# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_zgx512
_database_code_depnum_ccdc_archive 'CCDC 2082502'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 N2 O2'
_chemical_formula_sum            'C46 H48 N2 O2'
_chemical_formula_weight         660.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.8874(7)
_cell_length_b                   24.6931(11)
_cell_length_c                   40.961(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.789(5)
_cell_angle_gamma                90
_cell_volume                     16013.4(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4701
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.8470
_cell_measurement_theta_min      2.1580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29054
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -15.00   1.00    3.77    --  -41.11 -57.00 -90.00   27
  2  ω    -65.00  32.00   1.00    3.77    --  -41.11  38.00  60.00   97
  3  ω   -112.00 -85.00   1.00    3.77    --  -41.11 -57.00 -90.00   27
  4  ω    -93.00  -5.00   1.00    3.77    --  -41.11 125.00  60.00   88
  5  ω     88.00 173.00   1.00    8.00    --  107.58  77.00 -60.00   85
  6  ω    144.00 176.00   1.00    8.00    --  107.58 125.00 -60.00   32
  7  ω    101.00 176.00   1.00    8.00    --  107.58  45.00   0.00   75
  8  ω     94.00 168.00   1.00    8.00    --  107.58 125.00-180.00   74
  9  ω     37.00 124.00   1.00    8.00    --  107.58 -45.00 -90.00   87
 10  ω     62.00 107.00   1.00    8.00    --  107.58 -95.00 -90.00   45
 11  ω     40.00  65.00   1.00    8.00    --  107.58-125.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0813300500
_diffrn_orient_matrix_UB_12      -0.0334274500
_diffrn_orient_matrix_UB_13      -0.0018876000
_diffrn_orient_matrix_UB_21      -0.0504217000
_diffrn_orient_matrix_UB_22      -0.0525213000
_diffrn_orient_matrix_UB_23      0.0040241000
_diffrn_orient_matrix_UB_31      -0.0177226000
_diffrn_orient_matrix_UB_32      -0.0038633000
_diffrn_orient_matrix_UB_33      -0.0374912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8587
_reflns_number_total             13990
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         13990
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1802P)²+17.9698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2848
_refine_ls_wR_factor_ref         0.3233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C02N-C78 \\sim C80-C78
 with sigma of 0.02
 C84-C78 \\sim C83-C78
 with sigma of 0.02
 C82-C78 \\sim C81-C78
 with sigma of 0.02
3. Rigid bond restraints
 C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
C31 \\sim C32: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C42 \\sim C44: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C13 \\sim C16: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C29 \\sim C31: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Rigid body (RIGU) restrains
 C02N, C78, C82, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C78, C80, C81, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(1)
 Sof(C02N)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C11(H11), C18(H18), C24(H24), C28(H28), C30(H30),
 C38(H38), C39(H39), C41(H41), C46(H46), C48(H48), C50(H50), C53(H53), C56(H56),
  C60(H60), C62(H62), C70(H70), C71(H71), C73(H73), C91(H91), C92(H92), C97(H97)
7.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C02N(H02A,H02B,H02C), C64(H64A,H64B,H64C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C100(H10D,H10E,H10F), C101(H10G,H10H,
 H10I), C102(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3698(2) 0.10700(13) 0.26446(8) 0.0655(9) Uani 1 1 d . . . . .
O2 O 0.6341(2) 0.30659(12) 0.44728(7) 0.0598(8) Uani 1 1 d . . . . .
N1 N 0.45685(19) 0.25977(14) 0.28978(8) 0.0451(8) Uani 1 1 d . . . . .
N2 N 0.53657(19) 0.32952(13) 0.35230(7) 0.0431(7) Uani 1 1 d . . . . .
C1 C 0.2776(3) 0.20283(19) 0.23805(10) 0.0511(10) Uani 1 1 d . . . . .
H1 H 0.252266 0.170341 0.231228 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3530(2) 0.20158(18) 0.25916(9) 0.0468(9) Uani 1 1 d . . . . .
C3 C 0.3858(2) 0.25141(17) 0.26899(9) 0.0459(9) Uani 1 1 d . . . . .
C4 C 0.3499(2) 0.30134(18) 0.25946(9) 0.0468(9) Uani 1 1 d . . . . .
C5 C 0.2760(3) 0.3004(2) 0.23786(10) 0.0531(11) Uani 1 1 d . . . . .
H5 H 0.250705 0.332687 0.230626 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2407(2) 0.25104(18) 0.22736(10) 0.0490(10) Uani 1 1 d . . . . .
C7 C 0.3958(3) 0.15321(19) 0.27099(10) 0.0518(10) Uani 1 1 d . . . . .
C8 C 0.4749(2) 0.16260(18) 0.29257(10) 0.0487(10) Uani 1 1 d . . . . .
C9 C 0.5044(2) 0.21530(17) 0.30087(9) 0.0456(9) Uani 1 1 d . . . . .
C10 C 0.5819(2) 0.22043(18) 0.31969(10) 0.0485(10) Uani 1 1 d . . . . .
H10 H 0.604126 0.254569 0.324663 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6246(3) 0.1750(2) 0.33071(11) 0.0569(11) Uani 1 1 d . . . . .
H11 H 0.675245 0.179511 0.343557 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5971(3) 0.1229(2) 0.32389(11) 0.0593(11) Uani 1 1 d . . . . .
C13 C 0.6448(5) 0.0725(3) 0.33604(19) 0.102(2) Uani 1 1 d . U . . .
C14 C 0.6848(7) 0.0457(4) 0.3068(2) 0.175(5) Uani 1 1 d . . . . .
H14A H 0.642077 0.040379 0.289125 0.262 Uiso 1 1 calc R U . . .
H14B H 0.708766 0.011434 0.313553 0.262 Uiso 1 1 calc R U . . .
H14C H 0.728237 0.068867 0.299713 0.262 Uiso 1 1 calc R U . . .
C15 C 0.5907(5) 0.0295(3) 0.3479(3) 0.147(4) Uani 1 1 d . . . . .
H15A H 0.560545 0.043266 0.365447 0.221 Uiso 1 1 calc R U . . .
H15B H 0.625206 -0.000549 0.355605 0.221 Uiso 1 1 calc R U . . .
H15C H 0.551239 0.017758 0.330283 0.221 Uiso 1 1 calc R U . . .
C16 C 0.7156(5) 0.0821(3) 0.3607(2) 0.120(2) Uani 1 1 d . U . . .
H16A H 0.761193 0.098794 0.350455 0.181 Uiso 1 1 calc R U . . .
H16B H 0.734247 0.048230 0.370250 0.181 Uiso 1 1 calc R U . . .
H16C H 0.697583 0.105542 0.377442 0.181 Uiso 1 1 calc R U . . .
C17 C 0.4635(2) 0.31672(18) 0.29512(10) 0.0493(10) Uani 1 1 d . . . . .
C18 C 0.4000(3) 0.34221(19) 0.27640(10) 0.0521(10) Uani 1 1 d . . . . .
H18 H 0.391138 0.379392 0.274962 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1590(3) 0.2519(2) 0.20399(11) 0.0603(12) Uani 1 1 d . . . . .
C20 C 0.0871(3) 0.2717(3) 0.22235(14) 0.0863(18) Uani 1 1 d . . . . .
H20A H 0.097023 0.308731 0.228741 0.129 Uiso 1 1 calc R U . . .
H20B H 0.082961 0.249851 0.241524 0.129 Uiso 1 1 calc R U . . .
H20C H 0.035399 0.269283 0.208527 0.129 Uiso 1 1 calc R U . . .
C21 C 0.1348(4) 0.1949(2) 0.19020(15) 0.0853(17) Uani 1 1 d . . . . .
H21A H 0.090557 0.198354 0.172884 0.128 Uiso 1 1 calc R U . . .
H21B H 0.115649 0.172812 0.207365 0.128 Uiso 1 1 calc R U . . .
H21C H 0.183319 0.178445 0.181823 0.128 Uiso 1 1 calc R U . . .
C22 C 0.1708(3) 0.2881(3) 0.17416(12) 0.0800(17) Uani 1 1 d . . . . .
H22A H 0.119287 0.289012 0.160158 0.120 Uiso 1 1 calc R U . . .
H22B H 0.215372 0.273762 0.162255 0.120 Uiso 1 1 calc R U . . .
H22C H 0.185220 0.324122 0.181459 0.120 Uiso 1 1 calc R U . . .
C23 C 0.5268(2) 0.34185(17) 0.31826(10) 0.0465(9) Uani 1 1 d . . . . .
C24 C 0.5879(3) 0.37744(17) 0.31138(10) 0.0494(10) Uani 1 1 d . . . . .
H24 H 0.594133 0.392882 0.291013 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6416(3) 0.38734(17) 0.34089(10) 0.0483(9) Uani 1 1 d . . . . .
C26 C 0.6074(2) 0.35609(16) 0.36479(9) 0.0439(9) Uani 1 1 d . . . . .
C27 C 0.6453(3) 0.35064(16) 0.39702(9) 0.0458(9) Uani 1 1 d . . . . .
C28 C 0.7184(3) 0.38033(18) 0.40428(11) 0.0531(11) Uani 1 1 d . . . . .
H28 H 0.743973 0.378901 0.425537 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7553(3) 0.4119(2) 0.38169(12) 0.0623(10) Uani 1 1 d . U . . .
C30 C 0.7162(3) 0.41606(18) 0.34927(11) 0.0546(11) Uani 1 1 d . . . . .
H30 H 0.739941 0.437617 0.333829 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8394(3) 0.4411(2) 0.39145(13) 0.0706(10) Uani 1 1 d . U . . .
C32 C 0.8717(4) 0.4734(3) 0.36424(16) 0.1062(16) Uani 1 1 d . U . A 1
H32A H 0.830421 0.500125 0.356873 0.159 Uiso 1 1 calc R U . A 1
H32B H 0.881978 0.449811 0.346391 0.159 Uiso 1 1 calc R U . A 1
H32C H 0.923313 0.491158 0.371983 0.159 Uiso 1 1 calc R U . A 1
C33 C 0.9061(4) 0.3993(4) 0.4025(3) 0.138(3) Uani 1 1 d . . . B 1
H33A H 0.959576 0.417000 0.407196 0.208 Uiso 1 1 calc R U . B 1
H33B H 0.910671 0.373079 0.385452 0.208 Uiso 1 1 calc R U . B 1
H33C H 0.890241 0.381447 0.421898 0.208 Uiso 1 1 calc R U . B 1
C34 C 0.8264(4) 0.4800(3) 0.41987(17) 0.113(2) Uani 1 1 d . . . C 1
H34A H 0.877584 0.499870 0.425387 0.169 Uiso 1 1 calc R U . C 1
H34B H 0.812002 0.459651 0.438574 0.169 Uiso 1 1 calc R U . C 1
H34C H 0.781579 0.504806 0.413391 0.169 Uiso 1 1 calc R U . C 1
C35 C 0.6039(3) 0.31436(15) 0.41891(10) 0.0483(10) Uani 1 1 d . . . . .
C36 C 0.5254(3) 0.28854(16) 0.40556(10) 0.0500(10) Uani 1 1 d . . . . .
C37 C 0.4917(3) 0.29711(16) 0.37281(10) 0.0470(9) Uani 1 1 d . . . . .
C38 C 0.4140(3) 0.27283(18) 0.36272(11) 0.0530(10) Uani 1 1 d . . . . .
H38 H 0.389515 0.278334 0.341562 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3744(3) 0.2409(2) 0.38418(13) 0.0668(13) Uani 1 1 d . . . . .
H39 H 0.323963 0.224289 0.376698 0.080 Uiso 1 1 calc R U . . .
C40 C 0.4057(4) 0.2320(2) 0.41683(14) 0.0731(14) Uani 1 1 d . . . . .
C41 C 0.4820(3) 0.25623(18) 0.42621(12) 0.0618(12) Uani 1 1 d . . . . .
H41 H 0.505607 0.250656 0.447490 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3568(7) 0.1984(3) 0.4403(2) 0.143(3) Uani 1 1 d . U . . .
C43 C 0.2719(7) 0.2307(6) 0.4466(3) 0.195(6) Uani 1 1 d . . . . .
H43A H 0.284423 0.268564 0.449290 0.292 Uiso 1 1 calc R U . . .
H43B H 0.249603 0.217071 0.466051 0.292 Uiso 1 1 calc R U . . .
H43C H 0.231013 0.225793 0.428227 0.292 Uiso 1 1 calc R U . . .
C44 C 0.3416(7) 0.1448(3) 0.4289(2) 0.156(3) Uani 1 1 d . U . . .
H44A H 0.298638 0.145117 0.410971 0.234 Uiso 1 1 calc R U . . .
H44B H 0.323281 0.122953 0.446345 0.234 Uiso 1 1 calc R U . . .
H44C H 0.392731 0.129909 0.421638 0.234 Uiso 1 1 calc R U . . .
C45 C 0.3960(6) 0.1985(3) 0.47608(19) 0.131(3) Uani 1 1 d . . . . .
H45A H 0.452143 0.183879 0.476935 0.197 Uiso 1 1 calc R U . . .
H45B H 0.362027 0.176830 0.489298 0.197 Uiso 1 1 calc R U . . .
H45C H 0.398300 0.234995 0.484252 0.197 Uiso 1 1 calc R U . . .
C46 C 0.5219(3) 0.11805(19) 0.30442(11) 0.0609(12) Uani 1 1 d . . . . .
H46 H 0.501898 0.083531 0.299005 0.073 Uiso 1 1 calc R U . . .
O3 O 0.3744(2) 0.47854(14) 0.29283(7) 0.0637(8) Uani 1 1 d . . . . .
O4 O 0.6276(2) 0.66088(12) 0.49512(8) 0.0678(9) Uani 1 1 d . . . . .
N5 N 0.4539(2) 0.45670(13) 0.39060(7) 0.0408(7) Uani 1 1 d . . . . .
N6 N 0.5360(2) 0.51578(12) 0.45749(7) 0.0405(7) Uani 1 1 d . . . . .
C02N C 0.1234(6) 0.3076(4) 0.3713(2) 0.092(3) Uani 0.726(10) 1 d D . P D 1
H02A H 0.074666 0.287664 0.362690 0.138 Uiso 0.726(10) 1 calc R U P D 1
H02B H 0.107524 0.332175 0.387909 0.138 Uiso 0.726(10) 1 calc R U P D 1
H02C H 0.165318 0.282849 0.380748 0.138 Uiso 0.726(10) 1 calc R U P D 1
C47 C 0.3528(2) 0.43546(15) 0.34347(10) 0.0443(9) Uani 1 1 d . . . . .
C48 C 0.2805(3) 0.40568(17) 0.33357(10) 0.0489(10) Uani 1 1 d . . . . .
H48 H 0.257709 0.408110 0.311960 0.059 Uiso 1 1 calc R U . . .
C49 C 0.2412(3) 0.37206(17) 0.35551(11) 0.0507(10) Uani 1 1 d . . . . .
C50 C 0.2765(3) 0.36762(17) 0.38740(10) 0.0518(10) Uani 1 1 d . . . . .
H50 H 0.251662 0.344808 0.401887 0.062 Uiso 1 1 calc R U . . .
C51 C 0.3484(3) 0.39653(16) 0.39821(10) 0.0465(9) Uani 1 1 d . . . . .
C52 C 0.3846(2) 0.43044(15) 0.37583(9) 0.0415(8) Uani 1 1 d . . . . .
C53 C 0.4003(3) 0.40302(16) 0.42874(10) 0.0490(10) Uani 1 1 d . . . . .
H53 H 0.392481 0.384992 0.448188 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4622(3) 0.43957(16) 0.42448(9) 0.0455(9) Uani 1 1 d . . . . .
C55 C 0.5266(3) 0.45999(16) 0.44823(9) 0.0436(9) Uani 1 1 d . . . . .
C56 C 0.5915(3) 0.43139(17) 0.46345(9) 0.0491(10) Uani 1 1 d . . . . .
H56 H 0.598651 0.394102 0.462143 0.059 Uiso 1 1 calc R U . . .
C57 C 0.6472(3) 0.46803(16) 0.48188(9) 0.0423(9) Uani 1 1 d . . . . .
C58 C 0.6108(2) 0.51894(15) 0.47709(8) 0.0392(8) Uani 1 1 d . . . . .
C59 C 0.6475(3) 0.56663(16) 0.49002(9) 0.0442(9) Uani 1 1 d . . . . .
C60 C 0.7245(3) 0.56125(17) 0.50786(9) 0.0468(9) Uani 1 1 d . . . . .
H60 H 0.750505 0.592152 0.516888 0.056 Uiso 1 1 calc R U . . .
C61 C 0.7653(3) 0.51128(18) 0.51300(9) 0.0479(10) Uani 1 1 d . . . . .
C62 C 0.7266(3) 0.46518(19) 0.50036(9) 0.0519(10) Uani 1 1 d . . . . .
H62 H 0.752708 0.431772 0.503970 0.062 Uiso 1 1 calc R U . . .
