
C28 C8 C9 N1 -2.0(6) . . . . ?
C7 C8 C9 C4 0.3(5) . . . . ?
C28 C8 C9 C4 179.4(3) . . . . ?
C5 C4 C9 N1 -178.8(3) . . . . ?
C3 C4 C9 N1 0.4(4) . . . . ?
C5 C4 C9 C8 0.1(5) . . . . ?
C3 C4 C9 C8 179.3(3) . . . . ?
C2 C3 C10 N1 -179.3(3) . . . . ?
C4 C3 C10 N1 1.0(4) . . . . ?
C2 C3 C10 C11 1.8(5) . . . . ?
C4 C3 C10 C11 -177.9(3) . . . . ?
N1 C10 C11 C12 179.3(3) . . . . ?
C3 C10 C11 C12 -2.0(5) . . . . ?
N1 C10 C11 C22 -4.8(6) . . . . ?
C3 C10 C11 C22 173.8(3) . . . . ?
C10 C11 C12 C1 1.3(5) . . . . ?
C22 C11 C12 C1 -174.8(3) . . . . ?
C2 C1 C12 C11 -0.2(5) . . . . ?
C46 C1 C12 C11 -178.3(3) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
N1 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C14 C15 C16 C19 -177.0(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C19 C16 C17 C18 178.0(3) . . . . ?
C16 C17 C18 C13 -1.3(5) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
N1 C13 C18 C17 -179.8(3) . . . . ?
C17 C16 C19 N2 -175.6(3) . . . . ?
C15 C16 C19 N2 1.5(5) . . . . ?
C17 C16 C19 N3 3.0(5) . . . . ?
C15 C16 C19 N3 -179.8(3) . . . . ?
C12 C11 C22 C23 61.7(5) . . . . ?
C10 C11 C22 C23 -114.1(4) . . . . ?
C12 C11 C22 C27 -117.8(4) . . . . ?
C10 C11 C22 C27 66.4(5) . . . . ?
C27 C22 C23 C24 -2.2(6) . . . . ?
C11 C22 C23 C24 178.3(4) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 1.5(8) . . . . ?
C24 C25 C26 C27 -2.5(7) . . . . ?
C25 C26 C27 C22 1.1(7) . . . . ?
C23 C22 C27 C26 1.2(6) . . . . ?
C11 C22 C27 C26 -179.3(4) . . . . ?
C7 C8 C28 C33 73.7(4) . . . . ?
C9 C8 C28 C33 -105.4(4) . . . . ?
C7 C8 C28 C29 -100.9(4) . . . . ?
C9 C8 C28 C29 79.9(5) . . . . ?
C33 C28 C29 C30 -1.4(5) . . . . ?
C8 C28 C29 C30 173.5(4) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C31 C32 C33 C28 0.4(6) . . . . ?
C29 C28 C33 C32 0.3(6) . . . . ?
C8 C28 C33 C32 -174.6(4) . . . . ?
N4 C20 C34 C39 -4.7(6) . . . . ?
N2 C20 C34 C39 175.3(4) . . . . ?
N4 C20 C34 C35 173.8(4) . . . . ?
N2 C20 C34 C35 -6.2(5) . . . . ?
C39 C34 C35 C36 -0.1(7) . . . . ?
C20 C34 C35 C36 -178.5(4) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C35 C34 C39 C38 0.2(6) . . . . ?
C20 C34 C39 C38 178.7(4) . . . . ?
C37 C38 C39 C34 0.1(7) . . . . ?
N3 C21 C40 C41 -11.9(6) . . . . ?
N4 C21 C40 C41 169.1(4) . . . . ?
N3 C21 C40 C45 169.7(4) . . . . ?
N4 C21 C40 C45 -9.3(6) . . . . ?
C45 C40 C41 C42 -1.0(7) . . . . ?
C21 C40 C41 C42 -179.4(4) . . . . ?
C40 C41 C42 C43 0.2(7) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C42 C43 C44 C45 0.7(8) . . . . ?
C43 C44 C45 C40 -1.5(7) . . . . ?
C41 C40 C45 C44 1.7(7) . . . . ?
C21 C40 C45 C44 -179.9(4) . . . . ?
C2 C1 C46 C49 150.4(3) . . . . ?
C12 C1 C46 C49 -31.6(5) . . . . ?
C2 C1 C46 C48 -89.2(4) . . . . ?
C12 C1 C46 C48 88.8(4) . . . . ?
C2 C1 C46 C50 30.6(5) . . . . ?
C12 C1 C46 C50 -151.4(3) . . . . ?
C5 C6 C47 C52' -138.0(10) . . . . ?
C7 C6 C47 C52' 39.3(10) . . . . ?
C5 C6 C47 C51 62.2(5) . . . . ?
C7 C6 C47 C51 -120.5(5) . . . . ?
C5 C6 C47 C52 -61.3(5) . . . . ?
C7 C6 C47 C52 116.0(5) . . . . ?
C5 C6 C47 C53' 99.0(9) . . . . ?
C7 C6 C47 C53' -83.7(9) . . . . ?
C5 C6 C47 C51' -14.2(9) . . . . ?
C7 C6 C47 C51' 163.0(9) . . . . ?
C5 C6 C47 C53 -179.1(4) . . . . ?
C7 C6 C47 C53 -1.8(5) . . . . ?
C11 C10 N1 C9 177.9(3) . . . . ?
C3 C10 N1 C9 -0.8(4) . . . . ?
C11 C10 N1 C13 -0.1(6) . . . . ?
C3 C10 N1 C13 -178.8(3) . . . . ?
C8 C9 N1 C10 -178.5(3) . . . . ?
C4 C9 N1 C10 0.2(3) . . . . ?
C8 C9 N1 C13 -0.5(5) . . . . ?
C4 C9 N1 C13 178.2(3) . . . . ?
C14 C13 N1 C10 66.4(4) . . . . ?
C18 C13 N1 C10 -113.3(4) . . . . ?
C14 C13 N1 C9 -111.3(4) . . . . ?
C18 C13 N1 C9 69.0(4) . . . . ?
N3 C19 N2 C20 -2.9(6) . . . . ?
C16 C19 N2 C20 175.6(3) . . . . ?
N4 C20 N2 C19 -0.8(5) . . . . ?
C34 C20 N2 C19 179.2(3) . . . . ?
N2 C19 N3 C21 4.4(5) . . . . ?
C16 C19 N3 C21 -174.1(3) . . . . ?
N4 C21 N3 C19 -2.5(5) . . . . ?
C40 C21 N3 C19 178.5(3) . . . . ?
N2 C20 N4 C21 2.4(6) . . . . ?
C34 C20 N4 C21 -177.6(3) . . . . ?
N3 C21 N4 C20 -0.6(6) . . . . ?
C40 C21 N4 C20 178.4(3) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_D054
_database_code_depnum_ccdc_archive 'CCDC 1960018'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Cheng'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-04-20 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         'C77 H64 N6'
_chemical_formula_sum            'C77 H64 N6'
_chemical_formula_weight         1073.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.369(3)
_cell_length_b                   16.572(2)
_cell_length_c                   20.320(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.726(3)
_cell_angle_gamma                90
_cell_volume                     6097.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1489
_cell_measurement_theta_min      2.2497
_cell_measurement_theta_max      17.3331

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31646
_diffrn_reflns_av_unetI/netI     0.2155
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10773
_reflns_number_gt                3189
_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.
 
 _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, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_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)+(0.0150P)²] 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_number_reflns         10773
_refine_ls_number_parameters     754
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2310
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_restrained_S_all      0.841
_refine_ls_shift/su_max          0.001
_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
N1 N 1.00085(17) 0.32381(18) 0.18880(17) 0.0488(9) Uani 1 1 d . . . . .
N2 N 0.8157(2) 0.6498(2) 0.27671(19) 0.0745(12) Uani 1 1 d . . . . .
N3 N 0.8789(2) 0.3784(2) -0.13916(19) 0.0747(12) Uani 1 1 d . . . . .
N4 N 0.75893(18) 0.5939(2) 0.07744(16) 0.0580(10) Uani 1 1 d . . . . .
N5 N 0.6845(2) 0.48127(18) 0.09406(17) 0.0574(10) Uani 1 1 d . . . . .
N6 N 0.6299(2) 0.6110(2) 0.07356(18) 0.0641(11) Uani 1 1 d . . . . .
C1 C 1.0732(2) 0.2594(2) 0.2747(2) 0.0514(12) Uani 1 1 d . . . . .
C2 C 1.1095(2) 0.2496(2) 0.3399(2) 0.0607(13) Uani 1 1 d . . . . .
H2 H 1.1409 0.2042 0.3508 0.073 Uiso 1 1 calc R U . . .
C3 C 1.1010(2) 0.3043(3) 0.3894(2) 0.0604(13) Uani 1 1 d . . . . .
C4 C 1.0524(2) 0.3694(2) 0.3700(2) 0.0613(13) Uani 1 1 d . . . . .
H4 H 1.0454 0.4076 0.4032 0.074 Uiso 1 1 calc R U . . .
C5 C 1.0143(2) 0.3814(2) 0.3060(2) 0.0523(12) Uani 1 1 d . . . . .
C6 C 1.0271(2) 0.3265(2) 0.2577(2) 0.0505(11) Uani 1 1 d . . . . .
C7 C 1.0277(2) 0.2521(2) 0.1626(2) 0.0493(11) Uani 1 1 d . . . . .
C8 C 1.0177(2) 0.2206(2) 0.0982(2) 0.0520(12) Uani 1 1 d . . . . .
C9 C 1.0463(2) 0.1429(2) 0.0921(2) 0.0611(13) Uani 1 1 d . . . . .
H9 H 1.0384 0.1184 0.0493 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0858(2) 0.0994(3) 0.1458(2) 0.0587(13) Uani 1 1 d . . . . .
C11 C 1.0998(2) 0.1351(2) 0.2068(2) 0.0578(12) Uani 1 1 d . . . . .
H11 H 1.1285 0.1079 0.2434 0.069 Uiso 1 1 calc R U . . .
C12 C 1.0717(2) 0.2125(2) 0.2157(2) 0.0508(12) Uani 1 1 d . . . . .
C13 C 0.9618(2) 0.4507(3) 0.2966(2) 0.0545(12) Uani 1 1 d . . . . .
C14 C 0.9876(2) 0.5303(3) 0.3060(2) 0.0626(13) Uani 1 1 d . . . . .
H14 H 1.0393 0.5397 0.3164 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9398(2) 0.5955(2) 0.3004(2) 0.0646(13) Uani 1 1 d . . . . .
H15 H 0.9588 0.6486 0.3080 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8645(3) 0.5832(3) 0.2838(2) 0.0590(13) Uani 1 1 d . . . . .
C17 C 0.8380(2) 0.5050(3) 0.2755(2) 0.0624(13) Uani 1 1 d . . . . .
H17 H 0.7863 0.4957 0.2648 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8862(3) 0.4404(2) 0.2827(2) 0.0581(13) Uani 1 1 d . . . . .
H18 H 0.8667 0.3872 0.2778 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8372(2) 0.7242(3) 0.2514(3) 0.0667(14) Uani 1 1 d . . . . .
C20 C 0.8697(3) 0.7271(3) 0.1961(3) 0.0775(15) Uani 1 1 d . . . . .