C63 C 0.8522(3) 0.5104(2) 0.53318(11) 0.0590(11) Uani 1 1 d . . . . .
C64 C 0.8869(3) 0.4528(2) 0.53721(15) 0.0819(16) Uani 1 1 d . . . . .
H64A H 0.939034 0.453414 0.550830 0.123 Uiso 1 1 calc R U . . .
H64B H 0.896578 0.438292 0.516103 0.123 Uiso 1 1 calc R U . . .
H64C H 0.846698 0.430508 0.547215 0.123 Uiso 1 1 calc R U . . .
C65 C 0.9140(3) 0.5449(3) 0.51552(15) 0.0817(16) Uani 1 1 d . . . . .
H65A H 0.896464 0.582090 0.515606 0.123 Uiso 1 1 calc R U . . .
H65B H 0.914853 0.532589 0.493316 0.123 Uiso 1 1 calc R U . . .
H65C H 0.969520 0.541652 0.526526 0.123 Uiso 1 1 calc R U . . .
C66 C 0.8430(3) 0.5335(3) 0.56722(12) 0.0840(18) Uani 1 1 d . . . . .
H66A H 0.894836 0.528429 0.580671 0.126 Uiso 1 1 calc R U . . .
H66B H 0.798031 0.515117 0.576914 0.126 Uiso 1 1 calc R U . . .
H66C H 0.830363 0.571456 0.565508 0.126 Uiso 1 1 calc R U . . .
C67 C 0.6005(3) 0.61673(17) 0.48432(9) 0.0481(9) Uani 1 1 d . . . . .
C68 C 0.5173(3) 0.61127(16) 0.46580(9) 0.0484(10) Uani 1 1 d . . . . .
C69 C 0.4858(2) 0.56169(16) 0.45270(9) 0.0429(9) Uani 1 1 d . . . . .
C70 C 0.4049(3) 0.55980(19) 0.43631(10) 0.0530(10) Uani 1 1 d . . . . .
H70 H 0.383760 0.527591 0.427157 0.064 Uiso 1 1 calc R U . . .
C71 C 0.3569(3) 0.6066(2) 0.43394(11) 0.0600(12) Uani 1 1 d . . . . .
H71 H 0.303332 0.604753 0.422963 0.072 Uiso 1 1 calc R U . . .
C72 C 0.3844(3) 0.65656(19) 0.44715(12) 0.0648(13) Uani 1 1 d . . . . .
C73 C 0.4653(3) 0.65749(18) 0.46261(11) 0.0585(11) Uani 1 1 d . . . . .
H73 H 0.486194 0.690088 0.471274 0.070 Uiso 1 1 calc R U . . .
C74 C 0.3255(4) 0.7063(2) 0.44529(13) 0.0728(14) Uani 1 1 d . . . . .
C75 C 0.2479(4) 0.6923(3) 0.46358(17) 0.102(2) Uani 1 1 d . . . . .
H75A H 0.219794 0.661364 0.453521 0.153 Uiso 1 1 calc R U . . .
H75B H 0.209886 0.722565 0.462629 0.153 Uiso 1 1 calc R U . . .
H75C H 0.265493 0.684174 0.486044 0.153 Uiso 1 1 calc R U . . .
C76 C 0.3007(5) 0.7196(3) 0.40995(15) 0.116(3) Uani 1 1 d . . . . .
H76A H 0.350560 0.725728 0.398756 0.175 Uiso 1 1 calc R U . . .
H76B H 0.266377 0.751685 0.408727 0.175 Uiso 1 1 calc R U . . .
H76C H 0.269273 0.690001 0.399836 0.175 Uiso 1 1 calc R U . . .
C77 C 0.3656(5) 0.7552(3) 0.46280(18) 0.111(3) Uani 1 1 d . . . . .
H77A H 0.382814 0.745855 0.485110 0.167 Uiso 1 1 calc R U . . .
H77B H 0.325247 0.784216 0.462392 0.167 Uiso 1 1 calc R U . . .
H77C H 0.413916 0.766515 0.451983 0.167 Uiso 1 1 calc R U . . .
C78 C 0.1612(3) 0.3409(2) 0.34260(12) 0.0603(10) Uani 1 1 d D . . . .
C80 C 0.0938(10) 0.3541(9) 0.3644(5) 0.068(5) Uani 0.274(10) 1 d D . P D 2
H80A H 0.043362 0.334519 0.357388 0.102 Uiso 0.274(10) 1 calc R U P D 2
H80B H 0.082506 0.392280 0.363491 0.102 Uiso 0.274(10) 1 calc R U P D 2
H80C H 0.112174 0.344040 0.386532 0.102 Uiso 0.274(10) 1 calc R U P D 2
C81 C 0.1813(16) 0.2821(6) 0.3391(7) 0.080(6) Uani 0.274(10) 1 d D . P D 2
H81A H 0.135219 0.264379 0.326729 0.120 Uiso 0.274(10) 1 calc R U P D 2
H81B H 0.189769 0.265853 0.360424 0.120 Uiso 0.274(10) 1 calc R U P D 2
H81C H 0.231701 0.278300 0.327933 0.120 Uiso 0.274(10) 1 calc R U P D 2
C82 C 0.1817(5) 0.2987(3) 0.3185(2) 0.076(2) Uani 0.726(10) 1 d D . P D 1
H82A H 0.221472 0.273469 0.328921 0.115 Uiso 0.726(10) 1 calc R U P D 1
H82B H 0.205902 0.315527 0.300387 0.115 Uiso 0.726(10) 1 calc R U P D 1
H82C H 0.131101 0.279818 0.310828 0.115 Uiso 0.726(10) 1 calc R U P D 1
C83 C 0.1303(12) 0.3610(9) 0.3075(4) 0.074(5) Uani 0.274(10) 1 d D . P D 2
H83A H 0.175006 0.357019 0.293269 0.111 Uiso 0.274(10) 1 calc R U P D 2
H83B H 0.114315 0.398419 0.308380 0.111 Uiso 0.274(10) 1 calc R U P D 2
H83C H 0.082456 0.339876 0.299126 0.111 Uiso 0.274(10) 1 calc R U P D 2
C84 C 0.0940(5) 0.3795(3) 0.3300(3) 0.092(3) Uani 0.726(10) 1 d D . P D 1
H84A H 0.104453 0.390791 0.308232 0.138 Uiso 0.726(10) 1 calc R U P D 1
H84B H 0.094443 0.410579 0.344067 0.138 Uiso 0.726(10) 1 calc R U P D 1
H84C H 0.039936 0.362059 0.329443 0.138 Uiso 0.726(10) 1 calc R U P D 1
C91 C 0.5776(2) 0.51437(17) 0.38366(9) 0.0473(9) Uani 1 1 d . . . . .
H91 H 0.599207 0.507564 0.405063 0.057 Uiso 1 1 calc R U . . .
C92 C 0.6204(3) 0.54810(19) 0.36405(10) 0.0531(10) Uani 1 1 d . . . . .
H92 H 0.670008 0.564333 0.372891 0.064 Uiso 1 1 calc R U . . .
C93 C 0.5017(2) 0.49031(16) 0.37157(9) 0.0429(9) Uani 1 1 d . . . . .
C95 C 0.4728(3) 0.49889(16) 0.33809(9) 0.0457(9) Uani 1 1 d . . . . .
C96 C 0.3973(3) 0.47128(17) 0.32239(10) 0.0489(10) Uani 1 1 d . . . . .
C97 C 0.5190(3) 0.53257(18) 0.31940(10) 0.0499(10) Uani 1 1 d . . . . .
H97 H 0.499704 0.537823 0.297567 0.060 Uiso 1 1 calc R U . . .
C98 C 0.5926(3) 0.55911(17) 0.33121(10) 0.0520(10) Uani 1 1 d . . . . .
C99 C 0.6409(3) 0.5956(2) 0.30960(12) 0.0655(12) Uani 1 1 d . . . . .
C100 C 0.7165(5) 0.6228(3) 0.32707(17) 0.122(3) Uani 1 1 d . . . . .
H10D H 0.758591 0.596072 0.333423 0.183 Uiso 1 1 calc R U . . .
H10E H 0.699786 0.640952 0.346221 0.183 Uiso 1 1 calc R U . . .
H10F H 0.739293 0.648682 0.312717 0.183 Uiso 1 1 calc R U . . .
C101 C 0.5840(5) 0.6420(3) 0.2957(2) 0.127(3) Uani 1 1 d . . . . .
H10G H 0.614230 0.663369 0.280932 0.191 Uiso 1 1 calc R U . . .
H10H H 0.568118 0.664411 0.313302 0.191 Uiso 1 1 calc R U . . .
H10I H 0.534222 0.627203 0.284098 0.191 Uiso 1 1 calc R U . . .
C102 C 0.6664(5) 0.5647(3) 0.28024(17) 0.125(3) Uani 1 1 d . . . . .
H10A H 0.695090 0.588548 0.266371 0.188 Uiso 1 1 calc R U . . .
H10B H 0.616937 0.550250 0.268230 0.188 Uiso 1 1 calc R U . . .
H10C H 0.703393 0.535523 0.287440 0.188 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
O1 C7 1.235(5) . ?
O2 C35 1.235(5) . ?
N1 C3 1.372(5) . ?
N1 C9 1.388(5) . ?
N1 C17 1.426(6) . ?
N2 C23 1.423(5) . ?
N2 C26 1.365(5) . ?
N2 C37 1.398(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.419(6) . ?
C1 C6 1.382(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.438(6) . ?
C3 C4 1.400(6) . ?
C4 C5 1.411(6) . ?
C4 C18 1.429(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(6) . ?
C6 C19 1.548(6) . ?
C7 C8 1.492(6) . ?
C8 C9 1.415(6) . ?
C8 C46 1.394(6) . ?
C9 C10 1.402(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(7) . ?
C12 C13 1.519(7) . ?
C12 C46 1.385(6) . ?
C13 C14 1.548(12) . ?
C13 C15 1.472(10) . ?
C13 C16 1.466(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.368(6) . ?
C17 C23 1.461(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.501(7) . ?
C19 C21 1.551(8) . ?
C19 C22 1.538(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.357(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.441(6) . ?
C25 C26 1.392(6) . ?
C25 C30 1.400(6) . ?
C26 C27 1.411(5) . ?
C27 C28 1.385(6) . ?
C27 C35 1.462(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(7) . ?
C29 C30 1.422(7) . ?
C29 C31 1.542(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.496(8) . ?
C31 C33 1.521(9) . ?
C31 C34 1.537(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.465(6) . ?
C36 C37 1.418(6) . ?
C36 C41 1.388(6) . ?
C37 C38 1.403(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.405(7) . ?
C40 C41 1.377(7) . ?
C40 C42 1.528(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.607(15) . ?
C42 C44 1.419(11) . ?
C42 C45 1.545(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
O3 C96 1.248(5) . ?
O4 C67 1.240(5) . ?
N5 C52 1.374(5) . ?
N5 C54 1.447(5) . ?
N5 C93 1.404(5) . ?
N6 C55 1.433(5) . ?
N6 C58 1.379(5) . ?
N6 C69 1.390(5) . ?
C02N H02A 0.9600 . ?
C02N H02B 0.9600 . ?
C02N H02C 0.9600 . ?
C02N C78 1.594(9) . ?
C47 C48 1.395(6) . ?
C47 C52 1.384(5) . ?
C47 C96 1.460(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.407(6) . ?
C49 C50 1.382(6) . ?
C49 C78 1.542(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(6) . ?
C51 C52 1.400(5) . ?
C51 C53 1.449(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.357(6) . ?
C54 C55 1.443(6) . ?
C55 C56 1.357(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.435(6) . ?
C57 C58 1.391(5) . ?
C57 C62 1.418(6) . ?
C58 C59 1.399(5) . ?
C59 C60 1.377(5) . ?
C59 C67 1.454(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.402(6) . ?
C61 C62 1.375(6) . ?
C61 C63 1.549(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.530(7) . ?
C63 C65 1.526(7) . ?
C63 C66 1.524(7) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.474(6) . ?
C68 C69 1.411(6) . ?
C68 C73 1.409(6) . ?
C69 C70 1.401(6) . ?
C70 H70 0.9300 . ?
C70 C71 1.382(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.403(7) . ?
C72 C73 1.385(7) . ?
C72 C74 1.541(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.535(9) . ?
C74 C76 1.505(7) . ?
C74 C77 1.518(9) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C80 1.487(14) . ?
C78 C81 1.496(15) . ?
C78 C82 1.489(8) . ?
C78 C83 1.563(15) . ?
C78 C84 1.492(9) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C91 H91 0.9300 . ?
C91 C92 1.376(6) . ?
C91 C93 1.397(6) . ?
C92 H92 0.9300 . ?
C92 C98 1.407(6) . ?
C93 C95 1.425(5) . ?
C95 C96 1.479(6) . ?
C95 C97 1.382(6) . ?
C97 H97 0.9300 . ?
C97 C98 1.391(6) . ?
C98 C99 1.516(6) . ?
C99 C100 1.504(8) . ?
C99 C101 1.539(8) . ?
C99 C102 1.508(8) . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C9 118.8(3) . . ?
C3 N1 C17 106.9(3) . . ?
C9 N1 C17 134.3(3) . . ?
C26 N2 C23 106.5(3) . . ?
C26 N2 C37 119.7(3) . . ?
C37 N2 C23 133.8(3) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C6 C1 C2 121.8(4) . . ?
C1 C2 C7 125.1(4) . . ?
C3 C2 C1 115.9(4) . . ?
C3 C2 C7 119.0(4) . . ?
N1 C3 C2 125.8(4) . . ?
N1 C3 C4 109.6(4) . . ?
C2 C3 C4 124.6(4) . . ?
C3 C4 C5 117.3(4) . . ?
C3 C4 C18 106.8(4) . . ?
C5 C4 C18 135.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 C19 121.3(4) . . ?
C5 C6 C19 118.3(4) . . ?
O1 C7 C2 123.6(4) . . ?
O1 C7 C8 121.5(4) . . ?
C2 C7 C8 114.9(4) . . ?
C9 C8 C7 122.1(4) . . ?
C46 C8 C7 118.9(4) . . ?
C46 C8 C9 119.0(4) . . ?
N1 C9 C8 119.2(3) . . ?
N1 C9 C10 122.5(4) . . ?
C10 C9 C8 118.3(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.1 . . ?
C10 C11 C12 123.9(4) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 123.8(4) . . ?
C11 C12 C46 116.1(4) . . ?
C46 C12 C13 120.0(5) . . ?
C12 C13 C14 108.7(6) . . ?
C15 C13 C12 114.2(6) . . ?
C15 C13 C14 103.6(8) . . ?
C16 C13 C12 115.2(6) . . ?
C16 C13 C14 105.1(7) . . ?
C16 C13 C15 109.0(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C23 123.8(4) . . ?
C18 C17 N1 109.0(4) . . ?
C18 C17 C23 127.1(4) . . ?
C4 C18 H18 126.2 . . ?
C17 C18 C4 107.6(4) . . ?
C17 C18 H18 126.2 . . ?
C6 C19 C21 112.5(4) . . ?
C20 C19 C6 109.2(4) . . ?
C20 C19 C21 107.6(5) . . ?
C20 C19 C22 110.9(5) . . ?
C22 C19 C6 110.3(4) . . ?
C22 C19 C21 106.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C17 123.9(4) . . ?
C24 C23 N2 108.7(3) . . ?
C24 C23 C17 127.3(4) . . ?
C23 C24 H24 125.7 . . ?
C23 C24 C25 108.6(4) . . ?
C25 C24 H24 125.7 . . ?
C26 C25 C24 104.9(4) . . ?
C26 C25 C30 118.7(4) . . ?
C30 C25 C24 136.2(4) . . ?
N2 C26 C25 111.2(3) . . ?
N2 C26 C27 125.4(4) . . ?
C25 C26 C27 123.4(4) . . ?
C26 C27 C35 117.0(4) . . ?
C28 C27 C26 115.8(4) . . ?
C28 C27 C35 127.2(4) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 C27 123.5(4) . . ?
C29 C28 H28 118.3 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 C31 119.9(4) . . ?
C30 C29 C31 120.6(5) . . ?
C25 C30 C29 119.1(4) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C29 113.6(5) . . ?
C32 C31 C33 108.1(6) . . ?
C32 C31 C34 107.8(5) . . ?
C33 C31 C29 109.1(5) . . ?
C33 C31 C34 109.4(6) . . ?
C34 C31 C29 108.7(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C27 120.8(4) . . ?
O2 C35 C36 122.4(4) . . ?
C27 C35 C36 116.7(4) . . ?
C37 C36 C35 122.1(4) . . ?
C41 C36 C35 118.3(4) . . ?
C41 C36 C37 119.6(4) . . ?
N2 C37 C36 118.8(4) . . ?
N2 C37 C38 123.2(4) . . ?
C38 C37 C36 118.0(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 118.1 . . ?
C38 C39 C40 123.7(5) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C42 121.7(6) . . ?
C41 C40 C39 115.5(5) . . ?
C41 C40 C42 122.8(5) . . ?