H20 H 0.8785 0.6784 0.1741 0.093 Uiso 1 1 calc R U . . .
C21 C 0.8902(3) 0.8003(4) 0.1714(3) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.9136 0.8014 0.1332 0.128 Uiso 1 1 calc R U . . .
C22 C 0.8768(3) 0.8703(4) 0.2019(4) 0.118(3) Uani 1 1 d . . . . .
H22 H 0.8896 0.9206 0.1844 0.142 Uiso 1 1 calc R U . . .
C23 C 0.8449(4) 0.8679(4) 0.2579(4) 0.123(3) Uani 1 1 d . . . . .
H23 H 0.8364 0.9167 0.2798 0.148 Uiso 1 1 calc R U . . .
C24 C 0.8248(3) 0.7949(4) 0.2831(3) 0.0983(19) Uani 1 1 d . . . . .
H24 H 0.8027 0.7938 0.3221 0.118 Uiso 1 1 calc R U . . .
C25 C 0.7417(3) 0.6404(3) 0.2861(3) 0.0651(14) Uani 1 1 d . . . . .
C26 C 0.7261(3) 0.6000(3) 0.3413(3) 0.0793(16) Uani 1 1 d . . . . .
H26 H 0.7652 0.5811 0.3743 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6540(4) 0.5868(3) 0.3488(3) 0.0935(19) Uani 1 1 d . . . . .
H27 H 0.6435 0.5589 0.3869 0.112 Uiso 1 1 calc R U . . .
C28 C 0.5979(4) 0.6135(3) 0.3022(4) 0.109(3) Uani 1 1 d . . . . .
H28 H 0.5483 0.6025 0.3069 0.131 Uiso 1 1 calc R U . . .
C29 C 0.6121(4) 0.6561(3) 0.2484(3) 0.101(2) Uani 1 1 d . . . . .
H29 H 0.5724 0.6764 0.2167 0.121 Uiso 1 1 calc R U . . .
C30 C 0.6846(3) 0.6698(3) 0.2399(3) 0.0837(16) Uani 1 1 d . . . . .
H30 H 0.6945 0.6994 0.2023 0.100 Uiso 1 1 calc R U . . .
C31 C 0.9386(2) 0.3696(2) 0.15494(19) 0.0455(11) Uani 1 1 d . . . . .
C32 C 0.9475(2) 0.4518(2) 0.14289(19) 0.0510(12) Uani 1 1 d . . . . .
H32 H 0.9952 0.4757 0.1510 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8858(2) 0.4980(2) 0.11887(19) 0.0500(11) Uani 1 1 d . . . . .
H33 H 0.8917 0.5538 0.1103 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8160(2) 0.4645(2) 0.1072(2) 0.0486(11) Uani 1 1 d . . . . .
C35 C 0.8094(2) 0.3813(2) 0.11488(18) 0.0518(12) Uani 1 1 d . . . . .
H35 H 0.7623 0.3565 0.1036 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8702(2) 0.3346(2) 0.1386(2) 0.0531(12) Uani 1 1 d . . . . .
H36 H 0.8648 0.2780 0.1436 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7497(3) 0.5156(3) 0.0915(2) 0.0525(12) Uani 1 1 d . . . . .
C38 C 0.6969(3) 0.6378(3) 0.0681(2) 0.0605(13) Uani 1 1 d . . . . .
C39 C 0.6265(2) 0.5317(3) 0.0856(2) 0.0561(12) Uani 1 1 d . . . . .
C40 C 0.7656(3) 0.7516(3) 0.0277(3) 0.0905(17) Uani 1 1 d . . . . .
H40 H 0.8051 0.7155 0.0251 0.109 Uiso 1 1 calc R U . . .
C41 C 0.7713(3) 0.8312(3) 0.0093(3) 0.126(2) Uani 1 1 d . . . . .
H41 H 0.8138 0.8497 -0.0071 0.151 Uiso 1 1 calc R U . . .
C42 C 0.7144(4) 0.8831(4) 0.0152(4) 0.156(3) Uani 1 1 d . . . . .
H42 H 0.7178 0.9380 0.0028 0.187 Uiso 1 1 calc R U . . .
C43 C 0.6537(4) 0.8575(4) 0.0383(4) 0.165(3) Uani 1 1 d . . . . .
H43 H 0.6156 0.8947 0.0429 0.198 Uiso 1 1 calc R U . . .
C44 C 0.6467(3) 0.7757(3) 0.0555(3) 0.125(2) Uani 1 1 d . . . . .
H44 H 0.6036 0.7567 0.0707 0.150 Uiso 1 1 calc R U . . .
C45 C 0.7040(3) 0.7240(3) 0.0496(2) 0.0707(14) Uani 1 1 d . . . . .
C46 C 0.5535(3) 0.4979(3) 0.0905(2) 0.0598(13) Uani 1 1 d . . . . .
C47 C 0.4945(3) 0.5475(3) 0.0974(2) 0.0836(16) Uani 1 1 d . . . . .
H47 H 0.5013 0.6043 0.0990 0.100 Uiso 1 1 calc R U . . .
C48 C 0.4264(3) 0.5161(3) 0.1020(3) 0.104(2) Uani 1 1 d . . . . .
H48 H 0.3869 0.5509 0.1078 0.125 Uiso 1 1 calc R U . . .
C49 C 0.4158(3) 0.4352(4) 0.0982(3) 0.0978(19) Uani 1 1 d . . . . .
H49 H 0.3688 0.4136 0.1020 0.117 Uiso 1 1 calc R U . . .
C50 C 0.4717(3) 0.3842(3) 0.0888(2) 0.0866(16) Uani 1 1 d . . . . .
H50 H 0.4630 0.3278 0.0839 0.104 Uiso 1 1 calc R U . . .
C51 C 0.5415(3) 0.4157(3) 0.0866(2) 0.0758(15) Uani 1 1 d . . . . .
H51 H 0.5812 0.3804 0.0824 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9808(2) 0.2628(3) 0.0379(2) 0.0529(12) Uani 1 1 d . . . . .
C53 C 1.0021(2) 0.3408(2) 0.0220(2) 0.0594(13) Uani 1 1 d . . . . .
H53 H 1.0397 0.3684 0.0513 0.071 Uiso 1 1 calc R U . . .
C54 C 0.9686(3) 0.3772(3) -0.0360(2) 0.0654(14) Uani 1 1 d . . . . .
H54 H 0.9842 0.4297 -0.0463 0.078 Uiso 1 1 calc R U . . .
C55 C 0.9134(3) 0.3403(3) -0.0796(2) 0.0610(13) Uani 1 1 d . . . . .
C56 C 0.8918(2) 0.2631(3) -0.0644(2) 0.0664(13) Uani 1 1 d . . . . .
H56 H 0.8541 0.2357 -0.0937 0.080 Uiso 1 1 calc R U . . .
C57 C 0.9260(3) 0.2266(2) -0.0061(2) 0.0662(14) Uani 1 1 d . . . . .
H57 H 0.9106 0.1738 0.0038 0.079 Uiso 1 1 calc R U . . .
C58 C 0.8523(2) 0.4591(3) -0.1368(3) 0.0618(13) Uani 1 1 d . . . . .
C59 C 0.8282(3) 0.4860(3) -0.0796(2) 0.0806(16) Uani 1 1 d . . . . .
H59 H 0.8278 0.4506 -0.0429 0.097 Uiso 1 1 calc R U . . .
C60 C 0.8049(3) 0.5648(3) -0.0764(3) 0.0920(18) Uani 1 1 d . . . . .
H60 H 0.7891 0.5838 -0.0370 0.110 Uiso 1 1 calc R U . . .
C61 C 0.8041(3) 0.6156(3) -0.1294(3) 0.0915(18) Uani 1 1 d . . . . .
H61 H 0.7869 0.6694 -0.1271 0.110 Uiso 1 1 calc R U . . .
C62 C 0.8282(2) 0.5890(3) -0.1860(3) 0.0784(16) Uani 1 1 d . . . . .
H62 H 0.8279 0.6246 -0.2227 0.094 Uiso 1 1 calc R U . . .
C63 C 0.8531(2) 0.5104(3) -0.1898(2) 0.0651(13) Uani 1 1 d . . . . .
H63 H 0.8706 0.4922 -0.2286 0.078 Uiso 1 1 calc R U . . .
C64 C 0.8685(3) 0.3360(3) -0.2003(2) 0.0647(13) Uani 1 1 d . . . . .
C65 C 0.8048(3) 0.3422(3) -0.2446(3) 0.0902(17) Uani 1 1 d . . . . .
H65 H 0.7653 0.3735 -0.2337 0.108 Uiso 1 1 calc R U . . .
C66 C 0.7968(3) 0.3038(3) -0.3049(3) 0.120(2) Uani 1 1 d . . . . .
H66 H 0.7518 0.3091 -0.3354 0.144 Uiso 1 1 calc R U . . .
C67 C 0.8529(4) 0.2573(3) -0.3220(3) 0.108(2) Uani 1 1 d . . . . .
H67 H 0.8481 0.2322 -0.3646 0.130 Uiso 1 1 calc R U . . .
C68 C 0.9157(3) 0.2486(3) -0.2760(3) 0.0884(17) Uani 1 1 d . . . . .
H68 H 0.9538 0.2141 -0.2856 0.106 Uiso 1 1 calc R U . . .
C69 C 0.9247(3) 0.2885(3) -0.2165(2) 0.0729(14) Uani 1 1 d . . . . .
H69 H 0.9698 0.2836 -0.1860 0.087 Uiso 1 1 calc R U . . .
C70 C 1.1068(3) 0.0102(3) 0.1346(3) 0.0757(15) Uani 1 1 d . . . . .
C71 C 1.0380(3) -0.0398(3) 0.1220(4) 0.174(3) Uani 1 1 d . . . . .
H71A H 1.0032 -0.0164 0.0850 0.261 Uiso 1 1 calc R U . . .
H71B H 1.0153 -0.0409 0.1623 0.261 Uiso 1 1 calc R U . . .
H71C H 1.0505 -0.0949 0.1104 0.261 Uiso 1 1 calc R U . . .
C72 C 1.1422(4) 0.0003(3) 0.0761(4) 0.202(4) Uani 1 1 d . U . . .
H72A H 1.1879 0.0318 0.0819 0.304 Uiso 1 1 calc R U . . .
H72B H 1.1088 0.0192 0.0363 0.304 Uiso 1 1 calc R U . . .
H72C H 1.1536 -0.0569 0.0708 0.304 Uiso 1 1 calc R U . . .
C73 C 1.1526(4) -0.0241(3) 0.1931(4) 0.247(5) Uani 1 1 d . U . . .
H73A H 1.1566 -0.0826 0.1872 0.371 Uiso 1 1 calc R U . . .
H73B H 1.1301 -0.0132 0.2326 0.371 Uiso 1 1 calc R U . . .
H73C H 1.2019 0.0002 0.1989 0.371 Uiso 1 1 calc R U . . .
C74 C 1.1415(3) 0.2992(3) 0.4602(3) 0.0750(15) Uani 1 1 d . . . . .
C75 C 1.0914(3) 0.3081(4) 0.5104(2) 0.168(3) Uani 1 1 d . . . . .