C36 C41 H41 118.3 . . ?
C40 C41 C36 123.4(4) . . ?
C40 C41 H41 118.3 . . ?
C40 C42 C43 108.1(7) . . ?
C40 C42 C45 114.2(7) . . ?
C44 C42 C40 112.4(8) . . ?
C44 C42 C43 113.2(10) . . ?
C44 C42 C45 111.0(7) . . ?
C45 C42 C43 97.1(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C46 H46 118.5 . . ?
C12 C46 C8 123.0(5) . . ?
C12 C46 H46 118.5 . . ?
C52 N5 C54 106.9(3) . . ?
C52 N5 C93 119.0(3) . . ?
C93 N5 C54 134.0(3) . . ?
C58 N6 C55 105.9(3) . . ?
C58 N6 C69 119.5(3) . . ?
C69 N6 C55 134.4(3) . . ?
H02A C02N H02B 109.5 . . ?
H02A C02N H02C 109.5 . . ?
H02B C02N H02C 109.5 . . ?
C78 C02N H02A 109.5 . . ?
C78 C02N H02B 109.5 . . ?
C78 C02N H02C 109.5 . . ?
C48 C47 C96 125.1(4) . . ?
C52 C47 C48 117.2(4) . . ?
C52 C47 C96 117.7(4) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(4) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C78 118.2(4) . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 C78 122.9(4) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(4) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 118.1(4) . . ?
C50 C51 C53 136.6(4) . . ?
C52 C51 C53 105.2(3) . . ?
N5 C52 C47 126.5(4) . . ?
N5 C52 C51 110.6(3) . . ?
C47 C52 C51 122.9(4) . . ?
C51 C53 H53 125.4 . . ?
C54 C53 C51 109.2(4) . . ?
C54 C53 H53 125.4 . . ?
C53 C54 N5 108.0(4) . . ?
C53 C54 C55 128.8(4) . . ?
C55 C54 N5 123.2(4) . . ?
N6 C55 C54 124.5(3) . . ?
C56 C55 N6 108.7(3) . . ?
C56 C55 C54 126.6(4) . . ?
C55 C56 H56 125.5 . . ?
C55 C56 C57 108.9(4) . . ?
C57 C56 H56 125.5 . . ?
C58 C57 C56 105.4(3) . . ?
C58 C57 C62 117.5(4) . . ?
C62 C57 C56 137.0(4) . . ?
N6 C58 C57 111.0(3) . . ?
N6 C58 C59 125.4(3) . . ?
C57 C58 C59 123.5(4) . . ?
C58 C59 C67 117.6(4) . . ?
C60 C59 C58 116.3(4) . . ?
C60 C59 C67 126.1(4) . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C61 122.9(4) . . ?
C61 C60 H60 118.5 . . ?
C60 C61 C63 118.2(4) . . ?
C62 C61 C60 119.0(4) . . ?
C62 C61 C63 122.8(4) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.7(4) . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C61 111.5(4) . . ?
C65 C63 C61 108.6(4) . . ?
C65 C63 C64 109.3(4) . . ?
C66 C63 C61 109.5(4) . . ?
C66 C63 C64 108.0(4) . . ?
C66 C63 C65 109.9(5) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O4 C67 C59 122.2(4) . . ?
O4 C67 C68 122.2(4) . . ?
C59 C67 C68 115.6(4) . . ?
C69 C68 C67 123.3(4) . . ?
C73 C68 C67 117.9(4) . . ?
C73 C68 C69 118.8(4) . . ?
N6 C69 C68 118.2(4) . . ?
N6 C69 C70 122.2(4) . . ?
C70 C69 C68 119.5(4) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.0(4) . . ?
C71 C70 H70 120.5 . . ?
C70 C71 H71 118.1 . . ?
C70 C71 C72 123.8(5) . . ?
C72 C71 H71 118.1 . . ?
C71 C72 C74 121.0(5) . . ?
C73 C72 C71 116.0(4) . . ?
C73 C72 C74 123.1(5) . . ?
C68 C73 H73 118.5 . . ?
C72 C73 C68 123.0(4) . . ?
C72 C73 H73 118.5 . . ?
C75 C74 C72 107.8(4) . . ?
C76 C74 C72 109.3(5) . . ?
C76 C74 C75 111.2(6) . . ?
C76 C74 C77 110.2(5) . . ?
C77 C74 C72 112.5(5) . . ?
C77 C74 C75 105.7(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C49 C78 C02N 110.8(5) . . ?
C49 C78 C83 110.1(7) . . ?
C80 C78 C49 107.3(8) . . ?
C80 C78 C81 116.1(13) . . ?
C80 C78 C83 107.3(12) . . ?
C81 C78 C49 109.9(10) . . ?
C81 C78 C83 105.9(13) . . ?
C82 C78 C02N 104.2(6) . . ?
C82 C78 C49 110.9(4) . . ?
C82 C78 C84 114.1(6) . . ?
C84 C78 C02N 106.5(6) . . ?
C84 C78 C49 110.2(5) . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C92 C91 H91 119.8 . . ?
C92 C91 C93 120.3(4) . . ?
C93 C91 H91 119.8 . . ?
C91 C92 H92 118.5 . . ?
C91 C92 C98 122.9(4) . . ?
C98 C92 H92 118.5 . . ?
N5 C93 C95 118.5(3) . . ?
C91 C93 N5 123.0(3) . . ?
C91 C93 C95 118.5(4) . . ?
C93 C95 C96 122.3(4) . . ?
C97 C95 C93 118.6(4) . . ?
C97 C95 C96 119.0(4) . . ?
O3 C96 C47 123.0(4) . . ?
O3 C96 C95 121.1(4) . . ?
C47 C96 C95 115.9(3) . . ?
C95 C97 H97 118.0 . . ?
C95 C97 C98 124.1(4) . . ?
C98 C97 H97 118.0 . . ?
C92 C98 C99 122.6(4) . . ?
C97 C98 C92 115.4(4) . . ?
C97 C98 C99 121.9(4) . . ?
C98 C99 C101 110.4(5) . . ?
C100 C99 C98 114.2(4) . . ?
C100 C99 C101 105.4(6) . . ?
C100 C99 C102 110.4(5) . . ?
C102 C99 C98 110.3(4) . . ?
C102 C99 C101 105.7(6) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C99 C101 H10G 109.5 . . ?
C99 C101 H10H 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C99 C102 H10A 109.5 . . ?
C99 C102 H10B 109.5 . . ?
C99 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 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
O1 C7 C8 C9 -178.5(4) . . . . ?
O1 C7 C8 C46 2.7(6) . . . . ?
O2 C35 C36 C37 -179.1(4) . . . . ?
O2 C35 C36 C41 3.0(6) . . . . ?
N1 C3 C4 C5 179.8(3) . . . . ?
N1 C3 C4 C18 -2.4(4) . . . . ?
N1 C9 C10 C11 178.1(4) . . . . ?
N1 C17 C18 C4 1.8(4) . . . . ?
N1 C17 C23 N2 -57.5(5) . . . . ?
N1 C17 C23 C24 118.5(5) . . . . ?
N2 C23 C24 C25 2.5(4) . . . . ?
N2 C26 C27 C28 178.2(3) . . . . ?
N2 C26 C27 C35 -1.4(5) . . . . ?
N2 C37 C38 C39 179.1(4) . . . . ?
C1 C2 C3 N1 178.6(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C7 O1 -1.7(7) . . . . ?
C1 C2 C7 C8 179.2(4) . . . . ?
C1 C6 C19 C20 109.7(5) . . . . ?
C1 C6 C19 C21 -9.7(6) . . . . ?
C1 C6 C19 C22 -128.2(5) . . . . ?
C2 C1 C6 C5 -1.7(6) . . . . ?
C2 C1 C6 C19 179.2(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 C18 176.7(4) . . . . ?
C2 C7 C8 C9 0.6(6) . . . . ?
C2 C7 C8 C46 -178.2(4) . . . . ?
C3 N1 C9 C8 -4.9(5) . . . . ?
C3 N1 C9 C10 174.0(4) . . . . ?
C3 N1 C17 C18 -3.2(4) . . . . ?
C3 N1 C17 C23 174.2(4) . . . . ?
C3 C2 C7 O1 177.4(4) . . . . ?
C3 C2 C7 C8 -1.7(5) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C18 C17 0.3(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C4 C5 C6 C19 179.3(3) . . . . ?
C5 C4 C18 C17 177.5(4) . . . . ?
C5 C6 C19 C20 -69.4(5) . . . . ?
C5 C6 C19 C21 171.2(4) . . . . ?
C5 C6 C19 C22 52.7(6) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C6 C1 C2 C7 -179.1(4) . . . . ?
C7 C2 C3 N1 -0.6(6) . . . . ?
C7 C2 C3 C4 -179.5(4) . . . . ?
C7 C8 C9 N1 2.7(6) . . . . ?
C7 C8 C9 C10 -176.3(3) . . . . ?
C7 C8 C46 C12 178.3(4) . . . . ?
C8 C9 C10 C11 -3.0(6) . . . . ?
C9 N1 C3 C2 4.1(6) . . . . ?
C9 N1 C3 C4 -176.9(3) . . . . ?
C9 N1 C17 C18 177.1(4) . . . . ?
C9 N1 C17 C23 -5.4(7) . . . . ?
C9 C8 C46 C12 -0.5(7) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C11 C12 C13 179.8(5) . . . . ?
C10 C11 C12 C46 0.6(7) . . . . ?
C11 C12 C13 C14 -107.1(8) . . . . ?
C11 C12 C13 C15 137.7(7) . . . . ?
C11 C12 C13 C16 10.5(10) . . . . ?
C11 C12 C46 C8 -1.1(7) . . . . ?
C13 C12 C46 C8 179.7(5) . . . . ?
C17 N1 C3 C2 -175.6(4) . . . . ?
C17 N1 C3 C4 3.4(4) . . . . ?
C17 N1 C9 C8 174.7(4) . . . . ?
C17 N1 C9 C10 -6.4(7) . . . . ?
C17 C23 C24 C25 -174.0(4) . . . . ?
C18 C4 C5 C6 -175.8(4) . . . . ?
C18 C17 C23 N2 119.5(5) . . . . ?
C18 C17 C23 C24 -64.5(6) . . . . ?
C23 N2 C26 C25 3.1(4) . . . . ?
C23 N2 C26 C27 -173.1(4) . . . . ?
C23 N2 C37 C36 172.3(4) . . . . ?
C23 N2 C37 C38 -8.3(6) . . . . ?
C23 C17 C18 C4 -175.6(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C23 C24 C25 C30 174.8(5) . . . . ?
C24 C25 C26 N2 -1.7(4) . . . . ?
C24 C25 C26 C27 174.7(3) . . . . ?
C24 C25 C30 C29 -174.0(5) . . . . ?
C25 C26 C27 C28 2.4(6) . . . . ?
C25 C26 C27 C35 -177.2(3) . . . . ?
C26 N2 C23 C17 173.2(4) . . . . ?
C26 N2 C23 C24 -3.4(4) . . . . ?
C26 N2 C37 C36 -5.9(5) . . . . ?
C26 N2 C37 C38 173.5(4) . . . . ?
C26 C25 C30 C29 0.8(6) . . . . ?
C26 C27 C28 C29 -2.5(6) . . . . ?
C26 C27 C35 O2 178.5(3) . . . . ?
C26 C27 C35 C36 -2.0(5) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
C27 C28 C29 C31 -176.7(4) . . . . ?
C27 C35 C36 C37 1.3(5) . . . . ?
C27 C35 C36 C41 -176.5(4) . . . . ?
C28 C27 C35 O2 -1.1(6) . . . . ?
C28 C27 C35 C36 178.5(4) . . . . ?
C28 C29 C30 C25 -0.9(6) . . . . ?
C28 C29 C31 C32 179.7(5) . . . . ?
C28 C29 C31 C33 59.0(7) . . . . ?
C28 C29 C31 C34 -60.3(7) . . . . ?
C30 C25 C26 N2 -178.0(3) . . . . ?
C30 C25 C26 C27 -1.6(6) . . . . ?
C30 C29 C31 C32 1.2(7) . . . . ?
C30 C29 C31 C33 -119.5(6) . . . . ?
C30 C29 C31 C34 121.2(6) . . . . ?
C31 C29 C30 C25 177.6(4) . . . . ?
C35 C27 C28 C29 177.1(4) . . . . ?
C35 C36 C37 N2 2.6(6) . . . . ?
C35 C36 C37 C38 -176.8(4) . . . . ?
C35 C36 C41 C40 176.9(4) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C37 N2 C23 C17 -5.2(6) . . . . ?
C37 N2 C23 C24 178.2(4) . . . . ?
C37 N2 C26 C25 -178.2(3) . . . . ?
C37 N2 C26 C27 5.5(5) . . . . ?
C37 C36 C41 C40 -1.0(7) . . . . ?
C37 C38 C39 C40 2.1(8) . . . . ?
C38 C39 C40 C41 -2.0(8) . . . . ?
C38 C39 C40 C42 176.8(7) . . . . ?
C39 C40 C41 C36 1.4(8) . . . . ?
C39 C40 C42 C43 -66.5(9) . . . . ?
C39 C40 C42 C44 59.2(12) . . . . ?
C39 C40 C42 C45 -173.3(7) . . . . ?
C41 C36 C37 N2 -179.6(4) . . . . ?
C41 C36 C37 C38 1.0(6) . . . . ?
C41 C40 C42 C43 112.2(8) . . . . ?
C41 C40 C42 C44 -122.1(8) . . . . ?
C41 C40 C42 C45 5.5(12) . . . . ?
C42 C40 C41 C36 -177.4(7) . . . . ?
C46 C8 C9 N1 -178.5(4) . . . . ?
C46 C8 C9 C10 2.5(6) . . . . ?
C46 C12 C13 C14 72.1(8) . . . . ?
C46 C12 C13 C15 -43.1(9) . . . . ?
C46 C12 C13 C16 -170.3(6) . . . . ?
O4 C67 C68 C69 178.7(4) . . . . ?
O4 C67 C68 C73 -4.7(6) . . . . ?
N5 C54 C55 N6 60.6(5) . . . . ?
N5 C54 C55 C56 -113.8(5) . . . . ?
N5 C93 C95 C96 -3.5(6) . . . . ?
N5 C93 C95 C97 179.1(3) . . . . ?
N6 C55 C56 C57 -2.6(4) . . . . ?
N6 C58 C59 C60 -177.2(3) . . . . ?
N6 C58 C59 C67 4.6(5) . . . . ?
N6 C69 C70 C71 176.7(4) . . . . ?
C47 C48 C49 C50 -1.5(6) . . . . ?
C47 C48 C49 C78 179.6(4) . . . . ?
C48 C47 C52 N5 -178.9(4) . . . . ?
C48 C47 C52 C51 1.2(6) . . . . ?
C48 C47 C96 O3 -0.3(7) . . . . ?
C48 C47 C96 C95 -180.0(4) . . . . ?
C48 C49 C50 C51 1.5(6) . . . . ?
C48 C49 C78 C02N -177.1(5) . . . . ?
C48 C49 C78 C80 -125.9(10) . . . . ?
C48 C49 C78 C81 106.9(12) . . . . ?
C48 C49 C78 C82 67.8(7) . . . . ?
C48 C49 C78 C83 -9.4(11) . . . . ?
C48 C49 C78 C84 -59.5(7) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C49 C50 C51 C53 178.4(4) . . . . ?
C50 C49 C78 C02N 4.1(7) . . . . ?
C50 C49 C78 C80 55.2(11) . . . . ?
C50 C49 C78 C81 -71.9(12) . . . . ?
C50 C49 C78 C82 -111.1(6) . . . . ?
C50 C49 C78 C83 171.8(10) . . . . ?
C50 C49 C78 C84 121.6(6) . . . . ?
C50 C51 C52 N5 178.9(3) . . . . ?
C50 C51 C52 C47 -1.2(6) . . . . ?
C50 C51 C53 C54 -177.5(5) . . . . ?
C51 C53 C54 N5 -1.8(4) . . . . ?
C51 C53 C54 C55 177.8(4) . . . . ?
C52 N5 C54 C53 1.7(4) . . . . ?
C52 N5 C54 C55 -177.9(3) . . . . ?
C52 N5 C93 C91 -173.6(4) . . . . ?
C52 N5 C93 C95 4.4(5) . . . . ?
C52 C47 C48 C49 0.2(6) . . . . ?
C52 C47 C96 O3 179.6(4) . . . . ?
C52 C47 C96 C95 -0.1(5) . . . . ?
C52 C51 C53 C54 1.2(4) . . . . ?
C53 C51 C52 N5 -0.1(4) . . . . ?
C53 C51 C52 C47 179.8(4) . . . . ?
C53 C54 C55 N6 -118.9(5) . . . . ?
C53 C54 C55 C56 66.6(6) . . . . ?
C54 N5 C52 C47 179.1(4) . . . . ?
C54 N5 C52 C51 -1.0(4) . . . . ?
C54 N5 C93 C91 3.0(6) . . . . ?