H75A H 1.0743 0.3641 0.5107 0.253 Uiso 1 1 calc R U . . .
H75B H 1.1182 0.2939 0.5548 0.253 Uiso 1 1 calc R U . . .
H75C H 1.0488 0.2722 0.4987 0.253 Uiso 1 1 calc R U . . .
C76 C 1.2003(3) 0.3641(3) 0.4705(3) 0.154(3) Uani 1 1 d . . . . .
H76A H 1.2259 0.3655 0.4319 0.231 Uiso 1 1 calc R U . . .
H76B H 1.2359 0.3521 0.5110 0.231 Uiso 1 1 calc R U . . .
H76C H 1.1772 0.4165 0.4754 0.231 Uiso 1 1 calc R U . . .
C77 C 1.1833(3) 0.2197(3) 0.4740(2) 0.158(3) Uani 1 1 d . . . . .
H77A H 1.1481 0.1749 0.4698 0.237 Uiso 1 1 calc R U . . .
H77B H 1.2119 0.2206 0.5193 0.237 Uiso 1 1 calc R U . . .
H77C H 1.2169 0.2127 0.4417 0.237 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.402(4) . ?
N1 C7 1.424(4) . ?
N1 C31 1.446(4) . ?
N2 C16 1.413(4) . ?
N2 C25 1.413(5) . ?
N2 C19 1.418(5) . ?
N3 C64 1.413(5) . ?
N3 C55 1.416(5) . ?
N3 C58 1.428(5) . ?
N4 C38 1.338(5) . ?
N4 C37 1.346(4) . ?
N5 C37 1.335(4) . ?
N5 C39 1.343(4) . ?
N6 C38 1.331(5) . ?
N6 C39 1.340(4) . ?
C1 C2 1.388(5) . ?
C1 C6 1.406(5) . ?
C1 C12 1.427(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(5) . ?
C3 C74 1.506(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 C13 1.491(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.398(5) . ?
C8 C9 1.403(4) . ?
C8 C52 1.474(5) . ?
C9 C10 1.403(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(5) . ?
C10 C70 1.554(5) . ?
C11 C12 1.405(4) . ?
C11 H11 0.9500 . ?
C13 C18 1.380(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.359(5) . ?
C19 C24 1.373(5) . ?
C20 C21 1.389(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.374(6) . ?
C25 C26 1.378(5) . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.349(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.373(5) . ?
C31 C32 1.398(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C37 1.472(5) . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C45 1.489(5) . ?
C39 C46 1.472(5) . ?
C40 C45 1.361(5) . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.348(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C46 C51 1.380(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.372(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.355(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.368(5) . ?
C52 C53 1.405(4) . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(5) . ?
C56 C57 1.381(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.374(5) . ?
C58 C59 1.385(5) . ?
C59 C60 1.378(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.365(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.354(5) . ?
C64 C69 1.380(5) . ?
C65 C66 1.365(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.378(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.363(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.365(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C72 1.456(6) . ?
C70 C73 1.452(6) . ?
C70 C71 1.497(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.492(6) . ?
C74 C76 1.513(5) . ?
C74 C77 1.527(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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
C6 N1 C7 108.5(3) . . ?
C6 N1 C31 124.7(3) . . ?
C7 N1 C31 123.8(3) . . ?
C16 N2 C25 120.5(4) . . ?
C16 N2 C19 120.4(4) . . ?
C25 N2 C19 118.5(4) . . ?
C64 N3 C55 120.3(4) . . ?
C64 N3 C58 120.0(4) . . ?
C55 N3 C58 119.6(4) . . ?
C38 N4 C37 114.9(4) . . ?
C37 N5 C39 115.4(4) . . ?
C38 N6 C39 114.6(4) . . ?
C2 C1 C6 120.0(4) . . ?
C2 C1 C12 132.6(4) . . ?
C6 C1 C12 107.4(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 116.2(4) . . ?
C2 C3 C74 124.0(4) . . ?
C4 C3 C74 119.7(4) . . ?
C5 C4 C3 124.6(4) . . ?
C5 C4 H4 117.7 . . ?
C3 C4 H4 117.7 . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 C13 116.5(4) . . ?
C6 C5 C13 126.7(4) . . ?
C5 C6 N1 131.0(4) . . ?
C5 C6 C1 120.8(4) . . ?
N1 C6 C1 108.2(4) . . ?
C8 C7 C12 121.1(4) . . ?
C8 C7 N1 131.8(4) . . ?
C12 C7 N1 107.1(4) . . ?
C7 C8 C9 115.8(4) . . ?
C7 C8 C52 124.9(4) . . ?
C9 C8 C52 119.3(4) . . ?
C10 C9 C8 123.7(4) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C70 122.3(4) . . ?
C9 C10 C70 118.9(4) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 C1 108.7(4) . . ?
C11 C12 C1 130.5(4) . . ?
C18 C13 C14 116.7(4) . . ?
C18 C13 C5 122.5(4) . . ?
C14 C13 C5 120.6(4) . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 N2 120.1(4) . . ?
C17 C16 N2 121.0(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C13 C18 C17 122.1(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 N2 121.2(5) . . ?
C24 C19 N2 119.6(5) . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.6(6) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C30 C25 C26 119.3(5) . . ?
C30 C25 N2 120.6(5) . . ?
C26 C25 N2 120.0(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.5(5) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C36 C31 C32 119.9(4) . . ?
C36 C31 N1 120.7(4) . . ?
C32 C31 N1 119.2(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 118.3(4) . . ?
C33 C34 C37 121.0(4) . . ?
C35 C34 C37 120.6(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N5 C37 N4 124.4(4) . . ?
N5 C37 C34 117.4(4) . . ?
N4 C37 C34 118.2(4) . . ?
N6 C38 N4 125.7(4) . . ?
N6 C38 C45 117.6(4) . . ?
N4 C38 C45 116.7(5) . . ?
N6 C39 N5 124.9(4) . . ?
N6 C39 C46 117.2(4) . . ?
N5 C39 C46 117.9(4) . . ?
C45 C40 C41 121.0(5) . . ?
C45 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.2(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 118.2(5) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C40 C45 C44 120.6(5) . . ?
C40 C45 C38 121.1(5) . . ?
C44 C45 C38 118.3(5) . . ?
C51 C46 C47 118.1(5) . . ?
C51 C46 C39 120.7(4) . . ?
C47 C46 C39 121.2(5) . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 119.3(5) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C46 C51 C50 120.5(5) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C57 C52 C53 117.2(4) . . ?
C57 C52 C8 121.4(4) . . ?
C53 C52 C8 121.4(4) . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 122.2(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 118.3(4) . . ?
C54 C55 N3 121.9(5) . . ?
C56 C55 N3 119.8(5) . . ?
C57 C56 C55 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C52 C57 C56 123.0(4) . . ?
C52 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C63 C58 C59 120.4(4) . . ?
C63 C58 N3 120.3(5) . . ?
C59 C58 N3 119.3(5) . . ?
C60 C59 C58 119.3(5) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C61 C60 C59 120.6(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.2(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 119.4(5) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C69 118.8(5) . . ?
C65 C64 N3 121.3(5) . . ?
C69 C64 N3 119.8(5) . . ?
C64 C65 C66 120.7(5) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 121.0(6) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 117.9(6) . . ?
C68 C67 H67 121.0 . . ?
C66 C67 H67 121.0 . . ?
C67 C68 C69 121.2(5) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C64 120.2(5) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
C72 C70 C73 110.3(5) . . ?
C72 C70 C71 106.1(5) . . ?
C73 C70 C71 106.1(5) . . ?
C72 C70 C10 112.6(4) . . ?
C73 C70 C10 112.1(4) . . ?
C71 C70 C10 109.2(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C3 112.7(4) . . ?
C75 C74 C76 110.1(5) . . ?
C3 C74 C76 108.6(4) . . ?
C75 C74 C77 108.0(4) . . ?
C3 C74 C77 112.1(4) . . ?
C76 C74 C77 105.2(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.5(6) . . . . ?
C12 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C74 -177.0(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C74 C3 C4 C5 177.8(4) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 C13 176.0(4) . . . . ?
C4 C5 C6 N1 -176.3(4) . . . . ?
C13 C5 C6 N1 5.8(7) . . . . ?
C4 C5 C6 C1 3.8(6) . . . . ?
C13 C5 C6 C1 -174.1(4) . . . . ?
C7 N1 C6 C5 -176.9(4) . . . . ?
C31 N1 C6 C5 -16.0(7) . . . . ?
C7 N1 C6 C1 2.9(4) . . . . ?
C31 N1 C6 C1 163.9(3) . . . . ?
C2 C1 C6 C5 -3.2(6) . . . . ?
C12 C1 C6 C5 176.6(4) . . . . ?
C2 C1 C6 N1 177.0(3) . . . . ?
C12 C1 C6 N1 -3.3(4) . . . . ?
C6 N1 C7 C8 179.5(4) . . . . ?
C31 N1 C7 C8 18.3(6) . . . . ?
C6 N1 C7 C12 -1.4(4) . . . . ?
C31 N1 C7 C12 -162.5(3) . . . . ?
C12 C7 C8 C9 7.9(6) . . . . ?
N1 C7 C8 C9 -173.1(4) . . . . ?
C12 C7 C8 C52 -171.6(4) . . . . ?
N1 C7 C8 C52 7.5(7) . . . . ?
C7 C8 C9 C10 -3.0(6) . . . . ?
C52 C8 C9 C10 176.5(4) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
C8 C9 C10 C70 173.0(4) . . . . ?
C9 C10 C11 C12 3.1(6) . . . . ?
C70 C10 C11 C12 -172.3(4) . . . . ?
C8 C7 C12 C11 -7.6(6) . . . . ?
N1 C7 C12 C11 173.2(3) . . . . ?
C8 C7 C12 C1 178.5(4) . . . . ?
N1 C7 C12 C1 -0.7(4) . . . . ?
C10 C11 C12 C7 1.8(6) . . . . ?
C10 C11 C12 C1 174.1(4) . . . . ?
C2 C1 C12 C7 -177.8(4) . . . . ?
C6 C1 C12 C7 2.5(5) . . . . ?
C2 C1 C12 C11 9.1(8) . . . . ?
C6 C1 C12 C11 -170.6(4) . . . . ?
C4 C5 C13 C18 -110.8(5) . . . . ?
C6 C5 C13 C18 67.1(6) . . . . ?
C4 C5 C13 C14 65.0(5) . . . . ?
C6 C5 C13 C14 -117.1(5) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
C5 C13 C14 C15 -177.1(4) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C14 C15 C16 N2 -178.7(4) . . . . ?
C25 N2 C16 C15 -154.8(4) . . . . ?
C19 N2 C16 C15 33.7(7) . . . . ?
C25 N2 C16 C17 24.0(7) . . . . ?
C19 N2 C16 C17 -147.5(4) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
N2 C16 C17 C18 -179.9(4) . . . . ?
C14 C13 C18 C17 2.6(7) . . . . ?
C5 C13 C18 C17 178.5(4) . . . . ?
C16 C17 C18 C13 -1.6(7) . . . . ?
C16 N2 C19 C20 46.3(7) . . . . ?
C25 N2 C19 C20 -125.4(5) . . . . ?
C16 N2 C19 C24 -133.9(5) . . . . ?
C25 N2 C19 C24 54.4(6) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
N2 C19 C20 C21 179.6(4) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C20 C21 C22 C23 1.7(10) . . . . ?
C21 C22 C23 C24 -1.2(11) . . . . ?
C20 C19 C24 C23 0.7(8) . . . . ?
N2 C19 C24 C23 -179.1(5) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C16 N2 C25 C30 -130.9(5) . . . . ?
C19 N2 C25 C30 40.7(6) . . . . ?
C16 N2 C25 C26 47.7(6) . . . . ?
C19 N2 C25 C26 -140.6(5) . . . . ?
C30 C25 C26 C27 2.3(7) . . . . ?
N2 C25 C26 C27 -176.4(4) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 -2.2(9) . . . . ?
C27 C28 C29 C30 2.4(9) . . . . ?
C26 C25 C30 C29 -2.1(7) . . . . ?
N2 C25 C30 C29 176.6(4) . . . . ?
C28 C29 C30 C25 -0.2(8) . . . . ?
C6 N1 C31 C36 -99.0(5) . . . . ?
C7 N1 C31 C36 59.1(5) . . . . ?
C6 N1 C31 C32 76.7(5) . . . . ?
C7 N1 C31 C32 -125.1(4) . . . . ?
C36 C31 C32 C33 4.6(6) . . . . ?
N1 C31 C32 C33 -171.2(3) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C35 -5.2(6) . . . . ?
C32 C33 C34 C37 170.6(4) . . . . ?
C33 C34 C35 C36 5.0(6) . . . . ?
C37 C34 C35 C36 -170.8(4) . . . . ?
C32 C31 C36 C35 -4.8(6) . . . . ?
N1 C31 C36 C35 170.9(3) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C39 N5 C37 N4 -4.1(6) . . . . ?
C39 N5 C37 C34 174.0(4) . . . . ?
C38 N4 C37 N5 2.4(6) . . . . ?
C38 N4 C37 C34 -175.8(4) . . . . ?
C33 C34 C37 N5 -166.9(4) . . . . ?
C35 C34 C37 N5 8.9(6) . . . . ?
C33 C34 C37 N4 11.4(6) . . . . ?
C35 C34 C37 N4 -172.9(4) . . . . ?
C39 N6 C38 N4 -4.1(7) . . . . ?
C39 N6 C38 C45 175.5(4) . . . . ?
C37 N4 C38 N6 2.1(7) . . . . ?
C37 N4 C38 C45 -177.5(4) . . . . ?
C38 N6 C39 N5 2.0(6) . . . . ?
C38 N6 C39 C46 -178.5(4) . . . . ?
C37 N5 C39 N6 1.8(6) . . . . ?
C37 N5 C39 C46 -177.7(4) . . . . ?
C45 C40 C41 C42 1.8(10) . . . . ?
C40 C41 C42 C43 -0.2(12) . . . . ?
C41 C42 C43 C44 -1.5(14) . . . . ?
C42 C43 C44 C45 1.6(11) . . . . ?
C41 C40 C45 C44 -1.7(8) . . . . ?
C41 C40 C45 C38 178.6(5) . . . . ?
C43 C44 C45 C40 -0.1(9) . . . . ?
C43 C44 C45 C38 179.7(5) . . . . ?
N6 C38 C45 C40 -164.3(5) . . . . ?
N4 C38 C45 C40 15.4(7) . . . . ?
N6 C38 C45 C44 16.0(7) . . . . ?
N4 C38 C45 C44 -164.4(5) . . . . ?
N6 C39 C46 C51 164.2(4) . . . . ?
N5 C39 C46 C51 -16.3(7) . . . . ?
N6 C39 C46 C47 -14.1(7) . . . . ?
N5 C39 C46 C47 165.4(4) . . . . ?
C51 C46 C47 C48 1.6(8) . . . . ?
C39 C46 C47 C48 180.0(5) . . . . ?
C46 C47 C48 C49 -1.5(9) . . . . ?
C47 C48 C49 C50 -1.0(9) . . . . ?
C48 C49 C50 C51 3.2(9) . . . . ?
C47 C46 C51 C50 0.7(7) . . . . ?
C39 C46 C51 C50 -177.7(4) . . . . ?
C49 C50 C51 C46 -3.1(8) . . . . ?
C7 C8 C52 C57 -129.7(5) . . . . ?
C9 C8 C52 C57 50.9(6) . . . . ?
C7 C8 C52 C53 52.6(6) . . . . ?
C9 C8 C52 C53 -126.9(4) . . . . ?
C57 C52 C53 C54 -0.5(6) . . . . ?
C8 C52 C53 C54 177.3(4) . . . . ?
C52 C53 C54 C55 0.9(6) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C53 C54 C55 N3 179.7(4) . . . . ?
C64 N3 C55 C54 132.8(5) . . . . ?
C58 N3 C55 C54 -49.3(6) . . . . ?
C64 N3 C55 C56 -46.7(6) . . . . ?
C58 N3 C55 C56 131.3(4) . . . . ?
C54 C55 C56 C57 0.5(6) . . . . ?
N3 C55 C56 C57 180.0(4) . . . . ?
C53 C52 C57 C56 0.2(6) . . . . ?
C8 C52 C57 C56 -177.7(4) . . . . ?
C55 C56 C57 C52 -0.2(7) . . . . ?
C64 N3 C58 C63 -34.5(6) . . . . ?
C55 N3 C58 C63 147.6(4) . . . . ?
C64 N3 C58 C59 147.8(4) . . . . ?
C55 N3 C58 C59 -30.2(6) . . . . ?
C63 C58 C59 C60 0.2(7) . . . . ?
N3 C58 C59 C60 177.9(4) . . . . ?
C58 C59 C60 C61 1.1(8) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C60 C61 C62 C63 0.2(8) . . . . ?
C59 C58 C63 C62 -1.2(7) . . . . ?
N3 C58 C63 C62 -179.0(4) . . . . ?
C61 C62 C63 C58 1.0(7) . . . . ?
C55 N3 C64 C65 138.4(5) . . . . ?
C58 N3 C64 C65 -39.6(7) . . . . ?
C55 N3 C64 C69 -43.1(6) . . . . ?
C58 N3 C64 C69 139.0(4) . . . . ?
C69 C64 C65 C66 -1.6(8) . . . . ?
N3 C64 C65 C66 177.0(5) . . . . ?
C64 C65 C66 C67 0.5(9) . . . . ?
C65 C66 C67 C68 2.3(9) . . . . ?
C66 C67 C68 C69 -4.0(9) . . . . ?
C67 C68 C69 C64 3.0(8) . . . . ?
C65 C64 C69 C68 -0.1(7) . . . . ?
N3 C64 C69 C68 -178.7(4) . . . . ?
C11 C10 C70 C72 -134.5(5) . . . . ?
C9 C10 C70 C72 50.2(7) . . . . ?
C11 C10 C70 C73 -9.4(8) . . . . ?
C9 C10 C70 C73 175.2(6) . . . . ?
C11 C10 C70 C71 107.9(6) . . . . ?
C9 C10 C70 C71 -67.4(6) . . . . ?
C2 C3 C74 C75 -131.3(5) . . . . ?
C4 C3 C74 C75 50.6(6) . . . . ?
C2 C3 C74 C76 106.4(5) . . . . ?
C4 C3 C74 C76 -71.7(6) . . . . ?
C2 C3 C74 C77 -9.3(7) . . . . ?
C4 C3 C74 C77 172.6(4) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_g031_sq
_database_code_depnum_ccdc_archive 'CCDC 1960019'
loop_
_audit_author_name
_audit_author_address
'Yanxiang Cheng'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2019-10-18 deposited with the CCDC.	2020-04-20 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         'C93 H96 N6'
_chemical_formula_sum            'C93 H96 N6'
_chemical_formula_weight         1297.76

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'
N N 0.0061 0.0033 '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                   12.351(2)
_cell_length_b                   18.250(3)
_cell_length_c                   19.587(4)
_cell_angle_alpha                101.343(4)
_cell_angle_beta                 93.315(4)
_cell_angle_gamma                108.024(4)
_cell_volume                     4082.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    188(2)
_cell_measurement_reflns_used    1799
_cell_measurement_theta_min      2.405
_cell_measurement_theta_max      19.747

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      188(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21865
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.748
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             14669
_reflns_number_gt                5601
_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, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14669
_refine_ls_number_parameters     937
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2452
_refine_ls_wR_factor_gt          0.1865
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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
N1 N 0.1496(3) -0.00116(15) 0.08564(15) 0.0503(8) Uani 1 1 d . . . . .
N2 N 0.0220(3) 0.26708(17) 0.30084(16) 0.0615(9) Uani 1 1 d . . . . .
N3 N 0.1192(4) 0.3970(2) 0.36915(19) 0.0773(11) Uani 1 1 d . . . . .
N4 N 0.2223(3) 0.32290(19) 0.30493(17) 0.0688(10) Uani 1 1 d . . . . .
N5 N -0.1355(3) -0.0003(2) 0.37660(17) 0.0722(10) Uani 1 1 d . . . . .
N6 N 0.1734(3) 0.36507(17) 0.10400(18) 0.0669(10) Uani 1 1 d . . . . .
C1 C 0.1362(3) -0.0768(2) 0.0985(2) 0.0494(10) Uani 1 1 d . . . . .
C2 C 0.0833(3) -0.1143(2) 0.1503(2) 0.0528(10) Uani 1 1 d . . . . .
C3 C 0.0821(3) -0.1915(2) 0.1451(2) 0.0610(11) Uani 1 1 d . . . . .
H3 H 0.0453 -0.2184 0.1786 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1304(4) -0.2333(2) 0.0946(2) 0.0567(11) Uani 1 1 d . . . . .
C5 C 0.1819(3) -0.1946(2) 0.0460(2) 0.0544(11) Uani 1 1 d . . . . .
H5 H 0.2164 -0.2205 0.0112 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1845(3) -0.1168(2) 0.04693(19) 0.0481(10) Uani 1 1 d . . . . .
C7 C 0.2330(3) -0.06320(19) 0.00234(19) 0.0463(9) Uani 1 1 d . . . . .
C8 C 0.2945(3) -0.0707(2) -0.0538(2) 0.0555(11) Uani 1 1 d . . . . .
H8 H 0.3061 -0.1196 -0.0714 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3397(3) -0.0071(2) -0.0852(2) 0.0544(10) Uani 1 1 d . . . . .
C10 C 0.3171(3) 0.0633(2) -0.0573(2) 0.0552(10) Uani 1 1 d . . . . .
H10 H 0.3477 0.1073 -0.0777 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2533(3) 0.07283(19) -0.00211(19) 0.0474(9) Uani 1 1 d . . . . .
C12 C 0.2122(3) 0.0081(2) 0.0284(2) 0.0483(10) Uani 1 1 d . . . . .
C13 C 0.1201(4) -0.3187(2) 0.0942(2) 0.0676(12) Uani 1 1 d . . . . .
C14 C -0.0080(5) -0.3697(2) 0.0729(3) 0.1026(17) Uani 1 1 d . . . . .
H14A H -0.0372 -0.3587 0.0298 0.123 Uiso 1 1 calc R U . . .