C54 N5 C93 C95 -179.0(4) . . . . ?
C54 C55 C56 C57 172.5(4) . . . . ?
C55 N6 C58 C57 -2.6(4) . . . . ?
C55 N6 C58 C59 175.8(3) . . . . ?
C55 N6 C69 C68 -179.9(4) . . . . ?
C55 N6 C69 C70 2.1(6) . . . . ?
C55 C56 C57 C58 1.0(4) . . . . ?
C55 C56 C57 C62 -173.9(4) . . . . ?
C56 C57 C58 N6 1.0(4) . . . . ?
C56 C57 C58 C59 -177.4(3) . . . . ?
C56 C57 C62 C61 174.7(4) . . . . ?
C57 C58 C59 C60 1.0(5) . . . . ?
C57 C58 C59 C67 -177.2(3) . . . . ?
C58 N6 C55 C54 -172.1(3) . . . . ?
C58 N6 C55 C56 3.2(4) . . . . ?
C58 N6 C69 C68 5.6(5) . . . . ?
C58 N6 C69 C70 -172.4(3) . . . . ?
C58 C57 C62 C61 0.2(6) . . . . ?
C58 C59 C60 C61 0.3(6) . . . . ?
C58 C59 C67 O4 179.2(4) . . . . ?
C58 C59 C67 C68 1.2(5) . . . . ?
C59 C60 C61 C62 -1.4(6) . . . . ?
C59 C60 C61 C63 179.3(4) . . . . ?
C59 C67 C68 C69 -3.3(6) . . . . ?
C59 C67 C68 C73 173.3(4) . . . . ?
C60 C59 C67 O4 1.1(6) . . . . ?
C60 C59 C67 C68 -176.9(4) . . . . ?
C60 C61 C62 C57 1.1(6) . . . . ?
C60 C61 C63 C64 178.6(4) . . . . ?
C60 C61 C63 C65 -61.0(5) . . . . ?
C60 C61 C63 C66 59.0(5) . . . . ?
C62 C57 C58 N6 177.2(3) . . . . ?
C62 C57 C58 C59 -1.3(5) . . . . ?
C62 C61 C63 C64 -0.7(6) . . . . ?
C62 C61 C63 C65 119.8(5) . . . . ?
C62 C61 C63 C66 -120.2(5) . . . . ?
C63 C61 C62 C57 -179.6(3) . . . . ?
C67 C59 C60 C61 178.4(4) . . . . ?
C67 C68 C69 N6 -0.1(6) . . . . ?
C67 C68 C69 C70 178.0(4) . . . . ?
C67 C68 C73 C72 -176.8(4) . . . . ?
C68 C69 C70 C71 -1.3(6) . . . . ?
C69 N6 C55 C54 12.9(6) . . . . ?
C69 N6 C55 C56 -171.8(4) . . . . ?
C69 N6 C58 C57 173.3(3) . . . . ?
C69 N6 C58 C59 -8.3(5) . . . . ?
C69 C68 C73 C72 0.0(7) . . . . ?
C69 C70 C71 C72 -0.1(7) . . . . ?
C70 C71 C72 C73 1.4(7) . . . . ?
C70 C71 C72 C74 -176.5(4) . . . . ?
C71 C72 C73 C68 -1.3(7) . . . . ?
C71 C72 C74 C75 60.4(6) . . . . ?
C71 C72 C74 C76 -60.7(7) . . . . ?
C71 C72 C74 C77 176.5(5) . . . . ?
C73 C68 C69 N6 -176.7(4) . . . . ?
C73 C68 C69 C70 1.4(6) . . . . ?
C73 C72 C74 C75 -117.3(6) . . . . ?
C73 C72 C74 C76 121.6(6) . . . . ?
C73 C72 C74 C77 -1.2(8) . . . . ?
C74 C72 C73 C68 176.5(4) . . . . ?
C78 C49 C50 C51 -179.7(4) . . . . ?
C91 C92 C98 C97 -1.3(6) . . . . ?
C91 C92 C98 C99 -179.0(4) . . . . ?
C91 C93 C95 C96 174.6(4) . . . . ?
C91 C93 C95 C97 -2.9(6) . . . . ?
C92 C91 C93 N5 -178.3(4) . . . . ?
C92 C91 C93 C95 3.8(6) . . . . ?
C92 C98 C99 C100 -5.2(7) . . . . ?
C92 C98 C99 C101 -123.7(6) . . . . ?
C92 C98 C99 C102 119.8(6) . . . . ?
C93 N5 C52 C47 -3.4(6) . . . . ?
C93 N5 C52 C51 176.5(3) . . . . ?
C93 N5 C54 C53 -175.2(4) . . . . ?
C93 N5 C54 C55 5.2(6) . . . . ?
C93 C91 C92 C98 -1.7(6) . . . . ?
C93 C95 C96 O3 -178.4(4) . . . . ?
C93 C95 C96 C47 1.3(6) . . . . ?
C93 C95 C97 C98 -0.2(6) . . . . ?
C95 C97 C98 C92 2.2(6) . . . . ?
C95 C97 C98 C99 179.9(4) . . . . ?
C96 C47 C48 C49 -179.9(4) . . . . ?
C96 C47 C52 N5 1.2(6) . . . . ?
C96 C47 C52 C51 -178.7(4) . . . . ?
C96 C95 C97 C98 -177.7(4) . . . . ?
C97 C95 C96 O3 -1.0(6) . . . . ?
C97 C95 C96 C47 178.7(4) . . . . ?
C97 C98 C99 C100 177.3(5) . . . . ?
C97 C98 C99 C101 58.8(7) . . . . ?
C97 C98 C99 C102 -57.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.042 0.250 17.8 0.0 ?
2 0.000 0.042 0.750 17.8 0.0 ?
3 -0.030 0.243 0.080 130.8 9.2 ?
4 0.030 0.243 0.420 130.8 9.2 ?
5 -0.007 0.368 0.610 51.3 1.1 ?
6 0.007 0.368 0.890 51.3 1.1 ?
7 0.000 0.450 0.250 189.3 48.0 ?
8 0.000 0.550 0.750 189.3 47.9 ?
9 -0.007 0.632 0.110 51.3 1.1 ?
10 0.007 0.632 0.390 51.3 1.1 ?
11 -0.030 0.757 0.580 130.8 9.2 ?
12 0.030 0.757 0.920 130.8 9.2 ?
13 0.500 0.050 0.750 189.3 47.9 ?
14 0.500 0.950 0.250 189.3 48.0 ?
15 0.470 0.257 0.580 130.8 9.2 ?
16 0.470 0.743 0.080 130.8 9.2 ?
17 0.530 0.257 0.920 130.8 9.2 ?
18 0.530 0.743 0.420 130.8 9.2 ?
19 0.493 0.132 0.110 51.3 1.1 ?
20 0.493 0.868 0.610 51.3 1.1 ?
21 0.507 0.132 0.390 51.3 1.1 ?
22 0.507 0.868 0.890 51.3 1.1 ?
23 0.500 0.458 0.250 17.8 0.0 ?
24 0.500 0.542 0.750 17.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-12-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_zgx519
_database_code_depnum_ccdc_archive 'CCDC 2082505'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H50 N2 O2'
_chemical_formula_sum            'C52 H50 N2 O2'
_chemical_formula_weight         734.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.8931(6)
_cell_length_b                   10.9347(4)
_cell_length_c                   24.8340(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.737(3)
_cell_angle_gamma                90
_cell_volume                     4310.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.2930
_cell_measurement_theta_min      4.4010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15244
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.811
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  32.00   1.00    1.50    --  -40.73  38.00  90.00   82
  2  ω    -80.00  28.00   1.00    1.50    --  -40.73  19.00-150.00  108
  3  ω     44.00  78.00   1.00    1.50    --   40.73-125.00-180.00   34
  4  ω     39.00 133.00   1.00    4.00    --  106.95 -45.00 -60.00   94
  5  ω     79.00 175.00   1.00    4.00    --  106.95  30.00 120.00   96
  6  ω     97.00 124.00   1.00    4.00    --  106.95 125.00 -60.00   27
  7  ω     37.00 115.00   1.00    4.00    --  106.95 -45.00 120.00   78
  8  ω     34.00 108.00   1.00    4.00    --  106.95 -95.00 120.00   74
  9  ω     34.00  90.00   1.00    4.00    --  106.95 -45.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239421000
_diffrn_orient_matrix_UB_12      0.0456111000
_diffrn_orient_matrix_UB_13      0.0559367000
_diffrn_orient_matrix_UB_21      -0.0936231000
_diffrn_orient_matrix_UB_22      0.0003263000
_diffrn_orient_matrix_UB_23      -0.0190626000
_diffrn_orient_matrix_UB_31      -0.0084615000
_diffrn_orient_matrix_UB_32      -0.1333786000
_diffrn_orient_matrix_UB_33      0.0190645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6268
_reflns_number_total             8393
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+8.8061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(2)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(3)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(4)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(4)
3.a Me refined with riding coordinates:
 C56(H56A,H56B,H56C)
3.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C22(H22), C36(H36), C29(H29), C34(H34), C5(H5), C27(H27), C2(H2),
 C21(H21), C4(H4), C19(H19), C13(H13), C3(H3), C15(H15)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C52(H52A,H52B,
 H52C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C42(H42A,H42B,H42C), C49(H49A,
 H49B,H49C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C55(H55A,H55B,H55C), C54(H54A,H54B,H54C), C53(H53A,H53B,
 H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.88502(14) 0.9074(2) 0.66927(9) 0.0338(5) Uani 1 1 d . . . . .
O1 O 0.47623(15) 0.5302(2) 0.90808(8) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.52360(15) 0.6075(2) 0.75149(9) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.66776(14) 0.7096(2) 0.67180(9) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.46148(17) 0.5257(3) 0.76373(11) 0.0195(5) Uani 1 1 d . . . . .
C32 C 0.54791(17) 0.6951(3) 0.79069(11) 0.0208(6) Uani 1 1 d . . . . .
C7 C 0.56438(18) 0.6753(3) 0.60578(11) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.48930(18) 0.6217(3) 0.58234(11) 0.0225(6) Uani 1 1 d . . . . .
C24 C 0.42110(17) 0.4793(3) 0.71673(11) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.63156(18) 0.7466(3) 0.58276(11) 0.0225(6) Uani 1 1 d . . . . .
C31 C 0.53114(18) 0.6701(3) 0.84496(11) 0.0227(6) Uani 1 1 d . . . . .
C33 C 0.58248(18) 0.8081(3) 0.77750(11) 0.0238(6) Uani 1 1 d . . . . .
H33 H 0.591183 0.826898 0.741672 0.029 Uiso 1 1 calc R U . . .
C6 C 0.44065(18) 0.5444(3) 0.61563(11) 0.0216(6) Uani 1 1 d . . . . .
C9 C 0.52707(17) 0.6100(3) 0.69497(11) 0.0196(6) Uani 1 1 d . . . . .
C26 C 0.43965(18) 0.4954(3) 0.81557(11) 0.0227(6) Uani 1 1 d . . . . .
C10 C 0.46063(17) 0.5399(3) 0.67198(11) 0.0199(6) Uani 1 1 d . . . . .
C23 C 0.72982(18) 0.6878(3) 0.71317(11) 0.0216(6) Uani 1 1 d . . . . .
C8 C 0.58653(17) 0.6608(3) 0.66079(11) 0.0204(6) Uani 1 1 d . . . . .
C22 C 0.72115(19) 0.6003(3) 0.75340(12) 0.0248(6) Uani 1 1 d . . . . .
H22 H 0.673045 0.551921 0.753560 0.030 Uiso 1 1 calc R U . . .
C36 C 0.55528(19) 0.7565(3) 0.88439(12) 0.0258(6) Uani 1 1 d . . . . .
H36 H 0.546330 0.738513 0.920274 0.031 Uiso 1 1 calc R U . . .
C30 C 0.48331(19) 0.5598(3) 0.86073(11) 0.0249(6) Uani 1 1 d . . . . .
C29 C 0.35738(18) 0.3928(3) 0.72289(12) 0.0235(6) Uani 1 1 d . . . . .
H29 H 0.329090 0.360081 0.692568 0.028 Uiso 1 1 calc R U . . .
C11 C 0.69243(18) 0.7637(3) 0.62477(11) 0.0218(6) Uani 1 1 d . . . . .
C18 C 0.80520(18) 0.7555(3) 0.71210(12) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.60368(19) 0.8913(3) 0.81727(12) 0.0258(6) Uani 1 1 d . . . . .
H34 H 0.626582 0.966041 0.807655 0.031 Uiso 1 1 calc R U . . .
C16 C 0.76676(19) 0.8278(3) 0.61940(12) 0.0250(6) Uani 1 1 d . . . . .
C35 C 0.5918(2) 0.8673(3) 0.87231(12) 0.0268(6) Uani 1 1 d . . . . .
C17 C 0.82459(18) 0.8379(3) 0.66694(12) 0.0251(6) Uani 1 1 d . . . . .
C5 C 0.36966(19) 0.4830(3) 0.59142(12) 0.0273(6) Uani 1 1 d . . . . .
H5 H 0.337988 0.431508 0.612329 0.033 Uiso 1 1 calc R U . . .
C27 C 0.37687(19) 0.4083(3) 0.82005(12) 0.0259(6) Uani 1 1 d . . . . .
H27 H 0.361528 0.384371 0.854160 0.031 Uiso 1 1 calc R U . . .
C28 C 0.33587(19) 0.3552(3) 0.77440(12) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.4628(2) 0.6361(3) 0.52782(12) 0.0298(7) Uani 1 1 d . . . . .
H2 H 0.493279 0.687375 0.506076 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7846(2) 0.5859(3) 0.79311(13) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.777924 0.527733 0.819891 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3470(2) 0.4980(3) 0.53814(13) 0.0341(7) Uani 1 1 d . . . . .
H4 H 0.300737 0.456145 0.523015 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8671(2) 0.7392(3) 0.75344(14) 0.0320(7) Uani 1 1 d . . . . .
H19 H 0.915798 0.786368 0.753269 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6474(2) 0.7988(3) 0.53306(12) 0.0326(7) Uani 1 1 d . . . . .
H13 H 0.608944 0.787838 0.504077 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3936(2) 0.5770(3) 0.50595(13) 0.0349(8) Uani 1 1 d . . . . .
H3 H 0.377205 0.588813 0.469877 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2673(2) 0.2587(3) 0.78145(14) 0.0366(8) Uani 1 1 d . . . . .
C20 C 0.8585(2) 0.6560(3) 0.79432(14) 0.0347(8) Uani 1 1 d . . . . .
C37 C 0.6158(2) 0.9647(3) 0.91456(13) 0.0341(8) Uani 1 1 d . . . . .
C15 C 0.7796(2) 0.8800(4) 0.56924(13) 0.0372(8) Uani 1 1 d . . . . .
H15 H 0.828675 0.924099 0.564437 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7089(2) 0.9975(4) 0.90948(14) 0.0422(9) Uani 1 1 d . . . . .
H38A H 0.717737 1.024275 0.873366 0.063 Uiso 1 1 calc R U . . .
H38B H 0.743063 0.926873 0.917539 0.063 Uiso 1 1 calc R U . . .
H38C H 0.724122 1.061932 0.934334 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7208(2) 0.8678(4) 0.52606(14) 0.0466(10) Uani 1 1 d . . . . .
C39 C 0.5610(3) 1.0789(4) 0.90366(16) 0.0494(10) Uani 1 1 d . . . . .
H39A H 0.574988 1.140057 0.930353 0.074 Uiso 1 1 calc R U . . .
H39B H 0.502656 1.057371 0.905307 0.074 Uiso 1 1 calc R U . . .
H39C H 0.571270 1.110554 0.868510 0.074 Uiso 1 1 calc R U . . .
C40 C 0.6035(3) 0.9195(4) 0.97181(14) 0.0524(11) Uani 1 1 d . . . . .
H40A H 0.637801 0.848465 0.978783 0.079 Uiso 1 1 calc R U . . .
H40B H 0.545362 0.898890 0.975559 0.079 Uiso 1 1 calc R U . . .
H40C H 0.619601 0.982717 0.997073 0.079 Uiso 1 1 calc R U . . .
C45 C 0.9290(3) 0.6404(4) 0.83832(19) 0.0553(12) Uani 1 1 d . . . . .
C52 C 0.7904(3) 1.0372(5) 0.47632(17) 0.0583(12) Uani 1 1 d . . . . .
H52A H 0.795368 1.073072 0.441324 0.087 Uiso 1 1 calc R U . . .
H52B H 0.845268 1.014439 0.490816 0.087 Uiso 1 1 calc R U . . .
H52C H 0.765808 1.095496 0.499837 0.087 Uiso 1 1 calc R U . . .
C43 C 0.2379(4) 0.1994(5) 0.72936(18) 0.0732(17) Uani 1 1 d . . . . .
H43A H 0.210168 0.259125 0.706404 0.110 Uiso 1 1 calc R U . . .
H43B H 0.199320 0.134587 0.736566 0.110 Uiso 1 1 calc R U . . .