H14B H -0.0523 -0.3568 0.1106 0.123 Uiso 1 1 calc R U . . .
H14C H -0.0153 -0.4259 0.0648 0.123 Uiso 1 1 calc R U . . .
C15 C 0.1585(5) -0.3258(3) 0.1674(3) 0.119(2) Uani 1 1 d . . . . .
H15A H 0.1490 -0.3813 0.1668 0.142 Uiso 1 1 calc R U . . .
H15B H 0.1116 -0.3071 0.2009 0.142 Uiso 1 1 calc R U . . .
H15C H 0.2394 -0.2937 0.1815 0.142 Uiso 1 1 calc R U . . .
C16 C 0.1850(5) -0.3517(3) 0.0408(3) 0.1117(19) Uani 1 1 d . . . . .
H16A H 0.1571 -0.3482 -0.0059 0.134 Uiso 1 1 calc R U . . .
H16B H 0.1734 -0.4071 0.0414 0.134 Uiso 1 1 calc R U . . .
H16C H 0.2670 -0.3212 0.0520 0.134 Uiso 1 1 calc R U . . .
C17 C 0.4079(4) -0.0151(2) -0.1468(2) 0.0626(11) Uani 1 1 d . . . . .
C18 C 0.4972(5) -0.0525(3) -0.1324(3) 0.118(2) Uani 1 1 d . . . . .
H18A H 0.5446 -0.0233 -0.0876 0.141 Uiso 1 1 calc R U . . .
H18B H 0.5460 -0.0509 -0.1702 0.141 Uiso 1 1 calc R U . . .
H18C H 0.4593 -0.1075 -0.1301 0.141 Uiso 1 1 calc R U . . .
C19 C 0.4646(5) 0.0631(3) -0.1660(3) 0.131(2) Uani 1 1 d . . . . .
H19A H 0.4058 0.0855 -0.1786 0.157 Uiso 1 1 calc R U . . .
H19B H 0.5069 0.0546 -0.2060 0.157 Uiso 1 1 calc R U . . .
H19C H 0.5179 0.0997 -0.1258 0.157 Uiso 1 1 calc R U . . .
C20 C 0.3244(5) -0.0705(3) -0.2112(2) 0.1092(18) Uani 1 1 d . . . . .
H20A H 0.2916 -0.1232 -0.2019 0.131 Uiso 1 1 calc R U . . .
H20B H 0.3660 -0.0742 -0.2522 0.131 Uiso 1 1 calc R U . . .
H20C H 0.2626 -0.0493 -0.2206 0.131 Uiso 1 1 calc R U . . .
C21 C 0.1385(3) 0.0634(2) 0.13656(19) 0.0481(10) Uani 1 1 d . . . . .
C22 C 0.0333(3) 0.07020(19) 0.1502(2) 0.0538(10) Uani 1 1 d . . . . .
H22 H -0.0353 0.0306 0.1261 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0276(3) 0.1339(2) 0.1982(2) 0.0576(11) Uani 1 1 d . . . . .
H23 H -0.0453 0.1381 0.2072 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1271(4) 0.1930(2) 0.23441(19) 0.0540(10) Uani 1 1 d . . . . .
C25 C 0.2329(4) 0.1854(2) 0.2204(2) 0.0652(12) Uani 1 1 d . . . . .
H25 H 0.3017 0.2255 0.2433 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2381(3) 0.1201(2) 0.1738(2) 0.0680(12) Uani 1 1 d . . . . .
H26 H 0.3104 0.1137 0.1669 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1227(4) 0.2648(2) 0.2821(2) 0.0590(11) Uani 1 1 d . . . . .
C28 C 0.0242(4) 0.3347(3) 0.3453(2) 0.0709(13) Uani 1 1 d . . . . .
C29 C 0.2162(4) 0.3880(2) 0.3471(2) 0.0707(13) Uani 1 1 d . . . . .
C30 C -0.0836(5) 0.3400(3) 0.3703(2) 0.0769(13) Uani 1 1 d . . . . .
C31 C -0.1796(5) 0.2752(4) 0.3551(3) 0.1072(18) Uani 1 1 d . . . . .
H31 H -0.1763 0.2266 0.3285 0.129 Uiso 1 1 calc R U . . .
C32 C -0.2821(6) 0.2789(4) 0.3779(4) 0.148(3) Uani 1 1 d . . . . .
H32 H -0.3491 0.2336 0.3667 0.178 Uiso 1 1 calc R U . . .
C33 C -0.2851(7) 0.3497(5) 0.4172(4) 0.148(3) Uani 1 1 d . . . . .
H33 H -0.3552 0.3534 0.4326 0.177 Uiso 1 1 calc R U . . .
C34 C -0.1893(8) 0.4138(5) 0.4340(3) 0.140(3) Uani 1 1 d . . . . .
H34 H -0.1918 0.4615 0.4627 0.168 Uiso 1 1 calc R U . . .
C35 C -0.0875(5) 0.4103(3) 0.4097(2) 0.1010(17) Uani 1 1 d . . . . .
H35 H -0.0210 0.4560 0.4201 0.121 Uiso 1 1 calc R U . . .
C36 C 0.3267(5) 0.4549(2) 0.3732(2) 0.0847(15) Uani 1 1 d . . . . .
C37 C 0.3247(5) 0.5292(3) 0.4053(3) 0.127(2) Uani 1 1 d . . . . .
H37 H 0.2533 0.5378 0.4105 0.152 Uiso 1 1 calc R U . . .
C38 C 0.4245(7) 0.5896(4) 0.4294(4) 0.164(3) Uani 1 1 d . . . . .
H38 H 0.4233 0.6406 0.4514 0.197 Uiso 1 1 calc R U . . .
C39 C 0.5244(7) 0.5766(5) 0.4217(4) 0.179(4) Uani 1 1 d . . . . .
H39 H 0.5937 0.6192 0.4390 0.214 Uiso 1 1 calc R U . . .
C40 C 0.5307(6) 0.5057(4) 0.3904(4) 0.148(3) Uani 1 1 d . . . . .
H40 H 0.6032 0.4987 0.3855 0.178 Uiso 1 1 calc R U . . .
C41 C 0.4313(6) 0.4436(3) 0.3657(3) 0.117(2) Uani 1 1 d . . . . .
H41 H 0.4343 0.3932 0.3436 0.140 Uiso 1 1 calc R U . . .
C42 C 0.0276(4) -0.0792(2) 0.2064(2) 0.0546(10) Uani 1 1 d . . . . .
C43 C -0.0907(4) -0.1001(2) 0.2030(2) 0.0647(12) Uani 1 1 d . . . . .
H43 H -0.1362 -0.1350 0.1616 0.078 Uiso 1 1 calc R U . . .
C44 C -0.1451(4) -0.0732(2) 0.2559(2) 0.0669(12) Uani 1 1 d . . . . .
H44 H -0.2263 -0.0870 0.2498 0.080 Uiso 1 1 calc R U . . .
C45 C -0.0817(4) -0.0253(2) 0.3194(2) 0.0597(11) Uani 1 1 d . . . . .
C46 C 0.0371(4) -0.0038(2) 0.3235(2) 0.0610(11) Uani 1 1 d . . . . .
H46 H 0.0827 0.0299 0.3654 0.073 Uiso 1 1 calc R U . . .
C47 C 0.0906(4) -0.0299(2) 0.2685(2) 0.0597(11) Uani 1 1 d . . . . .
H47 H 0.1720 -0.0138 0.2732 0.072 Uiso 1 1 calc R U . . .
C48 C -0.2542(4) -0.0381(3) 0.3784(2) 0.0677(12) Uani 1 1 d . . . . .
C49 C -0.2995(4) -0.1190(3) 0.3692(3) 0.0891(15) Uani 1 1 d . . . . .
H49 H -0.2497 -0.1497 0.3631 0.107 Uiso 1 1 calc R U . . .
C50 C -0.4152(5) -0.1567(3) 0.3688(3) 0.1016(17) Uani 1 1 d . . . . .
H50 H -0.4431 -0.2126 0.3622 0.122 Uiso 1 1 calc R U . . .
C51 C -0.4910(4) -0.1150(4) 0.3778(2) 0.0887(15) Uani 1 1 d . . . . .
C52 C -0.4454(5) -0.0340(3) 0.3876(2) 0.0887(15) Uani 1 1 d . . . . .
H52 H -0.4951 -0.0033 0.3948 0.106 Uiso 1 1 calc R U . . .
C53 C -0.3292(4) 0.0044(3) 0.3873(2) 0.0775(13) Uani 1 1 d . . . . .
H53 H -0.3013 0.0603 0.3934 0.093 Uiso 1 1 calc R U . . .
C54 C -0.6205(5) -0.1535(4) 0.3771(3) 0.1131(19) Uani 1 1 d . . . . .
C55 C -0.6855(6) -0.1304(5) 0.3205(4) 0.191(4) Uani 1 1 d . . . . .
H55A H -0.7671 -0.1620 0.3143 0.230 Uiso 1 1 calc R U . . .
H55B H -0.6541 -0.1401 0.2760 0.230 Uiso 1 1 calc R U . . .
H55C H -0.6771 -0.0741 0.3348 0.230 Uiso 1 1 calc R U . . .
C56 C -0.6527(5) -0.1373(5) 0.4489(3) 0.223(5) Uani 1 1 d . . . . .
H56A H -0.6168 -0.1628 0.4788 0.267 Uiso 1 1 calc R U . . .
H56B H -0.7363 -0.1583 0.4470 0.267 Uiso 1 1 calc R U . . .
H56C H -0.6262 -0.0801 0.4683 0.267 Uiso 1 1 calc R U . . .
C57 C -0.6573(6) -0.2435(4) 0.3486(4) 0.184(3) Uani 1 1 d . . . . .
H57A H -0.6290 -0.2677 0.3832 0.220 Uiso 1 1 calc R U . . .
H57B H -0.6252 -0.2550 0.3047 0.220 Uiso 1 1 calc R U . . .
H57C H -0.7413 -0.2654 0.3398 0.220 Uiso 1 1 calc R U . . .
C58 C -0.0796(4) 0.0696(3) 0.4290(2) 0.0619(11) Uani 1 1 d . . . . .
C59 C -0.0791(4) 0.0671(3) 0.4988(2) 0.0697(12) Uani 1 1 d . . . . .
H59 H -0.1113 0.0177 0.5110 0.084 Uiso 1 1 calc R U . . .
C60 C -0.0325(4) 0.1352(3) 0.5518(2) 0.0743(13) Uani 1 1 d . . . . .
H60 H -0.0337 0.1314 0.5994 0.089 Uiso 1 1 calc R U . . .
C61 C 0.0150(4) 0.2076(3) 0.5366(2) 0.0724(12) Uani 1 1 d . . . . .
C62 C 0.0180(4) 0.2090(3) 0.4649(3) 0.0920(16) Uani 1 1 d . . . . .
H62 H 0.0537 0.2579 0.4524 0.110 Uiso 1 1 calc R U . . .
C63 C -0.0295(4) 0.1414(3) 0.4124(2) 0.0865(15) Uani 1 1 d . . . . .
H63 H -0.0275 0.1445 0.3646 0.104 Uiso 1 1 calc R U . . .
C64 C 0.0632(5) 0.2848(3) 0.5929(3) 0.0903(15) Uani 1 1 d . U . . .
C65 C -0.0077(7) 0.3350(4) 0.5882(4) 0.180(3) Uani 1 1 d . . . . .
H65A H 0.0148 0.3793 0.6294 0.216 Uiso 1 1 calc R U . . .
H65B H -0.0886 0.3039 0.5867 0.216 Uiso 1 1 calc R U . . .
H65C H 0.0032 0.3554 0.5455 0.216 Uiso 1 1 calc R U . . .
C66 C 0.1843(6) 0.3231(5) 0.5916(4) 0.255(6) Uani 1 1 d . . . . .
H66A H 0.1947 0.3486 0.5517 0.307 Uiso 1 1 calc R U . . .
H66B H 0.2237 0.2837 0.5868 0.307 Uiso 1 1 calc R U . . .
H66C H 0.2165 0.3631 0.6353 0.307 Uiso 1 1 calc R U . . .
C67 C 0.0526(7) 0.2689(4) 0.6666(3) 0.188(4) Uani 1 1 d . U . . .
H67A H 0.0851 0.2273 0.6715 0.226 Uiso 1 1 calc R U . . .
H67B H -0.0285 0.2519 0.6737 0.226 Uiso 1 1 calc R U . . .
H67C H 0.0946 0.3174 0.7017 0.226 Uiso 1 1 calc R U . . .
C68 C 0.2328(3) 0.1499(2) 0.02148(19) 0.0511(10) Uani 1 1 d . . . . .
C69 C 0.1261(4) 0.1568(2) 0.0118(2) 0.0616(11) Uani 1 1 d . . . . .
H69 H 0.0641 0.1121 -0.0129 0.074 Uiso 1 1 calc R U . . .
C70 C 0.1057(4) 0.2271(2) 0.0370(2) 0.0609(11) Uani 1 1 d . . . . .
H70 H 0.0305 0.2298 0.0289 0.073 Uiso 1 1 calc R U . . .
C71 C 0.1939(4) 0.2939(2) 0.07403(19) 0.0542(10) Uani 1 1 d . . . . .
C72 C 0.3032(4) 0.2889(2) 0.0816(2) 0.0658(12) Uani 1 1 d . . . . .
H72 H 0.3653 0.3340 0.1057 0.079 Uiso 1 1 calc R U . . .
C73 C 0.3233(4) 0.2182(2) 0.0544(2) 0.0728(13) Uani 1 1 d . . . . .
H73 H 0.3995 0.2165 0.0582 0.087 Uiso 1 1 calc R U . . .
C74 C 0.0685(4) 0.3693(2) 0.12389(19) 0.0578(11) Uani 1 1 d . . . . .
C75 C -0.0153(4) 0.3069(2) 0.1426(2) 0.0694(12) Uani 1 1 d . . . . .
H75 H 0.0005 0.2595 0.1439 0.083 Uiso 1 1 calc R U . . .
C76 C -0.1192(4) 0.3127(2) 0.1591(2) 0.0708(12) Uani 1 1 d . . . . .
H76 H -0.1745 0.2678 0.1686 0.085 Uiso 1 1 calc R U . . .
C77 C -0.1470(4) 0.3815(3) 0.1625(2) 0.0681(12) Uani 1 1 d . . . . .
C78 C -0.0601(5) 0.4441(3) 0.1501(2) 0.0783(14) Uani 1 1 d . . . . .
H78 H -0.0717 0.4940 0.1564 0.094 Uiso 1 1 calc R U . . .
C79 C 0.0429(4) 0.4393(2) 0.1292(2) 0.0798(14) Uani 1 1 d . . . . .
H79 H 0.0967 0.4841 0.1183 0.096 Uiso 1 1 calc R U . . .
C80 C -0.2617(4) 0.3909(3) 0.1797(3) 0.0872(15) Uani 1 1 d . . . . .
C81 C -0.3453(5) 0.3152(4) 0.1896(4) 0.165(3) Uani 1 1 d . . . . .
H81A H -0.3563 0.2733 0.1474 0.198 Uiso 1 1 calc R U . . .
H81B H -0.4191 0.3228 0.1977 0.198 Uiso 1 1 calc R U . . .
H81C H -0.3152 0.3001 0.2301 0.198 Uiso 1 1 calc R U . . .
C82 C -0.3177(5) 0.4121(4) 0.1185(3) 0.150(3) Uani 1 1 d . . . . .
H82A H -0.2650 0.4601 0.1083 0.180 Uiso 1 1 calc R U . . .
H82B H -0.3888 0.4215 0.1308 0.180 Uiso 1 1 calc R U . . .
H82C H -0.3352 0.3685 0.0770 0.180 Uiso 1 1 calc R U . . .
C83 C -0.2453(5) 0.4557(4) 0.2436(3) 0.148(3) Uani 1 1 d . . . . .
H83A H -0.2178 0.4404 0.2848 0.177 Uiso 1 1 calc R U . . .
H83B H -0.3186 0.4646 0.2504 0.177 Uiso 1 1 calc R U . . .
H83C H -0.1889 0.5044 0.2374 0.177 Uiso 1 1 calc R U . . .
C84 C 0.2682(4) 0.4364(2) 0.1165(2) 0.0608(11) Uani 1 1 d . . . . .
C85 C 0.3203(5) 0.4767(3) 0.1824(3) 0.0994(17) Uani 1 1 d . . . . .
H85 H 0.2911 0.4575 0.2215 0.119 Uiso 1 1 calc R U . . .
C86 C 0.4143(5) 0.5447(3) 0.1939(3) 0.1026(18) Uani 1 1 d . . . . .
H86 H 0.4480 0.5702 0.2408 0.123 Uiso 1 1 calc R U . . .
C87 C 0.4610(4) 0.5769(2) 0.1405(3) 0.0719(13) Uani 1 1 d . . . . .
C88 C 0.4074(4) 0.5363(3) 0.0749(3) 0.0821(14) Uani 1 1 d . . . . .
H88 H 0.4364 0.5558 0.0358 0.098 Uiso 1 1 calc R U . . .
C89 C 0.3132(4) 0.4683(2) 0.0626(2) 0.0732(13) Uani 1 1 d . . . . .
H89 H 0.2790 0.4431 0.0157 0.088 Uiso 1 1 calc R U . . .
C90 C 0.5666(4) 0.6516(2) 0.1542(3) 0.0915(16) Uani 1 1 d D . . . .
C91 C 0.6320(11) 0.6673(7) 0.2312(5) 0.144(5) Uani 0.54 1 d D . P A 1
H91A H 0.7028 0.7125 0.2379 0.173 Uiso 0.54 1 calc R U P A 1
H91B H 0.6509 0.6202 0.2367 0.173 Uiso 0.54 1 calc R U P A 1
H91C H 0.5824 0.6787 0.2662 0.173 Uiso 0.54 1 calc R U P A 1
C92 C 0.6521(10) 0.6414(8) 0.1044(7) 0.149(7) Uani 0.54 1 d D . P A 1
H92A H 0.6130 0.6222 0.0562 0.179 Uiso 0.54 1 calc R U P A 1
H92B H 0.6866 0.6031 0.1162 0.179 Uiso 0.54 1 calc R U P A 1
H92C H 0.7122 0.6924 0.1085 0.179 Uiso 0.54 1 calc R U P A 1
C93 C 0.5266(12) 0.7206(7) 0.1523(9) 0.148(7) Uani 0.54 1 d D . P A 1
H93A H 0.5907 0.7698 0.1703 0.177 Uiso 0.54 1 calc R U P A 1
H93B H 0.4646 0.7191 0.1816 0.177 Uiso 0.54 1 calc R U P A 1
H93C H 0.4984 0.7182 0.1039 0.177 Uiso 0.54 1 calc R U P A 1
C91' C 0.5597(16) 0.7140(8) 0.2135(8) 0.164(9) Uani 0.46 1 d D . P A 2
H91D H 0.5805 0.7005 0.2573 0.197 Uiso 0.46 1 d R U P A 2
H91E H 0.4818 0.7171 0.2124 0.197 Uiso 0.46 1 d R U P A 2
H91F H 0.6138 0.7652 0.2108 0.197 Uiso 0.46 1 d R U P A 2
C92' C 0.6760(11) 0.6303(9) 0.1626(10) 0.158(9) Uani 0.46 1 d D . P A 2
H92D H 0.7355 0.6635 0.1404 0.189 Uiso 0.46 1 d R U P A 2
H92E H 0.6592 0.5745 0.1394 0.189 Uiso 0.46 1 d R U P A 2
H92F H 0.7031 0.6385 0.2124 0.189 Uiso 0.46 1 d R U P A 2
C93' C 0.5742(13) 0.6887(8) 0.0857(6) 0.119(5) Uani 0.46 1 d D . P A 2
H93D H 0.5090 0.7078 0.0802 0.143 Uiso 0.46 1 d R U P A 2
H93E H 0.5718 0.6485 0.0439 0.143 Uiso 0.46 1 d R U P A 2
H93F H 0.6460 0.7330 0.0919 0.143 Uiso 0.46 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.406(4) . ?
N1 C1 1.413(4) . ?
N1 C21 1.433(4) . ?
N2 C27 1.328(5) . ?
N2 C28 1.355(5) . ?
N3 C28 1.338(5) . ?
N3 C29 1.342(5) . ?
N4 C27 1.334(5) . ?
N4 C29 1.332(5) . ?
N5 C45 1.406(5) . ?
N5 C58 1.420(5) . ?
N5 C48 1.420(5) . ?
N6 C74 1.395(5) . ?
N6 C71 1.420(4) . ?
N6 C84 1.423(5) . ?
C1 C6 1.400(5) . ?
C1 C2 1.412(5) . ?
C2 C3 1.388(5) . ?
C2 C42 1.476(5) . ?
C3 C4 1.403(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(5) . ?
C4 C13 1.523(5) . ?
C5 C6 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(5) . ?
C7 C8 1.380(5) . ?
C7 C12 1.407(4) . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(5) . ?
C9 C17 1.519(5) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(5) . ?
C11 C68 1.494(4) . ?
C13 C16 1.498(6) . ?
C13 C15 1.527(6) . ?
C13 C14 1.549(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.506(5) . ?
C17 C19 1.514(6) . ?
C17 C20 1.544(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.379(5) . ?
C21 C26 1.388(5) . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 C27 1.470(5) . ?
C25 C26 1.373(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C30 1.469(6) . ?
C29 C36 1.503(6) . ?
C30 C31 1.359(6) . ?
C30 C35 1.378(6) . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C41 1.381(7) . ?
C37 C38 1.358(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.338(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.347(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.385(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.360(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C46 C47 1.379(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.379(6) . ?
C48 C53 1.378(6) . ?
C49 C50 1.379(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(6) . ?
C51 C54 1.533(7) . ?
C52 C53 1.389(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C56 1.482(7) . ?
C54 C55 1.532(8) . ?
C54 C57 1.537(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.377(5) . ?
C58 C63 1.377(5) . ?
C59 C60 1.391(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.412(6) . ?
C61 C64 1.532(6) . ?
C62 C63 1.381(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C66 1.446(7) . ?
C64 C65 1.460(7) . ?