H43C H 0.285496 0.166687 0.711805 0.110 Uiso 1 1 calc R U . . .
C47 C 0.9459(4) 0.7565(4) 0.86627(19) 0.0725(16) Uani 1 1 d . . . . .
H47A H 0.896712 0.781319 0.884449 0.109 Uiso 1 1 calc R U . . .
H47B H 0.959783 0.817860 0.840545 0.109 Uiso 1 1 calc R U . . .
H47C H 0.992166 0.746221 0.892144 0.109 Uiso 1 1 calc R U . . .
C51 C 0.7360(4) 0.9270(7) 0.47166(19) 0.109(3) Uani 1 1 d . . . . .
C42 C 0.3045(4) 0.1545(5) 0.8178(2) 0.090(2) Uani 1 1 d . . . . .
H42A H 0.352515 0.119713 0.801488 0.135 Uiso 1 1 calc R U . . .
H42B H 0.262608 0.092426 0.821924 0.135 Uiso 1 1 calc R U . . .
H42C H 0.321416 0.187127 0.852582 0.135 Uiso 1 1 calc R U . . .
C49 C 0.9204(4) 0.5300(6) 0.8709(3) 0.0379(16) Uani 0.647(10) 1 d . . P A 1
H49A H 0.968105 0.522826 0.895874 0.057 Uiso 0.647(10) 1 calc R U P A 1
H49B H 0.917651 0.459648 0.847740 0.057 Uiso 0.647(10) 1 calc R U P A 1
H49C H 0.869795 0.535119 0.890377 0.057 Uiso 0.647(10) 1 calc R U P A 1
C41 C 0.1945(3) 0.3149(6) 0.8097(3) 0.095(2) Uani 1 1 d . . . . .
H41A H 0.215324 0.355099 0.842057 0.142 Uiso 1 1 calc R U . . .
H41B H 0.155506 0.251958 0.818774 0.142 Uiso 1 1 calc R U . . .
H41C H 0.166412 0.373445 0.786322 0.142 Uiso 1 1 calc R U . . .
C46 C 1.0177(3) 0.6189(6) 0.8069(2) 0.0447(17) Uani 0.684(10) 1 d . . P A 1
H46A H 1.028015 0.688127 0.784442 0.067 Uiso 0.684(10) 1 calc R U P A 1
H46B H 1.012796 0.546497 0.785133 0.067 Uiso 0.684(10) 1 calc R U P A 1
H46C H 1.063698 0.609486 0.833131 0.067 Uiso 0.684(10) 1 calc R U P A 1
C48 C 0.8627(9) 0.6369(12) 0.9032(4) 0.058(4) Uani 0.353(10) 1 d . . P A 2
H48A H 0.899665 0.647080 0.934608 0.087 Uiso 0.353(10) 1 calc R U P A 2
H48B H 0.834024 0.559950 0.905172 0.087 Uiso 0.353(10) 1 calc R U P A 2
H48C H 0.822221 0.702086 0.901459 0.087 Uiso 0.353(10) 1 calc R U P A 2
C50 C 0.9592(11) 0.5251(13) 0.8449(7) 0.052(4) Uani 0.316(10) 1 d . . P A 2
H50A H 1.000001 0.509087 0.818529 0.078 Uiso 0.316(10) 1 calc R U P A 2
H50B H 0.913691 0.467676 0.840555 0.078 Uiso 0.316(10) 1 calc R U P A 2
H50C H 0.985331 0.516851 0.880412 0.078 Uiso 0.316(10) 1 calc R U P A 2
C55 C 0.6412(6) 1.0199(12) 0.4609(5) 0.076(5) Uani 0.500(13) 1 d . . P B 1
H55A H 0.640217 1.082257 0.488059 0.114 Uiso 0.500(13) 1 calc R U P B 1
H55B H 0.592285 0.968907 0.463032 0.114 Uiso 0.500(13) 1 calc R U P B 1
H55C H 0.641249 1.057318 0.425930 0.114 Uiso 0.500(13) 1 calc R U P B 1
C54 C 0.6728(9) 0.8996(15) 0.4287(4) 0.084(6) Uani 0.500(13) 1 d . . P B 2
H54A H 0.621657 0.942683 0.435337 0.127 Uiso 0.500(13) 1 calc R U P B 2
H54B H 0.661911 0.813239 0.427950 0.127 Uiso 0.500(13) 1 calc R U P B 2
H54C H 0.693215 0.924885 0.394733 0.127 Uiso 0.500(13) 1 calc R U P B 2
C56 C 0.7443(14) 0.8617(13) 0.4298(4) 0.089(9) Uani 0.48(2) 1 d . . P B 1
H56A H 0.706678 0.793106 0.430595 0.133 Uiso 0.48(2) 1 calc R U P B 1
H56B H 0.731227 0.909834 0.398223 0.133 Uiso 0.48(2) 1 calc R U P B 1
H56C H 0.801311 0.832889 0.429175 0.133 Uiso 0.48(2) 1 calc R U P B 1
C53 C 0.8155(9) 0.8067(12) 0.4459(5) 0.071(4) Uani 0.52(2) 1 d . . P B 2
H53A H 0.830793 0.828308 0.410205 0.107 Uiso 0.52(2) 1 calc R U P B 2
H53B H 0.789738 0.727248 0.445228 0.107 Uiso 0.52(2) 1 calc R U P B 2
H53C H 0.864985 0.805389 0.469605 0.107 Uiso 0.52(2) 1 calc R U P B 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
O2 C17 1.224(4) . ?
O1 C30 1.230(4) . ?
N1 C25 1.377(4) . ?
N1 C32 1.407(4) . ?
N1 C9 1.408(3) . ?
N2 C23 1.410(4) . ?
N2 C8 1.412(4) . ?
N2 C11 1.383(4) . ?
C25 C24 1.400(4) . ?
C25 C26 1.389(4) . ?
C32 C31 1.413(4) . ?
C32 C33 1.397(4) . ?
C7 C1 1.428(4) . ?
C7 C12 1.461(4) . ?
C7 C8 1.403(4) . ?
C1 C6 1.434(4) . ?
C1 C2 1.408(4) . ?
C24 C10 1.461(4) . ?
C24 C29 1.399(4) . ?
C12 C11 1.401(4) . ?
C12 C13 1.394(4) . ?
C31 C36 1.401(4) . ?
C31 C30 1.488(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(4) . ?
C6 C10 1.421(4) . ?
C6 C5 1.421(4) . ?
C9 C10 1.404(4) . ?
C9 C8 1.414(4) . ?
C26 C30 1.470(4) . ?
C26 C27 1.388(4) . ?
C23 C22 1.395(4) . ?
C23 C18 1.409(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.402(4) . ?
C11 C16 1.386(4) . ?
C18 C17 1.483(4) . ?
C18 C19 1.399(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.413(4) . ?
C16 C17 1.465(4) . ?
C16 C15 1.394(4) . ?
C35 C37 1.531(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(4) . ?
C28 C44 1.533(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.402(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.410(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(5) . ?
C3 H3 0.9300 . ?
C44 C43 1.501(5) . ?
C44 C42 1.553(6) . ?
C44 C41 1.512(6) . ?
C20 C45 1.536(4) . ?
C37 C38 1.533(5) . ?
C37 C39 1.539(6) . ?
C37 C40 1.527(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C14 C51 1.527(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C45 C47 1.465(6) . ?
C45 C49 1.463(7) . ?
C45 C46 1.660(8) . ?
C45 C48 1.966(14) . ?
C45 C50 1.357(14) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.486(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C51 C55 1.826(14) . ?
C51 C54 1.460(11) . ?
C51 C56 1.272(12) . ?
C51 C53 1.952(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 N1 C32 117.8(2) . . ?
C25 N1 C9 107.2(2) . . ?
C32 N1 C9 130.9(2) . . ?
C23 N2 C8 132.7(2) . . ?
C11 N2 C23 118.1(2) . . ?
C11 N2 C8 107.0(2) . . ?
N1 C25 C24 110.9(2) . . ?
N1 C25 C26 125.0(3) . . ?
C26 C25 C24 124.1(3) . . ?
N1 C32 C31 118.0(3) . . ?
C33 C32 N1 122.5(3) . . ?
C33 C32 C31 119.3(3) . . ?
C1 C7 C12 132.2(3) . . ?
C8 C7 C1 121.1(3) . . ?
C8 C7 C12 106.7(2) . . ?
C7 C1 C6 118.0(3) . . ?
C2 C1 C7 123.5(3) . . ?
C2 C1 C6 118.4(3) . . ?
C25 C24 C10 105.8(2) . . ?
C29 C24 C25 117.3(3) . . ?
C29 C24 C10 136.8(3) . . ?
C11 C12 C7 105.7(2) . . ?
C13 C12 C7 137.1(3) . . ?
C13 C12 C11 117.2(3) . . ?
C32 C31 C30 122.0(3) . . ?
C36 C31 C32 118.6(3) . . ?
C36 C31 C30 119.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C10 C6 C1 119.1(3) . . ?
C10 C6 C5 122.4(3) . . ?
C5 C6 C1 118.3(3) . . ?
N1 C9 C8 131.7(3) . . ?
C10 C9 N1 109.3(2) . . ?
C10 C9 C8 118.8(2) . . ?
C25 C26 C30 117.6(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C30 125.6(3) . . ?
C6 C10 C24 132.9(3) . . ?
C9 C10 C24 106.3(2) . . ?
C9 C10 C6 120.7(3) . . ?
C22 C23 N2 123.3(3) . . ?
C22 C23 C18 119.1(3) . . ?
C18 C23 N2 117.6(3) . . ?
N2 C8 C9 131.6(3) . . ?
C7 C8 N2 109.3(2) . . ?
C7 C8 C9 119.0(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.9(3) . . ?
C35 C36 H36 118.6 . . ?
O1 C30 C31 122.4(3) . . ?
O1 C30 C26 122.8(3) . . ?
C26 C30 C31 114.6(2) . . ?
C24 C29 H29 119.7 . . ?
C24 C29 C28 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
N2 C11 C12 111.0(3) . . ?
N2 C11 C16 125.1(3) . . ?
C16 C11 C12 123.9(3) . . ?
C23 C18 C17 122.7(3) . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 C17 117.9(3) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C11 C16 C17 117.7(3) . . ?
C11 C16 C15 117.0(3) . . ?
C15 C16 C17 125.2(3) . . ?
C36 C35 C34 116.7(3) . . ?
C36 C35 C37 123.7(3) . . ?
C34 C35 C37 119.6(3) . . ?
O2 C17 C18 122.2(3) . . ?
O2 C17 C16 123.1(3) . . ?
C16 C17 C18 114.7(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 C44 120.8(3) . . ?
C27 C28 C44 119.8(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C22 C21 H21 118.9 . . ?
C22 C21 C20 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C28 C44 C42 108.5(3) . . ?
C43 C44 C28 113.1(3) . . ?
C43 C44 C42 106.2(4) . . ?
C43 C44 C41 111.3(4) . . ?
C41 C44 C28 109.7(3) . . ?
C41 C44 C42 107.9(5) . . ?
C21 C20 C45 122.4(3) . . ?
C19 C20 C21 117.3(3) . . ?
C19 C20 C45 120.3(3) . . ?
C35 C37 C38 108.4(3) . . ?
C35 C37 C39 108.9(3) . . ?
C38 C37 C39 109.6(3) . . ?
C40 C37 C35 112.0(3) . . ?
C40 C37 C38 108.6(3) . . ?
C40 C37 C39 109.3(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C14 C51 120.2(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C51 120.8(3) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C45 C46 106.8(4) . . ?
C20 C45 C48 100.6(5) . . ?
C47 C45 C20 110.6(3) . . ?
C47 C45 C46 101.8(4) . . ?
C47 C45 C48 73.8(5) . . ?
C49 C45 C20 113.6(4) . . ?
C49 C45 C47 118.2(5) . . ?
C49 C45 C46 104.2(5) . . ?
C50 C45 C20 115.5(6) . . ?
C50 C45 C47 133.8(6) . . ?
C50 C45 C48 94.8(10) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 C51 C55 101.6(5) . . ?
C14 C51 C53 97.9(6) . . ?
C52 C51 C14 113.0(4) . . ?
C52 C51 C55 91.9(6) . . ?
C52 C51 C53 100.9(5) . . ?
C54 C51 C14 115.3(5) . . ?
C54 C51 C52 126.9(7) . . ?
C54 C51 C53 93.2(10) . . ?
C56 C51 C14 120.8(8) . . ?
C56 C51 C52 115.9(7) . . ?
C56 C51 C55 108.0(12) . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C44 C41 H41B 109.5 . . ?
C44 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C24 C10 -1.3(3) . . . . ?
N1 C25 C24 C29 178.8(2) . . . . ?
N1 C25 C26 C30 3.1(4) . . . . ?
N1 C25 C26 C27 -178.2(3) . . . . ?
N1 C32 C31 C36 179.8(3) . . . . ?
N1 C32 C31 C30 -4.8(4) . . . . ?
N1 C32 C33 C34 178.7(3) . . . . ?
N1 C9 C10 C24 -7.3(3) . . . . ?
N1 C9 C10 C6 168.9(2) . . . . ?
N1 C9 C8 N2 10.9(5) . . . . ?
N1 C9 C8 C7 -164.9(3) . . . . ?
N2 C23 C22 C21 -179.0(3) . . . . ?
N2 C23 C18 C17 -6.2(4) . . . . ?
N2 C23 C18 C19 177.9(3) . . . . ?
N2 C11 C16 C17 0.9(4) . . . . ?
N2 C11 C16 C15 -177.7(3) . . . . ?
C25 N1 C32 C31 21.8(4) . . . . ?
C25 N1 C32 C33 -153.9(3) . . . . ?
C25 N1 C9 C10 6.6(3) . . . . ?
C25 N1 C9 C8 -168.2(3) . . . . ?
C25 C24 C10 C6 -170.3(3) . . . . ?
C25 C24 C10 C9 5.2(3) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C25 C26 C30 O1 -171.1(3) . . . . ?
C25 C26 C30 C31 13.7(4) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C32 N1 C25 C24 156.4(2) . . . . ?
C32 N1 C25 C26 -21.8(4) . . . . ?
C32 N1 C9 C10 -149.3(3) . . . . ?
C32 N1 C9 C8 35.9(5) . . . . ?
C32 C31 C36 C35 2.6(5) . . . . ?
C32 C31 C30 O1 171.9(3) . . . . ?
C32 C31 C30 C26 -12.9(4) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C7 C1 C6 C10 10.2(4) . . . . ?
C7 C1 C6 C5 -175.0(3) . . . . ?
C7 C1 C2 C3 175.6(3) . . . . ?
C7 C12 C11 N2 -0.5(3) . . . . ?
C7 C12 C11 C16 -179.8(3) . . . . ?
C7 C12 C13 C14 177.5(4) . . . . ?
C1 C7 C12 C11 -174.4(3) . . . . ?
C1 C7 C12 C13 6.6(6) . . . . ?
C1 C7 C8 N2 172.9(3) . . . . ?
C1 C7 C8 C9 -10.5(4) . . . . ?
C1 C6 C10 C24 175.0(3) . . . . ?
C1 C6 C10 C9 0.0(4) . . . . ?
C1 C6 C5 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C24 C25 C26 C30 -174.9(3) . . . . ?
C24 C25 C26 C27 3.8(4) . . . . ?
C24 C29 C28 C27 2.2(5) . . . . ?
C24 C29 C28 C44 -178.8(3) . . . . ?
C12 C7 C1 C6 173.0(3) . . . . ?
C12 C7 C1 C2 -4.0(5) . . . . ?
C12 C7 C8 N2 -5.5(3) . . . . ?
C12 C7 C8 C9 171.1(3) . . . . ?
C12 C11 C16 C17 -179.9(3) . . . . ?
C12 C11 C16 C15 1.5(5) . . . . ?
C12 C13 C14 C15 2.3(6) . . . . ?
C12 C13 C14 C51 -178.5(5) . . . . ?
C31 C32 C33 C34 3.1(4) . . . . ?
C31 C36 C35 C34 0.5(5) . . . . ?
C31 C36 C35 C37 177.8(3) . . . . ?
C33 C32 C31 C36 -4.4(4) . . . . ?
C33 C32 C31 C30 171.0(3) . . . . ?
C33 C34 C35 C36 -1.9(5) . . . . ?
C33 C34 C35 C37 -179.3(3) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C6 C5 C4 C3 -0.8(5) . . . . ?
C9 N1 C25 C24 -3.1(3) . . . . ?
C9 N1 C25 C26 178.6(3) . . . . ?
C9 N1 C32 C31 175.6(3) . . . . ?
C9 N1 C32 C33 -0.1(5) . . . . ?
C26 C25 C24 C10 176.9(3) . . . . ?
C26 C25 C24 C29 -3.0(4) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C26 C27 C28 C44 179.6(3) . . . . ?
C10 C24 C29 C28 180.0(3) . . . . ?
C10 C6 C5 C4 173.6(3) . . . . ?
C10 C9 C8 N2 -163.5(3) . . . . ?
C10 C9 C8 C7 20.7(4) . . . . ?
C23 N2 C8 C7 -157.0(3) . . . . ?
C23 N2 C8 C9 26.9(5) . . . . ?
C23 N2 C11 C12 162.5(3) . . . . ?
C23 N2 C11 C16 -18.2(4) . . . . ?
C23 C22 C21 C20 -0.5(5) . . . . ?
C23 C18 C17 O2 170.9(3) . . . . ?
C23 C18 C17 C16 -10.2(4) . . . . ?
C23 C18 C19 C20 2.4(5) . . . . ?
C8 N2 C23 C22 3.1(5) . . . . ?
C8 N2 C23 C18 -179.2(3) . . . . ?
C8 N2 C11 C12 -2.8(3) . . . . ?
C8 N2 C11 C16 176.5(3) . . . . ?
C8 C7 C1 C6 -4.9(4) . . . . ?
C8 C7 C1 C2 178.1(3) . . . . ?
C8 C7 C12 C11 3.7(3) . . . . ?
C8 C7 C12 C13 -175.3(4) . . . . ?
C8 C9 C10 C24 168.3(3) . . . . ?
C8 C9 C10 C6 -15.6(4) . . . . ?
C22 C23 C18 C17 171.5(3) . . . . ?
C22 C23 C18 C19 -4.3(4) . . . . ?
C22 C21 C20 C19 -1.4(5) . . . . ?
C22 C21 C20 C45 179.9(4) . . . . ?
C36 C31 C30 O1 -12.7(5) . . . . ?
C36 C31 C30 C26 162.5(3) . . . . ?
C36 C35 C37 C38 126.0(3) . . . . ?
C36 C35 C37 C39 -114.7(4) . . . . ?
C36 C35 C37 C40 6.2(5) . . . . ?
C30 C31 C36 C35 -172.9(3) . . . . ?
C30 C26 C27 C28 177.1(3) . . . . ?
C29 C24 C10 C6 9.6(6) . . . . ?
C29 C24 C10 C9 -174.8(3) . . . . ?
C29 C28 C44 C43 8.6(5) . . . . ?
C29 C28 C44 C42 126.2(4) . . . . ?
C29 C28 C44 C41 -116.2(4) . . . . ?
C11 N2 C23 C22 -157.6(3) . . . . ?
C11 N2 C23 C18 20.1(4) . . . . ?
C11 N2 C8 C7 5.2(3) . . . . ?
C11 N2 C8 C9 -170.8(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C11 C16 C17 O2 -168.3(3) . . . . ?
C11 C16 C17 C18 12.7(4) . . . . ?
C11 C16 C15 C14 -0.5(6) . . . . ?
C18 C23 C22 C21 3.4(4) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C18 C19 C20 C45 179.1(4) . . . . ?
C34 C35 C37 C38 -56.8(4) . . . . ?
C34 C35 C37 C39 62.5(4) . . . . ?
C34 C35 C37 C40 -176.6(3) . . . . ?
C16 C15 C14 C13 -1.4(7) . . . . ?
C16 C15 C14 C51 179.4(5) . . . . ?
C17 C18 C19 C20 -173.6(3) . . . . ?
C17 C16 C15 C14 -179.0(4) . . . . ?
C5 C6 C10 C24 0.4(5) . . . . ?
C5 C6 C10 C9 -174.6(3) . . . . ?
C5 C4 C3 C2 1.7(6) . . . . ?
C27 C26 C30 O1 10.3(5) . . . . ?
C27 C26 C30 C31 -164.8(3) . . . . ?
C27 C28 C44 C43 -172.4(4) . . . . ?
C27 C28 C44 C42 -54.9(5) . . . . ?
C27 C28 C44 C41 62.7(5) . . . . ?
C2 C1 C6 C10 -172.7(3) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C21 C20 C45 C47 -122.9(5) . . . . ?
C21 C20 C45 C49 12.8(7) . . . . ?
C21 C20 C45 C46 127.1(4) . . . . ?
C21 C20 C45 C48 -46.3(6) . . . . ?
C21 C20 C45 C50 54.2(12) . . . . ?
C19 C18 C17 O2 -13.2(5) . . . . ?
C19 C18 C17 C16 165.7(3) . . . . ?
C19 C20 C45 C47 58.4(6) . . . . ?
C19 C20 C45 C49 -165.9(5) . . . . ?
C19 C20 C45 C46 -51.5(5) . . . . ?
C19 C20 C45 C48 135.0(5) . . . . ?
C19 C20 C45 C50 -124.4(11) . . . . ?
C13 C12 C11 N2 178.7(3) . . . . ?
C13 C12 C11 C16 -0.6(5) . . . . ?
C13 C14 C51 C52 153.6(5) . . . . ?
C13 C14 C51 C55 56.5(7) . . . . ?
C13 C14 C51 C54 -3.7(13) . . . . ?
C13 C14 C51 C56 -62.9(15) . . . . ?
C13 C14 C51 C53 -101.0(6) . . . . ?
C15 C16 C17 O2 10.2(5) . . . . ?
C15 C16 C17 C18 -168.8(3) . . . . ?
C15 C14 C51 C52 -27.2(9) . . . . ?
C15 C14 C51 C55 -124.3(6) . . . . ?
C15 C14 C51 C54 175.6(10) . . . . ?
C15 C14 C51 C56 116.3(13) . . . . ?
C15 C14 C51 C53 78.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.118 0.396 0.409 82.2 6.8 ?
2 0.118 0.604 0.591 82.2 6.8 ?
3 0.382 0.104 0.909 82.2 6.8 ?
4 0.618 0.896 0.091 82.2 6.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.163
####################################################################### 
# 
# 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_zgx735
_database_code_depnum_ccdc_archive 'CCDC 2082504'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 N2 O2'
_chemical_formula_sum            'C48 H48 N2 O2'
_chemical_formula_weight         684.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9969(6)
_cell_length_b                   11.4966(4)
_cell_length_c                   15.0565(5)
_cell_angle_alpha                92.345(3)
_cell_angle_beta                 97.135(4)
_cell_angle_gamma                93.016(4)
_cell_volume                     1884.03(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0240
_cell_measurement_theta_min      3.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12954
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.889
_diffrn_reflns_theta_min         2.961
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00 103.00   1.00    2.00    --   40.73  77.00   0.00   90
  2  ω    102.00 157.00   1.00    4.50    --  106.95 125.00 120.00   55
  3  ω     55.00 155.00   1.00    4.50    --  106.95  15.00 150.00  100
  4  ω     92.00 135.00   1.00    4.50    --  106.95 -61.00  85.00   43
  5  ω     81.00 108.00   1.00    4.50    --  106.95 -94.00  60.00   27
  6  ω     68.00 109.00   1.00    4.50    --  106.95 -94.00 150.00   41
  7  ω     31.00  58.00   1.00    4.50    --  106.95 -94.00  60.00   27
  8  ω     35.00  90.00   1.00    4.50    --  106.95 -61.00  85.00   55
  9  ω     48.00 120.00   1.00    4.50    --  106.95-125.00   0.00   72
 10  ω     68.00 140.00   1.00    4.50    --  106.95 -77.00 -30.00   72
 11  ω     72.00 126.00   1.00    4.50    --  106.95 -77.00-180.00   54
 12  ω    127.00 173.00   1.00    4.50    --  106.95  30.00-150.00   46
 13  ω     82.00 169.00   1.00    4.50    --  106.95  45.00-180.00   87
 14  ω     44.00  72.00   1.00    2.00    --   40.73 -99.00-120.00   28
 15  ω     31.00 132.00   1.00    4.50    --  106.95 -30.00-180.00  101
 16  ω     26.00  88.00   1.00    2.00    --   40.73-125.00  90.00   62
 17  ω    -65.00 -16.00   1.00    2.00    --  -40.73  37.00 -90.00   49
 18  ω    -87.00 -16.00   1.00    2.00    --  -40.73 -37.00  90.00   71
 19  ω   -115.00 -17.00   1.00    2.00    --  -40.73 -37.00-120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0885252000
_diffrn_orient_matrix_UB_12      -0.0795630000
_diffrn_orient_matrix_UB_13      -0.0663900000
_diffrn_orient_matrix_UB_21      -0.1101025000
_diffrn_orient_matrix_UB_22      0.0592152000
_diffrn_orient_matrix_UB_23      0.0323781000
_diffrn_orient_matrix_UB_31      0.0064252000
_diffrn_orient_matrix_UB_32      0.0906137000
_diffrn_orient_matrix_UB_33      -0.0721223000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5235
_reflns_number_total             7325
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.7650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47B)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C15(H15), C17(H17), C23(H23), C24(H24),
 C26(H26), C33(H33), C35(H35), C36(H36)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C46B(H46D,H46E,H46F),
 C47(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C48(H48A,H48B,H48C), C48B(H48D,H48E,
 H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3122(4) 0.8624(3) 0.3953(2) 0.0582(10) Uani 1 1 d . . . . .
O2 O 0.9526(3) 0.4044(3) 0.11757(17) 0.0372(7) Uani 1 1 d . . . . .
N1 N 0.5899(3) 0.6375(3) 0.43345(19) 0.0250(7) Uani 1 1 d . . . . .
N2 N 0.8180(3) 0.5047(3) 0.34843(19) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.3921(4) 0.7925(4) 0.4084(3) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.4465(4) 0.7642(3) 0.4978(2) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.4109(4) 0.8085(4) 0.5777(3) 0.0327(9) Uani 1 1 d . . . . .
H3 H 0.348736 0.860533 0.575153 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4655(4) 0.7774(3) 0.6612(2) 0.0301(8) Uani 1 1 d . . . . .
C5 C 0.5558(3) 0.6951(3) 0.6647(2) 0.0272(8) Uani 1 1 d . . . . .
H5 H 0.591129 0.671520 0.719925 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5930(3) 0.6484(3) 0.5863(2) 0.0253(8) Uani 1 1 d . . . . .
C7 C 0.5389(3) 0.6863(3) 0.5050(2) 0.0252(8) Uani 1 1 d . . . . .
C8 C 0.6847(3) 0.5674(3) 0.4701(2) 0.0248(8) Uani 1 1 d . . . . .
C9 C 0.7771(3) 0.5091(3) 0.4343(2) 0.0253(8) Uani 1 1 d . . . . .
C10 C 0.8408(3) 0.4272(3) 0.4874(2) 0.0276(8) Uani 1 1 d . . . . .
C11 C 0.8311(3) 0.4208(3) 0.5789(2) 0.0283(8) Uani 1 1 d . . . . .
H11 H 0.873747 0.366750 0.612865 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7570(3) 0.4962(3) 0.6182(2) 0.0286(8) Uani 1 1 d . . . . .
H12 H 0.756403 0.499347 0.679973 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6833(3) 0.5673(3) 0.5646(2) 0.0252(8) Uani 1 1 d . . . . .
C14 C 0.9098(3) 0.3607(3) 0.4283(2) 0.0265(8) Uani 1 1 d . . . . .
C15 C 0.9808(3) 0.2640(3) 0.4358(2) 0.0281(8) Uani 1 1 d . . . . .
H15 H 0.993627 0.228168 0.490199 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0333(3) 0.2200(3) 0.3613(2) 0.0279(8) Uani 1 1 d . . . . .
C17 C 1.0160(3) 0.2769(3) 0.2810(2) 0.0279(8) Uani 1 1 d . . . . .
H17 H 1.052142 0.248934 0.232335 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9459(3) 0.3748(3) 0.2716(2) 0.0261(8) Uani 1 1 d . . . . .
C19 C 0.8932(3) 0.4124(3) 0.3458(2) 0.0254(8) Uani 1 1 d . . . . .
C20 C 0.9232(3) 0.4389(3) 0.1898(2) 0.0281(8) Uani 1 1 d . . . . .
C21 C 0.8664(3) 0.5520(3) 0.2017(2) 0.0273(8) Uani 1 1 d . . . . .
C22 C 0.8235(3) 0.5873(3) 0.2825(2) 0.0259(8) Uani 1 1 d . . . . .
C23 C 0.7885(3) 0.7014(3) 0.2943(2) 0.0264(8) Uani 1 1 d . . . . .
H23 H 0.765092 0.727148 0.348674 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7888(4) 0.7752(3) 0.2251(2) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.765928 0.851113 0.234005 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8224(4) 0.7411(3) 0.1410(2) 0.0299(8) Uani 1 1 d . . . . .
C26 C 0.8632(4) 0.6299(3) 0.1324(2) 0.0296(8) Uani 1 1 d . . . . .
H26 H 0.889516 0.605945 0.078558 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8155(4) 0.8266(4) 0.0655(3) 0.0377(10) Uani 1 1 d . . . . .
C28 C 0.6835(5) 0.8655(5) 0.0476(3) 0.0546(14) Uani 1 1 d . . . . .
H28A H 0.628504 0.798891 0.029196 0.082 Uiso 1 1 calc R U . . .
H28B H 0.678573 0.920299 0.000980 0.082 Uiso 1 1 calc R U . . .
H28C H 0.661023 0.901731 0.101274 0.082 Uiso 1 1 calc R U . . .
C29 C 0.8502(6) 0.7719(5) -0.0214(3) 0.0622(17) Uani 1 1 d . . . . .
H29A H 0.932980 0.748119 -0.011391 0.093 Uiso 1 1 calc R U . . .
H29B H 0.843963 0.828107 -0.066934 0.093 Uiso 1 1 calc R U . . .
H29C H 0.795541 0.705276 -0.040374 0.093 Uiso 1 1 calc R U . . .
C30 C 0.9024(5) 0.9335(5) 0.0939(3) 0.0601(14) Uani 1 1 d . . . . .
H30A H 0.880876 0.969258 0.148121 0.090 Uiso 1 1 calc R U . . .
H30B H 0.895728 0.988379 0.047448 0.090 Uiso 1 1 calc R U . . .
H30C H 0.985314 0.909985 0.104083 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5246(3) 0.6402(3) 0.3477(2) 0.0241(7) Uani 1 1 d . . . . .
C32 C 0.4336(4) 0.7223(3) 0.3336(2) 0.0284(8) Uani 1 1 d . . . . .
C33 C 0.3681(4) 0.7272(4) 0.2487(2) 0.0321(9) Uani 1 1 d . . . . .
H33 H 0.308801 0.781703 0.239777 0.039 Uiso 1 1 calc R U . . .
C34 C 0.3875(3) 0.6542(4) 0.1767(2) 0.0302(8) Uani 1 1 d . . . . .
C35 C 0.4759(3) 0.5718(3) 0.1937(2) 0.0296(8) Uani 1 1 d . . . . .
H35 H 0.490075 0.520417 0.147227 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5424(3) 0.5642(3) 0.2768(2) 0.0261(8) Uani 1 1 d . . . . .
H36 H 0.599818 0.507855 0.285564 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3062(4) 0.6580(4) 0.0874(3) 0.0381(10) Uani 1 1 d . . . . .
C38 C 0.2964(6) 0.7843(5) 0.0583(3) 0.0613(16) Uani 1 1 d . . . . .
H38A H 0.261307 0.829472 0.102655 0.092 Uiso 1 1 calc R U . . .
H38B H 0.244994 0.784787 0.001872 0.092 Uiso 1 1 calc R U . . .
H38C H 0.376677 0.817457 0.052108 0.092 Uiso 1 1 calc R U . . .
C39 C 0.3553(4) 0.5870(4) 0.0124(3) 0.0437(11) Uani 1 1 d . . . . .
H39A H 0.437315 0.615651 0.006579 0.066 Uiso 1 1 calc R U . . .
H39B H 0.303502 0.594389 -0.043054 0.066 Uiso 1 1 calc R U . . .
H39C H 0.355656 0.506400 0.026831 0.066 Uiso 1 1 calc R U . . .
C40 C 0.1790(4) 0.6040(6) 0.1001(3) 0.0639(17) Uani 1 1 d . . . . .
H40A H 0.186600 0.525137 0.117758 0.096 Uiso 1 1 calc R U . . .
H40B H 0.125304 0.604552 0.044797 0.096 Uiso 1 1 calc R U . . .
H40C H 0.145819 0.648571 0.145758 0.096 Uiso 1 1 calc R U . . .
C41 C 1.1033(4) 0.1078(4) 0.3696(3) 0.0310(9) Uani 1 1 d . . . . .
C42 C 1.1745(4) 0.0865(4) 0.2896(3) 0.0394(10) Uani 1 1 d . . . . .
H42A H 1.117851 0.075988 0.235580 0.059 Uiso 1 1 calc R U . . .
H42B H 1.219748 0.017818 0.298111 0.059 Uiso 1 1 calc R U . . .
H42C H 1.230313 0.152377 0.284972 0.059 Uiso 1 1 calc R U . . .
C43 C 1.0093(4) 0.0049(4) 0.3719(3) 0.0378(10) Uani 1 1 d . . . . .
H43A H 0.964763 0.016177 0.422267 0.057 Uiso 1 1 calc R U . . .
H43B H 1.051124 -0.066191 0.377360 0.057 Uiso 1 1 calc R U . . .