C64 C67 1.532(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.368(5) . ?
C68 C73 1.399(5) . ?
C69 C70 1.385(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(5) . ?
C72 C73 1.398(5) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.394(5) . ?
C74 C75 1.407(5) . ?
C75 C76 1.371(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(6) . ?
C77 C80 1.528(6) . ?
C78 C79 1.381(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C83 1.499(6) . ?
C80 C81 1.503(7) . ?
C80 C82 1.522(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.363(6) . ?
C84 C89 1.368(5) . ?
C85 C86 1.380(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.368(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.364(6) . ?
C87 C90 1.531(6) . ?
C88 C89 1.382(6) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91' 1.486(8) . ?
C90 C93 1.494(7) . ?
C90 C92 1.506(7) . ?
C90 C92' 1.526(8) . ?
C90 C91 1.599(7) . ?
C90 C93' 1.612(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C91' H91D 0.9800 . ?
C91' H91E 0.9800 . ?
C91' H91F 0.9800 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 0.9800 . ?
C93' H93D 0.9800 . ?
C93' H93E 0.9800 . ?
C93' H93F 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
C12 N1 C1 108.8(3) . . ?
C12 N1 C21 124.0(3) . . ?
C1 N1 C21 123.8(3) . . ?
C27 N2 C28 115.6(4) . . ?
C28 N3 C29 115.2(3) . . ?
C27 N4 C29 115.8(4) . . ?
C45 N5 C58 122.0(4) . . ?
C45 N5 C48 120.4(3) . . ?
C58 N5 C48 117.0(3) . . ?
C74 N6 C71 124.6(3) . . ?
C74 N6 C84 118.2(3) . . ?
C71 N6 C84 117.2(3) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 N1 108.1(3) . . ?
C2 C1 N1 131.5(3) . . ?
C3 C2 C1 115.6(4) . . ?
C3 C2 C42 118.8(4) . . ?
C1 C2 C42 125.6(3) . . ?
C2 C3 C4 125.7(4) . . ?
C2 C3 H3 117.2 . . ?
C4 C3 H3 117.2 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C13 123.1(4) . . ?
C3 C4 C13 120.0(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 C7 107.6(3) . . ?
C5 C6 C7 131.7(3) . . ?
C8 C7 C12 120.8(4) . . ?
C8 C7 C6 132.0(3) . . ?
C12 C7 C6 107.1(3) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 116.5(4) . . ?
C8 C9 C17 120.9(3) . . ?
C10 C9 C17 122.6(4) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 116.6(3) . . ?
C10 C11 C68 119.5(3) . . ?
C12 C11 C68 123.9(3) . . ?
C11 C12 N1 131.1(3) . . ?
C11 C12 C7 120.6(4) . . ?
N1 C12 C7 108.3(3) . . ?
C16 C13 C15 110.9(4) . . ?
C16 C13 C4 112.7(4) . . ?
C15 C13 C4 110.2(3) . . ?
C16 C13 C14 106.3(4) . . ?
C15 C13 C14 108.7(4) . . ?
C4 C13 C14 107.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 109.5(4) . . ?
C18 C17 C9 111.2(4) . . ?
C19 C17 C9 112.8(3) . . ?
C18 C17 C20 107.3(4) . . ?
C19 C17 C20 107.6(4) . . ?
C9 C17 C20 108.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 N1 122.5(3) . . ?
C26 C21 N1 118.0(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C27 119.7(4) . . ?
C23 C24 C27 121.8(4) . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N2 C27 N4 124.5(3) . . ?
N2 C27 C24 118.6(4) . . ?
N4 C27 C24 116.8(4) . . ?
N3 C28 N2 124.1(4) . . ?
N3 C28 C30 117.5(4) . . ?
N2 C28 C30 118.4(4) . . ?
N4 C29 N3 124.7(4) . . ?
N4 C29 C36 117.2(4) . . ?
N3 C29 C36 118.1(4) . . ?
C31 C30 C35 119.8(5) . . ?
C31 C30 C28 120.0(4) . . ?
C35 C30 C28 120.2(5) . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 119.4(6) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C41 119.0(5) . . ?
C37 C36 C29 120.1(5) . . ?
C41 C36 C29 120.9(4) . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 122.7(7) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 119.2(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C36 119.6(6) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
C47 C42 C43 116.4(4) . . ?
C47 C42 C2 121.4(4) . . ?
C43 C42 C2 121.8(4) . . ?
C44 C43 C42 123.4(4) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 116.9(4) . . ?
C46 C45 N5 121.4(4) . . ?
C44 C45 N5 121.7(4) . . ?
C47 C46 C45 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 121.1(4) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C49 C48 C53 117.4(4) . . ?
C49 C48 N5 121.2(4) . . ?
C53 C48 N5 121.4(4) . . ?
C48 C49 C50 121.8(5) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 116.7(5) . . ?
C50 C51 C54 123.8(6) . . ?
C52 C51 C54 119.5(5) . . ?
C51 C52 C53 122.3(4) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C48 C53 C52 120.4(5) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C56 C54 C51 110.4(5) . . ?
C56 C54 C55 116.2(7) . . ?
C51 C54 C55 109.4(5) . . ?
C56 C54 C57 108.9(6) . . ?
C51 C54 C57 111.0(5) . . ?
C55 C54 C57 100.5(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 118.3(4) . . ?
C59 C58 N5 119.6(4) . . ?
C63 C58 N5 122.0(4) . . ?
C58 C59 C60 121.5(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 121.3(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 116.7(4) . . ?
C60 C61 C64 123.3(4) . . ?
C62 C61 C64 119.9(5) . . ?
C63 C62 C61 121.8(4) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C58 C63 C62 120.3(4) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C66 C64 C65 114.5(6) . . ?
C66 C64 C61 111.9(4) . . ?
C65 C64 C61 110.1(5) . . ?
C66 C64 C67 105.6(6) . . ?
C65 C64 C67 103.3(6) . . ?
C61 C64 C67 110.9(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 117.4(3) . . ?
C69 C68 C11 121.9(3) . . ?
C73 C68 C11 120.7(4) . . ?
C68 C69 C70 122.1(4) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C69 C70 C71 120.8(4) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C72 C71 C70 117.9(3) . . ?
C72 C71 N6 120.4(4) . . ?
C70 C71 N6 121.7(4) . . ?
C71 C72 C73 120.7(4) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C68 120.9(4) . . ?
C72 C73 H73 119.6 . . ?
C68 C73 H73 119.6 . . ?
C79 C74 N6 120.4(4) . . ?
C79 C74 C75 115.6(4) . . ?
N6 C74 C75 124.0(3) . . ?
C76 C75 C74 121.9(4) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C77 122.9(4) . . ?
C75 C76 H76 118.6 . . ?
C77 C76 H76 118.6 . . ?
C78 C77 C76 114.3(4) . . ?
C78 C77 C80 120.5(4) . . ?
C76 C77 C80 125.1(4) . . ?
C79 C78 C77 124.4(4) . . ?
C79 C78 H78 117.8 . . ?
C77 C78 H78 117.8 . . ?
C78 C79 C74 120.5(4) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
C83 C80 C81 109.9(5) . . ?
C83 C80 C82 108.0(5) . . ?
C81 C80 C82 106.0(5) . . ?
C83 C80 C77 111.1(4) . . ?
C81 C80 C77 112.0(4) . . ?
C82 C80 C77 109.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 116.0(4) . . ?
C85 C84 N6 122.4(4) . . ?
C89 C84 N6 121.6(4) . . ?
C84 C85 C86 122.0(5) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C87 C86 C85 122.8(5) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
C88 C87 C86 114.6(4) . . ?
C88 C87 C90 123.3(5) . . ?
C86 C87 C90 122.1(5) . . ?
C87 C88 C89 123.3(4) . . ?
C87 C88 H88 118.3 . . ?
C89 C88 H88 118.3 . . ?
C84 C89 C88 121.3(4) . . ?
C84 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C93 C90 C92 114.8(7) . . ?
C91' C90 C92' 113.2(7) . . ?
C91' C90 C87 112.5(8) . . ?
C93 C90 C87 108.2(7) . . ?
C92 C90 C87 110.9(6) . . ?
C92' C90 C87 110.2(7) . . ?
C93 C90 C91 106.8(6) . . ?
C92 C90 C91 105.8(6) . . ?
C87 C90 C91 110.2(5) . . ?
C91' C90 C93' 106.4(6) . . ?
C92' C90 C93' 105.3(6) . . ?
C87 C90 C93' 108.9(6) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C91' H91D 107.9 . . ?
C90 C91' H91E 110.9 . . ?
H91D C91' H91E 109.5 . . ?
C90 C91' H91F 109.6 . . ?
H91D C91' H91F 109.5 . . ?
H91E C91' H91F 109.5 . . ?
C90 C92' H92D 109.4 . . ?
C90 C92' H92E 108.6 . . ?
H92D C92' H92E 109.5 . . ?
C90 C92' H92F 110.4 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
C90 C93' H93D 108.8 . . ?
C90 C93' H93E 110.2 . . ?
H93D C93' H93E 109.5 . . ?
C90 C93' H93F 109.5 . . ?
H93D C93' H93F 109.5 . . ?
H93E C93' H93F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C6 -3.3(4) . . . . ?
C21 N1 C1 C6 -163.1(3) . . . . ?
C12 N1 C1 C2 178.3(4) . . . . ?
C21 N1 C1 C2 18.6(6) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
N1 C1 C2 C3 177.4(3) . . . . ?
C6 C1 C2 C42 -178.8(4) . . . . ?
N1 C1 C2 C42 -0.6(6) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C42 C2 C3 C4 179.6(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C13 -178.5(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C13 C4 C5 C6 177.1(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
N1 C1 C6 C7 2.1(4) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C1 C6 C7 C8 176.8(4) . . . . ?
C5 C6 C7 C8 -2.0(7) . . . . ?
C1 C6 C7 C12 -0.1(4) . . . . ?
C5 C6 C7 C12 -178.9(4) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
C6 C7 C8 C9 -175.1(4) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C7 C8 C9 C17 179.7(4) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C17 C9 C10 C11 178.6(4) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C9 C10 C11 C68 -178.4(3) . . . . ?
C10 C11 C12 N1 177.4(4) . . . . ?
C68 C11 C12 N1 -2.3(6) . . . . ?
C10 C11 C12 C7 -1.6(5) . . . . ?
C68 C11 C12 C7 178.7(3) . . . . ?
C1 N1 C12 C11 -175.9(4) . . . . ?
C21 N1 C12 C11 -16.2(6) . . . . ?
C1 N1 C12 C7 3.2(4) . . . . ?
C21 N1 C12 C7 162.9(3) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
C6 C7 C12 C11 177.3(3) . . . . ?
C8 C7 C12 N1 -179.2(3) . . . . ?
C6 C7 C12 N1 -1.9(4) . . . . ?
C5 C4 C13 C16 7.3(6) . . . . ?
C3 C4 C13 C16 -175.1(4) . . . . ?
C5 C4 C13 C15 131.7(5) . . . . ?
C3 C4 C13 C15 -50.7(5) . . . . ?
C5 C4 C13 C14 -109.8(5) . . . . ?
C3 C4 C13 C14 67.8(5) . . . . ?