H43C H 0.953058 0.000223 0.317592 0.057 Uiso 1 1 calc R U . . .
C44 C 1.1947(4) 0.1149(4) 0.4553(3) 0.0340(9) Uani 1 1 d . . . . .
H44A H 1.253829 0.178838 0.453076 0.051 Uiso 1 1 calc R U . . .
H44B H 1.236077 0.043519 0.460347 0.051 Uiso 1 1 calc R U . . .
H44C H 1.151566 0.126766 0.506303 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4294(4) 0.8344(4) 0.7476(3) 0.0373(10) Uani 1 1 d . . . . .
C46 C 0.4696(16) 0.9771(12) 0.7392(10) 0.058(5) Uani 0.363(9) 1 d . . P A 2
H46A H 0.552805 0.985345 0.726201 0.086 Uiso 0.363(9) 1 calc R U P A 2
H46B H 0.462690 1.018737 0.794787 0.086 Uiso 0.363(9) 1 calc R U P A 2
H46C H 0.416079 1.008369 0.691907 0.086 Uiso 0.363(9) 1 calc R U P A 2
C46B C 0.5247(7) 0.9183(8) 0.7897(5) 0.050(2) Uani 0.637(9) 1 d . . P A 1
H46D H 0.600251 0.880400 0.802176 0.075 Uiso 0.637(9) 1 calc R U P A 1
H46E H 0.501040 0.949802 0.844584 0.075 Uiso 0.637(9) 1 calc R U P A 1
H46F H 0.535838 0.980274 0.750038 0.075 Uiso 0.637(9) 1 calc R U P A 1
C47 C 0.5180(14) 0.8047(14) 0.8321(8) 0.055(5) Uani 0.363(9) 1 d . . P A 2
H47A H 0.510849 0.722336 0.840362 0.082 Uiso 0.363(9) 1 calc R U P A 2
H47B H 0.496411 0.846197 0.883992 0.082 Uiso 0.363(9) 1 calc R U P A 2
H47C H 0.600982 0.827218 0.823892 0.082 Uiso 0.363(9) 1 calc R U P A 2
C47B C 0.4015(8) 0.7351(7) 0.8139(4) 0.048(2) Uani 0.637(9) 1 d . . P A 1
H47D H 0.336994 0.681898 0.785146 0.073 Uiso 0.637(9) 1 calc R U P A 1
H47E H 0.376536 0.769800 0.867281 0.073 Uiso 0.637(9) 1 calc R U P A 1
H47F H 0.474203 0.693744 0.829202 0.073 Uiso 0.637(9) 1 calc R U P A 1
C48 C 0.3073(14) 0.818(2) 0.7555(11) 0.067(6) Uani 0.363(9) 1 d . . P A 2
H48A H 0.259778 0.849397 0.705071 0.101 Uiso 0.363(9) 1 calc R U P A 2
H48B H 0.290298 0.857481 0.809726 0.101 Uiso 0.363(9) 1 calc R U P A 2
H48C H 0.285946 0.736355 0.757327 0.101 Uiso 0.363(9) 1 calc R U P A 2
C48B C 0.3027(8) 0.8922(8) 0.7300(5) 0.045(2) Uani 0.637(9) 1 d . . P A 1
H48D H 0.310752 0.957249 0.692696 0.067 Uiso 0.637(9) 1 calc R U P A 1
H48E H 0.278327 0.918792 0.786062 0.067 Uiso 0.637(9) 1 calc R U P A 1
H48F H 0.241788 0.835967 0.700525 0.067 Uiso 0.637(9) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.225(5) . ?
O2 C20 1.228(4) . ?
N1 C7 1.387(4) . ?
N1 C8 1.422(4) . ?
N1 C31 1.399(4) . ?
N2 C9 1.419(4) . ?
N2 C19 1.381(4) . ?
N2 C22 1.406(5) . ?
C1 C2 1.460(5) . ?
C1 C32 1.490(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.387(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(5) . ?
C4 C5 1.406(5) . ?
C4 C45 1.536(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 C7 1.390(5) . ?
C6 C13 1.455(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.424(5) . ?
C9 C10 1.418(5) . ?
C10 C11 1.400(5) . ?
C10 C14 1.458(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(5) . ?
C14 C15 1.391(5) . ?
C14 C19 1.396(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.411(5) . ?
C16 C17 1.396(5) . ?
C16 C41 1.539(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(5) . ?
C18 C19 1.385(5) . ?
C18 C20 1.462(5) . ?
C20 C21 1.487(5) . ?
C21 C22 1.410(5) . ?
C21 C26 1.401(5) . ?
C22 C23 1.398(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.407(5) . ?
C25 C26 1.384(5) . ?
C25 C27 1.530(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.536(6) . ?
C27 C29 1.528(6) . ?
C27 C30 1.530(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.414(5) . ?
C31 C36 1.392(5) . ?
C32 C33 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 C35 1.401(5) . ?
C34 C37 1.524(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.539(7) . ?
C37 C39 1.534(6) . ?
C37 C40 1.537(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.535(5) . ?
C41 C43 1.534(6) . ?
C41 C44 1.530(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.690(15) . ?
C45 C46B 1.452(9) . ?
C45 C47 1.565(14) . ?
C45 C47B 1.589(8) . ?
C45 C48 1.367(16) . ?
C45 C48B 1.573(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46B H46D 0.9600 . ?
C46B H46E 0.9600 . ?
C46B H46F 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C8 106.9(3) . . ?
C7 N1 C31 118.1(3) . . ?
C31 N1 C8 132.6(3) . . ?
C19 N2 C9 107.3(3) . . ?
C19 N2 C22 117.4(3) . . ?
C22 N2 C9 132.7(3) . . ?
O1 C1 C2 123.1(4) . . ?
O1 C1 C32 122.0(4) . . ?
C2 C1 C32 114.7(3) . . ?
C3 C2 C1 124.7(3) . . ?
C7 C2 C1 118.4(3) . . ?
C7 C2 C3 116.8(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C45 120.4(3) . . ?
C5 C4 C45 120.9(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C13 135.7(3) . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C13 106.2(3) . . ?
N1 C7 C2 125.0(3) . . ?
N1 C7 C6 111.5(3) . . ?
C2 C7 C6 123.5(3) . . ?
N1 C8 C13 108.3(3) . . ?
C9 C8 N1 133.9(3) . . ?
C9 C8 C13 117.7(3) . . ?
C8 C9 N2 133.4(3) . . ?
C8 C9 C10 118.1(3) . . ?
C10 C9 N2 108.2(3) . . ?
C9 C10 C14 106.8(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 C14 131.6(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C6 106.8(3) . . ?
C12 C13 C6 131.4(3) . . ?
C12 C13 C8 121.7(3) . . ?
C15 C14 C10 135.9(3) . . ?
C15 C14 C19 118.1(3) . . ?
C19 C14 C10 106.0(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C41 119.2(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 C41 121.7(3) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C20 125.2(3) . . ?
C19 C18 C17 116.8(3) . . ?
C19 C18 C20 118.0(3) . . ?
N2 C19 C14 111.1(3) . . ?
N2 C19 C18 125.2(3) . . ?
C18 C19 C14 123.7(3) . . ?
O2 C20 C18 123.0(3) . . ?
O2 C20 C21 122.4(3) . . ?
C18 C20 C21 114.6(3) . . ?
C22 C21 C20 122.4(3) . . ?
C26 C21 C20 118.7(3) . . ?
C26 C21 C22 118.8(3) . . ?
N2 C22 C21 117.9(3) . . ?
C23 C22 N2 122.6(3) . . ?
C23 C22 C21 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(4) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C27 120.0(3) . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 C27 123.3(3) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 C21 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
C25 C27 C28 108.8(4) . . ?
C29 C27 C25 112.2(3) . . ?
C29 C27 C28 108.5(4) . . ?
C29 C27 C30 108.6(4) . . ?
C30 C27 C25 109.5(4) . . ?
C30 C27 C28 109.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 118.1(3) . . ?
C36 C31 N1 123.3(3) . . ?
C36 C31 C32 118.6(3) . . ?
C31 C32 C1 122.6(3) . . ?
C33 C32 C1 117.7(3) . . ?
C33 C32 C31 119.1(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 C32 122.8(4) . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 116.6(3) . . ?
C33 C34 C37 120.1(3) . . ?
C35 C34 C37 123.0(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(3) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C34 C37 C38 110.8(4) . . ?
C34 C37 C39 112.2(3) . . ?
C34 C37 C40 107.2(4) . . ?
C39 C37 C38 108.0(4) . . ?
C39 C37 C40 108.2(4) . . ?
C40 C37 C38 110.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C16 111.6(3) . . ?
C43 C41 C16 108.1(3) . . ?
C43 C41 C42 108.4(3) . . ?
C44 C41 C16 110.5(3) . . ?
C44 C41 C42 108.3(3) . . ?
C44 C41 C43 110.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 C45 C46 103.2(5) . . ?
C4 C45 C47 111.8(5) . . ?
C4 C45 C47B 108.9(4) . . ?
C4 C45 C48B 111.6(4) . . ?
C46B C45 C4 111.5(4) . . ?
C46B C45 C47B 111.0(5) . . ?
C46B C45 C48B 110.9(5) . . ?
C47 C45 C46 101.1(9) . . ?
C48 C45 C4 113.5(7) . . ?
C48 C45 C46 111.0(11) . . ?
C48 C45 C47 114.8(10) . . ?
C48B C45 C47B 102.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48B H48D 109.5 . . ?
C45 C48B H48E 109.5 . . ?
C45 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 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
O1 C1 C2 C3 3.0(7) . . . . ?
O1 C1 C2 C7 -178.2(5) . . . . ?
O1 C1 C32 C31 -179.1(4) . . . . ?
O1 C1 C32 C33 -7.9(7) . . . . ?
O2 C20 C21 C22 174.6(4) . . . . ?
O2 C20 C21 C26 -9.9(6) . . . . ?
N1 C8 C9 N2 5.7(8) . . . . ?
N1 C8 C9 C10 -167.2(4) . . . . ?
N1 C8 C13 C6 -5.5(4) . . . . ?
N1 C8 C13 C12 173.0(3) . . . . ?
N1 C31 C32 C1 -9.4(6) . . . . ?
N1 C31 C32 C33 179.5(4) . . . . ?
N1 C31 C36 C35 -179.5(4) . . . . ?
N2 C9 C10 C11 172.4(4) . . . . ?
N2 C9 C10 C14 -7.6(4) . . . . ?
N2 C22 C23 C24 -175.9(4) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C7 N1 4.1(6) . . . . ?
C1 C2 C7 C6 -176.6(4) . . . . ?
C1 C32 C33 C34 -171.1(4) . . . . ?
C2 C1 C32 C31 -4.0(6) . . . . ?
C2 C1 C32 C33 167.2(4) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C2 C3 C4 C45 176.0(4) . . . . ?
C3 C2 C7 N1 -177.0(4) . . . . ?
C3 C2 C7 C6 2.4(6) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C3 C4 C45 C46 -61.5(8) . . . . ?
C3 C4 C45 C46B -105.8(6) . . . . ?
C3 C4 C45 C47 -169.4(8) . . . . ?
C3 C4 C45 C47B 131.3(5) . . . . ?
C3 C4 C45 C48 58.8(13) . . . . ?
C3 C4 C45 C48B 18.8(7) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C6 C13 177.6(4) . . . . ?
C5 C4 C45 C46 117.0(7) . . . . ?
C5 C4 C45 C46B 72.7(6) . . . . ?
C5 C4 C45 C47 9.1(9) . . . . ?
C5 C4 C45 C47B -50.1(6) . . . . ?
C5 C4 C45 C48 -122.7(12) . . . . ?
C5 C4 C45 C48B -162.6(5) . . . . ?
C5 C6 C7 N1 176.6(3) . . . . ?
C5 C6 C7 C2 -2.9(6) . . . . ?
C5 C6 C13 C8 -173.2(4) . . . . ?
C5 C6 C13 C12 8.6(8) . . . . ?
C7 N1 C8 C9 -170.7(4) . . . . ?
C7 N1 C8 C13 4.7(4) . . . . ?
C7 N1 C31 C32 19.9(5) . . . . ?
C7 N1 C31 C36 -158.2(4) . . . . ?
C7 C2 C3 C4 0.5(6) . . . . ?
C7 C6 C13 C8 4.1(4) . . . . ?
C7 C6 C13 C12 -174.1(4) . . . . ?
C8 N1 C7 C2 177.3(4) . . . . ?
C8 N1 C7 C6 -2.1(4) . . . . ?
C8 N1 C31 C32 179.7(4) . . . . ?
C8 N1 C31 C36 1.5(6) . . . . ?
C8 C9 C10 C11 -13.0(6) . . . . ?
C8 C9 C10 C14 167.1(3) . . . . ?
C9 N2 C19 C14 -3.8(4) . . . . ?
C9 N2 C19 C18 176.1(4) . . . . ?
C9 N2 C22 C21 -177.9(4) . . . . ?
C9 N2 C22 C23 2.2(6) . . . . ?
C9 C8 C13 C6 170.8(3) . . . . ?
C9 C8 C13 C12 -10.7(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C14 C15 -173.6(4) . . . . ?
C9 C10 C14 C19 5.2(4) . . . . ?
C10 C11 C12 C13 7.2(6) . . . . ?
C10 C14 C15 C16 178.3(4) . . . . ?
C10 C14 C19 N2 -0.9(5) . . . . ?
C10 C14 C19 C18 179.2(4) . . . . ?
C11 C10 C14 C15 6.5(8) . . . . ?
C11 C10 C14 C19 -174.7(4) . . . . ?
C11 C12 C13 C6 176.0(4) . . . . ?
C11 C12 C13 C8 -2.0(6) . . . . ?
C13 C6 C7 N1 -1.3(4) . . . . ?
C13 C6 C7 C2 179.3(4) . . . . ?
C13 C8 C9 N2 -169.3(4) . . . . ?
C13 C8 C9 C10 17.7(5) . . . . ?
C14 C10 C11 C12 -179.8(4) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 C41 -175.6(4) . . . . ?
C15 C14 C19 N2 178.2(3) . . . . ?
C15 C14 C19 C18 -1.7(6) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C15 C16 C41 C42 -168.9(4) . . . . ?
C15 C16 C41 C43 72.0(4) . . . . ?
C15 C16 C41 C44 -48.4(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C16 C17 C18 C20 -179.8(4) . . . . ?
C17 C16 C41 C42 13.7(5) . . . . ?
C17 C16 C41 C43 -105.4(4) . . . . ?
C17 C16 C41 C44 134.3(4) . . . . ?
C17 C18 C19 N2 -177.7(4) . . . . ?
C17 C18 C19 C14 2.1(6) . . . . ?
C17 C18 C20 O2 8.6(7) . . . . ?
C17 C18 C20 C21 -168.9(4) . . . . ?
C18 C20 C21 C22 -7.8(6) . . . . ?
C18 C20 C21 C26 167.6(4) . . . . ?
C19 N2 C9 C8 -166.4(4) . . . . ?
C19 N2 C9 C10 7.1(4) . . . . ?
C19 N2 C22 C21 23.1(5) . . . . ?
C19 N2 C22 C23 -156.9(4) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
C19 C18 C20 O2 -170.7(4) . . . . ?
C19 C18 C20 C21 11.8(5) . . . . ?
C20 C18 C19 N2 1.6(6) . . . . ?
C20 C18 C19 C14 -178.5(4) . . . . ?
C20 C21 C22 N2 -9.7(6) . . . . ?
C20 C21 C22 C23 170.2(4) . . . . ?
C20 C21 C26 C25 -174.0(4) . . . . ?
C21 C22 C23 C24 4.2(6) . . . . ?
C22 N2 C9 C8 33.0(7) . . . . ?
C22 N2 C9 C10 -153.5(4) . . . . ?
C22 N2 C19 C14 160.2(3) . . . . ?
C22 N2 C19 C18 -19.9(6) . . . . ?
C22 C21 C26 C25 1.7(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C26 -4.0(6) . . . . ?
C23 C24 C25 C27 177.4(4) . . . . ?
C24 C25 C26 C21 2.8(6) . . . . ?
C24 C25 C27 C28 -57.5(5) . . . . ?
C24 C25 C27 C29 -177.6(4) . . . . ?
C24 C25 C27 C30 61.7(5) . . . . ?
C26 C21 C22 N2 174.9(3) . . . . ?
C26 C21 C22 C23 -5.2(6) . . . . ?
C26 C25 C27 C28 124.0(4) . . . . ?
C26 C25 C27 C29 3.9(6) . . . . ?
C26 C25 C27 C30 -116.8(5) . . . . ?
C27 C25 C26 C21 -178.6(4) . . . . ?
C31 N1 C7 C2 -18.1(6) . . . . ?
C31 N1 C7 C6 162.4(3) . . . . ?
C31 N1 C8 C9 27.9(7) . . . . ?
C31 N1 C8 C13 -156.7(4) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C1 C2 C3 -172.1(4) . . . . ?