C8 C9 C17 C18 -47.7(5) . . . . ?
C10 C9 C17 C18 133.2(4) . . . . ?
C8 C9 C17 C19 -171.2(4) . . . . ?
C10 C9 C17 C19 9.7(6) . . . . ?
C8 C9 C17 C20 69.9(5) . . . . ?
C10 C9 C17 C20 -109.2(4) . . . . ?
C12 N1 C21 C22 123.0(4) . . . . ?
C1 N1 C21 C22 -80.3(5) . . . . ?
C12 N1 C21 C26 -57.8(5) . . . . ?
C1 N1 C21 C26 98.9(4) . . . . ?
C26 C21 C22 C23 2.3(6) . . . . ?
N1 C21 C22 C23 -178.6(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C22 C23 C24 C27 175.2(4) . . . . ?
C23 C24 C25 C26 -1.9(6) . . . . ?
C27 C24 C25 C26 -177.3(4) . . . . ?
C24 C25 C26 C21 4.1(6) . . . . ?
C22 C21 C26 C25 -4.3(6) . . . . ?
N1 C21 C26 C25 176.5(4) . . . . ?
C28 N2 C27 N4 1.2(6) . . . . ?
C28 N2 C27 C24 179.5(3) . . . . ?
C29 N4 C27 N2 -2.8(6) . . . . ?
C29 N4 C27 C24 178.8(3) . . . . ?
C25 C24 C27 N2 -172.5(4) . . . . ?
C23 C24 C27 N2 12.2(6) . . . . ?
C25 C24 C27 N4 5.9(6) . . . . ?
C23 C24 C27 N4 -169.3(4) . . . . ?
C29 N3 C28 N2 -1.3(6) . . . . ?
C29 N3 C28 C30 177.3(4) . . . . ?
C27 N2 C28 N3 1.0(6) . . . . ?
C27 N2 C28 C30 -177.6(4) . . . . ?
C27 N4 C29 N3 2.4(6) . . . . ?
C27 N4 C29 C36 -179.4(4) . . . . ?
C28 N3 C29 N4 -0.5(6) . . . . ?
C28 N3 C29 C36 -178.7(4) . . . . ?
N3 C28 C30 C31 -171.5(5) . . . . ?
N2 C28 C30 C31 7.2(7) . . . . ?
N3 C28 C30 C35 7.9(6) . . . . ?
N2 C28 C30 C35 -173.4(4) . . . . ?
C35 C30 C31 C32 0.9(9) . . . . ?
C28 C30 C31 C32 -179.7(5) . . . . ?
C30 C31 C32 C33 -0.7(10) . . . . ?
C31 C32 C33 C34 -1.0(12) . . . . ?
C32 C33 C34 C35 2.6(13) . . . . ?
C31 C30 C35 C34 0.7(8) . . . . ?
C28 C30 C35 C34 -178.7(5) . . . . ?
C33 C34 C35 C30 -2.4(10) . . . . ?
N4 C29 C36 C37 167.2(5) . . . . ?
N3 C29 C36 C37 -14.5(7) . . . . ?
N4 C29 C36 C41 -12.9(7) . . . . ?
N3 C29 C36 C41 165.4(5) . . . . ?
C41 C36 C37 C38 -0.4(9) . . . . ?
C29 C36 C37 C38 179.5(6) . . . . ?
C36 C37 C38 C39 0.0(12) . . . . ?
C37 C38 C39 C40 0.5(15) . . . . ?
C38 C39 C40 C41 -0.6(14) . . . . ?
C39 C40 C41 C36 0.2(11) . . . . ?
C37 C36 C41 C40 0.3(9) . . . . ?
C29 C36 C41 C40 -179.6(5) . . . . ?
C3 C2 C42 C47 98.6(4) . . . . ?
C1 C2 C42 C47 -83.4(5) . . . . ?
C3 C2 C42 C43 -74.6(5) . . . . ?
C1 C2 C42 C43 103.3(5) . . . . ?
C47 C42 C43 C44 1.7(6) . . . . ?
C2 C42 C43 C44 175.2(4) . . . . ?
C42 C43 C44 C45 -3.7(6) . . . . ?
C43 C44 C45 C46 3.5(6) . . . . ?
C43 C44 C45 N5 -176.2(4) . . . . ?
C58 N5 C45 C46 25.4(6) . . . . ?
C48 N5 C45 C46 -164.0(4) . . . . ?
C58 N5 C45 C44 -154.8(4) . . . . ?
C48 N5 C45 C44 15.8(6) . . . . ?
C44 C45 C46 C47 -1.7(6) . . . . ?
N5 C45 C46 C47 178.1(3) . . . . ?
C45 C46 C47 C42 -0.2(6) . . . . ?
C43 C42 C47 C46 0.2(5) . . . . ?
C2 C42 C47 C46 -173.3(4) . . . . ?
C45 N5 C48 C49 52.8(6) . . . . ?
C58 N5 C48 C49 -136.1(4) . . . . ?
C45 N5 C48 C53 -125.4(4) . . . . ?
C58 N5 C48 C53 45.7(6) . . . . ?
C53 C48 C49 C50 0.2(7) . . . . ?
N5 C48 C49 C50 -178.1(4) . . . . ?
C48 C49 C50 C51 -0.2(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C49 C50 C51 C54 179.4(5) . . . . ?
C50 C51 C52 C53 1.1(7) . . . . ?
C54 C51 C52 C53 -178.7(5) . . . . ?
C49 C48 C53 C52 0.5(7) . . . . ?
N5 C48 C53 C52 178.8(4) . . . . ?
C51 C52 C53 C48 -1.2(7) . . . . ?
C50 C51 C54 C56 107.8(7) . . . . ?
C52 C51 C54 C56 -72.4(8) . . . . ?
C50 C51 C54 C55 -123.1(7) . . . . ?
C52 C51 C54 C55 56.7(7) . . . . ?
C50 C51 C54 C57 -13.1(8) . . . . ?
C52 C51 C54 C57 166.7(5) . . . . ?
C45 N5 C58 C59 -130.5(4) . . . . ?
C48 N5 C58 C59 58.6(5) . . . . ?
C45 N5 C58 C63 52.3(6) . . . . ?
C48 N5 C58 C63 -118.6(5) . . . . ?
C63 C58 C59 C60 1.9(6) . . . . ?
N5 C58 C59 C60 -175.4(4) . . . . ?
C58 C59 C60 C61 -0.1(7) . . . . ?
C59 C60 C61 C62 -2.3(7) . . . . ?
C59 C60 C61 C64 177.5(4) . . . . ?
C60 C61 C62 C63 3.0(7) . . . . ?
C64 C61 C62 C63 -176.8(5) . . . . ?
C59 C58 C63 C62 -1.1(7) . . . . ?
N5 C58 C63 C62 176.0(4) . . . . ?
C61 C62 C63 C58 -1.3(8) . . . . ?
C60 C61 C64 C66 118.8(7) . . . . ?
C62 C61 C64 C66 -61.4(8) . . . . ?
C60 C61 C64 C65 -112.6(6) . . . . ?
C62 C61 C64 C65 67.2(7) . . . . ?
C60 C61 C64 C67 1.1(7) . . . . ?
C62 C61 C64 C67 -179.1(5) . . . . ?
C10 C11 C68 C69 111.6(4) . . . . ?
C12 C11 C68 C69 -68.7(5) . . . . ?
C10 C11 C68 C73 -68.2(5) . . . . ?
C12 C11 C68 C73 111.5(5) . . . . ?
C73 C68 C69 C70 -3.8(6) . . . . ?
C11 C68 C69 C70 176.4(4) . . . . ?
C68 C69 C70 C71 -0.5(6) . . . . ?
C69 C70 C71 C72 3.3(6) . . . . ?
C69 C70 C71 N6 -176.1(4) . . . . ?
C74 N6 C71 C72 -153.7(4) . . . . ?
C84 N6 C71 C72 24.1(5) . . . . ?
C74 N6 C71 C70 25.6(6) . . . . ?
C84 N6 C71 C70 -156.6(4) . . . . ?
C70 C71 C72 C73 -1.6(6) . . . . ?
N6 C71 C72 C73 177.8(4) . . . . ?
C71 C72 C73 C68 -2.9(7) . . . . ?
C69 C68 C73 C72 5.5(6) . . . . ?
C11 C68 C73 C72 -174.8(4) . . . . ?
C71 N6 C74 C79 -157.3(4) . . . . ?
C84 N6 C74 C79 24.9(6) . . . . ?
C71 N6 C74 C75 25.5(6) . . . . ?
C84 N6 C74 C75 -152.3(4) . . . . ?
C79 C74 C75 C76 5.4(6) . . . . ?
N6 C74 C75 C76 -177.3(4) . . . . ?
C74 C75 C76 C77 -3.8(7) . . . . ?
C75 C76 C77 C78 -1.9(6) . . . . ?
C75 C76 C77 C80 179.2(4) . . . . ?
C76 C77 C78 C79 6.1(7) . . . . ?
C80 C77 C78 C79 -174.9(4) . . . . ?
C77 C78 C79 C74 -4.5(7) . . . . ?
N6 C74 C79 C78 -178.8(4) . . . . ?
C75 C74 C79 C78 -1.4(6) . . . . ?
C78 C77 C80 C83 -58.1(6) . . . . ?
C76 C77 C80 C83 120.8(5) . . . . ?
C78 C77 C80 C81 178.6(5) . . . . ?
C76 C77 C80 C81 -2.6(7) . . . . ?
C78 C77 C80 C82 61.3(6) . . . . ?
C76 C77 C80 C82 -119.9(5) . . . . ?
C74 N6 C84 C85 69.6(5) . . . . ?
C71 N6 C84 C85 -108.4(5) . . . . ?
C74 N6 C84 C89 -111.0(4) . . . . ?
C71 N6 C84 C89 71.0(5) . . . . ?
C89 C84 C85 C86 -1.3(7) . . . . ?
N6 C84 C85 C86 178.1(5) . . . . ?
C84 C85 C86 C87 0.8(9) . . . . ?
C85 C86 C87 C88 -0.3(8) . . . . ?
C85 C86 C87 C90 -178.9(5) . . . . ?
C86 C87 C88 C89 0.4(7) . . . . ?
C90 C87 C88 C89 179.0(4) . . . . ?
C85 C84 C89 C88 1.4(7) . . . . ?
N6 C84 C89 C88 -178.0(4) . . . . ?
C87 C88 C89 C84 -1.0(7) . . . . ?
C88 C87 C90 C91' 137.1(10) . . . . ?
C86 C87 C90 C91' -44.4(10) . . . . ?
C88 C87 C90 C93 82.6(9) . . . . ?
C86 C87 C90 C93 -98.9(9) . . . . ?
C88 C87 C90 C92 -44.2(9) . . . . ?
C86 C87 C90 C92 134.3(9) . . . . ?
C88 C87 C90 C92' -95.5(9) . . . . ?
C86 C87 C90 C92' 83.0(10) . . . . ?
C88 C87 C90 C91 -160.9(7) . . . . ?
C86 C87 C90 C91 17.6(8) . . . . ?
C88 C87 C90 C93' 19.5(9) . . . . ?
C86 C87 C90 C93' -162.0(8) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.043