C32 C1 C2 C7 6.8(6) . . . . ?
C32 C31 C36 C35 2.3(6) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C32 C33 C34 C37 175.4(4) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C33 C34 C37 C38 49.5(5) . . . . ?
C33 C34 C37 C39 170.3(4) . . . . ?
C33 C34 C37 C40 -71.1(5) . . . . ?
C34 C35 C36 C31 -0.6(6) . . . . ?
C35 C34 C37 C38 -136.8(4) . . . . ?
C35 C34 C37 C39 -16.1(6) . . . . ?
C35 C34 C37 C40 102.6(5) . . . . ?
C36 C31 C32 C1 168.9(4) . . . . ?
C36 C31 C32 C33 -2.2(6) . . . . ?
C37 C34 C35 C36 -175.2(4) . . . . ?
C41 C16 C17 C18 175.9(4) . . . . ?
C45 C4 C5 C6 -176.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.455
####################################################################### 
# 
# 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_511
_database_code_depnum_ccdc_archive 'CCDC 2082503'
loop_
_audit_author_name
_audit_author_address
'Gang Zhang'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-05-08 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H51 N3 O2'
_chemical_formula_sum            'C52 H51 N3 O2'
_chemical_formula_weight         749.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.0401(3)
_cell_length_b                   16.9978(3)
_cell_length_c                   33.2623(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.342(2)
_cell_angle_gamma                90
_cell_volume                     9634.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18556
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      73.4070
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            44345
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.766
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  22.00   1.00    1.50    --  -41.11  77.00 150.00   95
  2  ω     92.00 117.00   1.00    1.50    --   41.11  77.00-150.00   25
  3  ω     88.00 171.00   1.00    2.50    --  106.95  77.00-180.00   83
  4  ω     80.00 178.00   1.00    2.50    --  106.95  77.00 -60.00   98
  5  ω    117.00 171.00   1.00    2.50    --  106.95  77.00 150.00   54
  6  ω   -109.00 -17.00   1.00    1.50    --  -41.23 -57.00-180.00   92
  7  ω     17.00  43.00   1.00    1.50    --   41.23  57.00  90.00   26
  8  ω     63.00 108.00   1.00    1.50    --   41.23  57.00  90.00   45
  9  ω    101.00 178.00   1.00    2.50    --  106.95 125.00   0.00   77
 10  ω    105.00 131.00   1.00    2.50    --  106.95 -45.00-150.00   26
 11  ω     41.00  82.00   1.00    2.50    --  106.95 -45.00-150.00   41
 12  ω     50.00 109.00   1.00    2.50    --  106.95 -95.00 -60.00   59
 13  ω     96.00 163.00   1.00    2.50    --  106.95  30.00  90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0788345000
_diffrn_orient_matrix_UB_12      0.0167279000
_diffrn_orient_matrix_UB_13      0.0212715000
_diffrn_orient_matrix_UB_21      -0.0441698000
_diffrn_orient_matrix_UB_22      0.0233529000
_diffrn_orient_matrix_UB_23      0.0384655000
_diffrn_orient_matrix_UB_31      0.0034053000
_diffrn_orient_matrix_UB_32      -0.0859577000
_diffrn_orient_matrix_UB_33      0.0145722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15469
_reflns_number_total             18865
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         18865
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0923P)²+4.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C45, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C71, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C45 \\sim C47: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C71 \\sim C73: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C41(H41), C42(H42), C44(H44), C57(H57),
  C59(H59), C67(H67), C68(H68), C70(H70), C79(H79), C80(H80), C81(H81),
 C82(H82), C83(H83), C86(H86), C88(H88), C97(H97), C98(H98), C100(H100)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C),
 C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C90(H90A,H90B,
 H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C104(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.30731(9) 0.06292(11) 0.61952(4) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.70102(9) 0.51341(10) 0.77771(5) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.41709(9) 0.18275(9) 0.71095(5) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.39890(9) 0.22693(10) 0.81342(5) 0.0283(3) Uani 1 1 d . . . . .
N3 N 0.54287(9) 0.33355(9) 0.76161(5) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.42193(11) 0.12682(12) 0.64424(6) 0.0281(4) Uani 1 1 d . . . . .
C2 C 0.46397(12) 0.11180(12) 0.60919(6) 0.0305(4) Uani 1 1 d . . . . .
H2 H 0.438553 0.086507 0.588014 0.037 Uiso 1 1 calc R U . . .
C3 C 0.54215(12) 0.13300(12) 0.60455(6) 0.0306(4) Uani 1 1 d . . . . .
C4 C 0.57799(11) 0.16970(12) 0.63755(6) 0.0323(4) Uani 1 1 d . . . . .
H4 H 0.630537 0.183909 0.635611 0.039 Uiso 1 1 calc R U . . .
C5 C 0.53907(11) 0.18569(11) 0.67268(6) 0.0282(4) Uani 1 1 d . . . . .
H5 H 0.565488 0.209238 0.694062 0.034 Uiso 1 1 calc R U . . .
C6 C 0.45985(11) 0.16650(11) 0.67618(6) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.58826(13) 0.11889(14) 0.56606(7) 0.0381(5) Uani 1 1 d . . . . .
C8 C 0.66658(15) 0.07892(19) 0.57582(8) 0.0559(7) Uani 1 1 d . . . . .
H8A H 0.656958 0.029506 0.588875 0.084 Uiso 1 1 calc R U . . .
H8B H 0.696926 0.112145 0.593318 0.084 Uiso 1 1 calc R U . . .
H8C H 0.694961 0.070029 0.551395 0.084 Uiso 1 1 calc R U . . .
C9 C 0.54403(17) 0.0672(2) 0.53609(8) 0.0666(9) Uani 1 1 d . . . . .
H9A H 0.575742 0.059185 0.512682 0.100 Uiso 1 1 calc R U . . .
H9B H 0.495846 0.092501 0.528444 0.100 Uiso 1 1 calc R U . . .
H9C H 0.532660 0.017297 0.548272 0.100 Uiso 1 1 calc R U . . .
C10 C 0.60447(19) 0.1991(2) 0.54618(9) 0.0631(8) Uani 1 1 d . . . . .
H10A H 0.633006 0.232005 0.564606 0.095 Uiso 1 1 calc R U . . .
H10B H 0.555598 0.223826 0.539243 0.095 Uiso 1 1 calc R U . . .
H10C H 0.634922 0.191370 0.522313 0.095 Uiso 1 1 calc R U . . .
C11 C 0.34173(12) 0.09426(13) 0.64801(6) 0.0319(4) Uani 1 1 d . . . . .
C12 C 0.30890(11) 0.09766(12) 0.68852(6) 0.0282(4) Uani 1 1 d . . . . .
C13 C 0.34875(11) 0.14085(11) 0.71753(6) 0.0264(4) Uani 1 1 d . . . . .
C14 C 0.32478(11) 0.14479(11) 0.75787(6) 0.0271(4) Uani 1 1 d . . . . .
C15 C 0.25630(12) 0.10538(12) 0.76878(6) 0.0312(4) Uani 1 1 d . . . . .
H15 H 0.239326 0.107057 0.795290 0.037 Uiso 1 1 calc R U . . .
C16 C 0.21295(12) 0.06328(12) 0.74001(6) 0.0333(4) Uani 1 1 d . . . . .
C17 C 0.24009(11) 0.05950(12) 0.70057(6) 0.0317(4) Uani 1 1 d . . . . .
H17 H 0.211616 0.030746 0.681698 0.038 Uiso 1 1 calc R U . . .
C18 C 0.13764(14) 0.01990(15) 0.75162(7) 0.0451(6) Uani 1 1 d . . . . .
C19 C 0.1492(3) -0.0672(2) 0.74513(15) 0.1043(16) Uani 1 1 d . . . . .
H19A H 0.191233 -0.085591 0.761988 0.156 Uiso 1 1 calc R U . . .
H19B H 0.161819 -0.076753 0.717470 0.156 Uiso 1 1 calc R U . . .
H19C H 0.101748 -0.094638 0.751793 0.156 Uiso 1 1 calc R U . . .
C20 C 0.0703(2) 0.0480(4) 0.72587(15) 0.136(2) Uani 1 1 d . . . . .
H20A H 0.022284 0.025389 0.735399 0.205 Uiso 1 1 calc R U . . .
H20B H 0.078718 0.032293 0.698517 0.205 Uiso 1 1 calc R U . . .
H20C H 0.067035 0.104339 0.727290 0.205 Uiso 1 1 calc R U . . .
C21 C 0.1142(2) 0.0327(3) 0.79499(12) 0.1034(17) Uani 1 1 d . . . . .
H21A H 0.064568 0.007829 0.799817 0.155 Uiso 1 1 calc R U . . .
H21B H 0.109841 0.088117 0.800173 0.155 Uiso 1 1 calc R U . . .
H21C H 0.153306 0.010388 0.812461 0.155 Uiso 1 1 calc R U . . .
C22 C 0.38482(11) 0.19097(11) 0.77698(6) 0.0274(4) Uani 1 1 d . . . . .
C23 C 0.43791(11) 0.21704(11) 0.74816(6) 0.0256(4) Uani 1 1 d . . . . .
C24 C 0.48289(11) 0.27711(11) 0.76694(6) 0.0258(4) Uani 1 1 d . . . . .
C25 C 0.46050(11) 0.27868(11) 0.80702(6) 0.0270(4) Uani 1 1 d . . . . .
C26 C 0.50817(11) 0.33352(11) 0.82904(6) 0.0284(4) Uani 1 1 d . . . . .
C27 C 0.55705(11) 0.36592(11) 0.79938(6) 0.0275(4) Uani 1 1 d . . . . .
C28 C 0.35749(11) 0.21432(14) 0.84958(6) 0.0345(5) Uani 1 1 d . . . . .
C29 C 0.33780(13) 0.13792(16) 0.86078(7) 0.0445(6) Uani 1 1 d . . . . .
H29 H 0.352420 0.095182 0.845060 0.053 Uiso 1 1 calc R U . . .
C30 C 0.29554(17) 0.1271(2) 0.89620(9) 0.0682(10) Uani 1 1 d . . . . .
H30 H 0.280912 0.076530 0.903804 0.082 Uiso 1 1 calc R U . . .
C31 C 0.27533(19) 0.1896(3) 0.91987(9) 0.0833(13) Uani 1 1 d . . . . .
H31 H 0.247706 0.181280 0.943523 0.100 Uiso 1 1 calc R U . . .
C32 C 0.29587(17) 0.2647(3) 0.90870(9) 0.0789(12) Uani 1 1 d . . . . .
H32 H 0.282497 0.306878 0.925115 0.095 Uiso 1 1 calc R U . . .
C33 C 0.33607(14) 0.27845(18) 0.87343(8) 0.0497(6) Uani 1 1 d . . . . .
H33 H 0.348655 0.329468 0.865697 0.060 Uiso 1 1 calc R U . . .
C34 C 0.51242(12) 0.36424(12) 0.86761(6) 0.0308(4) Uani 1 1 d . . . . .
H34 H 0.481080 0.343148 0.887708 0.037 Uiso 1 1 calc R U . . .
C35 C 0.56350(12) 0.42690(12) 0.87677(6) 0.0325(4) Uani 1 1 d . . . . .
C36 C 0.61110(12) 0.45666(12) 0.84638(7) 0.0333(4) Uani 1 1 d . . . . .
H36 H 0.645855 0.497213 0.852417 0.040 Uiso 1 1 calc R U . . .
C37 C 0.60819(11) 0.42753(12) 0.80730(6) 0.0302(4) Uani 1 1 d . . . . .
C38 C 0.65006(11) 0.46259(12) 0.77327(7) 0.0322(4) Uani 1 1 d . . . . .
C39 C 0.62243(11) 0.43707(12) 0.73328(6) 0.0313(4) Uani 1 1 d . . . . .
C40 C 0.56633(11) 0.37638(11) 0.72795(6) 0.0273(4) Uani 1 1 d . . . . .
C41 C 0.53352(12) 0.36455(12) 0.68992(6) 0.0316(4) Uani 1 1 d . . . . .
H41 H 0.493982 0.327433 0.686368 0.038 Uiso 1 1 calc R U . . .
C42 C 0.55962(14) 0.40781(13) 0.65754(7) 0.0389(5) Uani 1 1 d . . . . .
H42 H 0.537519 0.398532 0.632355 0.047 Uiso 1 1 calc R U . . .
C43 C 0.61834(15) 0.46533(14) 0.66127(7) 0.0438(5) Uani 1 1 d . . . . .
C44 C 0.64710(13) 0.47943(13) 0.69958(7) 0.0393(5) Uani 1 1 d . . . . .
H44 H 0.684450 0.518777 0.703079 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6490(3) 0.5128(2) 0.62569(9) 0.0801(10) Uani 1 1 d . U . . .
C46 C 0.7405(3) 0.5040(3) 0.62470(13) 0.1163(19) Uani 1 1 d . . . . .
H46A H 0.762670 0.524745 0.649111 0.174 Uiso 1 1 calc R U . . .
H46B H 0.760935 0.532565 0.602153 0.174 Uiso 1 1 calc R U . . .
H46C H 0.754083 0.449433 0.622238 0.174 Uiso 1 1 calc R U . . .
C47 C 0.6209(3) 0.4831(3) 0.58684(11) 0.1188(14) Uani 1 1 d . U . . .
H47A H 0.631154 0.427679 0.585062 0.178 Uiso 1 1 calc R U . . .
H47B H 0.647563 0.509941 0.565530 0.178 Uiso 1 1 calc R U . . .
H47C H 0.565417 0.492198 0.584466 0.178 Uiso 1 1 calc R U . . .
C48 C 0.6402(4) 0.5997(3) 0.63322(15) 0.125(2) Uani 1 1 d . . . . .
H48A H 0.585449 0.612893 0.634185 0.187 Uiso 1 1 calc R U . . .
H48B H 0.664756 0.628470 0.611905 0.187 Uiso 1 1 calc R U . . .
H48C H 0.664698 0.612991 0.658367 0.187 Uiso 1 1 calc R U . . .
C49 C 0.55952(14) 0.46632(14) 0.91812(7) 0.0387(5) Uani 1 1 d . . . . .
C50 C 0.54423(19) 0.40617(17) 0.95140(7) 0.0548(7) Uani 1 1 d . . . . .
H50A H 0.584572 0.366754 0.951087 0.082 Uiso 1 1 calc R U . . .
H50B H 0.494104 0.381761 0.946990 0.082 Uiso 1 1 calc R U . . .
H50C H 0.544413 0.432247 0.977001 0.082 Uiso 1 1 calc R U . . .
C51 C 0.63561(17) 0.50921(17) 0.92860(8) 0.0545(7) Uani 1 1 d . . . . .
H51A H 0.632271 0.530067 0.955362 0.082 Uiso 1 1 calc R U . . .
H51B H 0.643610 0.551467 0.909922 0.082 Uiso 1 1 calc R U . . .
H51C H 0.678800 0.473093 0.927125 0.082 Uiso 1 1 calc R U . . .
C52 C 0.49150(18) 0.52575(17) 0.91692(9) 0.0572(7) Uani 1 1 d . . . . .
H52A H 0.485808 0.549531 0.942917 0.086 Uiso 1 1 calc R U . . .
H52B H 0.443780 0.499064 0.909733 0.086 Uiso 1 1 calc R U . . .
H52C H 0.502435 0.565736 0.897359 0.086 Uiso 1 1 calc R U . . .
O3 O 1.12587(12) 0.43019(10) 0.51938(5) 0.0538(5) Uani 1 1 d . . . . .
O4 O 0.68870(11) 0.88771(10) 0.63228(4) 0.0453(4) Uani 1 1 d . . . . .
N4 N 0.93303(9) 0.56606(9) 0.69801(5) 0.0247(3) Uani 1 1 d . . . . .
N5 N 0.99548(10) 0.56135(10) 0.59768(5) 0.0288(3) Uani 1 1 d . . . . .
N6 N 0.84277(9) 0.70255(9) 0.63344(4) 0.0236(3) Uani 1 1 d . . . . .
C53 C 0.97463(11) 0.54380(11) 0.66456(6) 0.0268(4) Uani 1 1 d . . . . .
C54 C 1.02338(12) 0.47951(12) 0.65159(6) 0.0299(4) Uani 1 1 d . . . . .
C55 C 1.03429(12) 0.49432(12) 0.61048(6) 0.0301(4) Uani 1 1 d . . . . .
C56 C 1.08207(13) 0.44814(12) 0.58631(6) 0.0350(5) Uani 1 1 d . . . . .
C57 C 1.11821(14) 0.38349(13) 0.60449(7) 0.0391(5) Uani 1 1 d . . . . .
H57 H 1.149898 0.351051 0.588986 0.047 Uiso 1 1 calc R U . . .
C58 C 1.10843(14) 0.36582(13) 0.64522(7) 0.0374(5) Uani 1 1 d . . . . .
C59 C 1.06029(13) 0.41436(12) 0.66866(6) 0.0328(4) Uani 1 1 d . . . . .
H59 H 1.052995 0.402968 0.695727 0.039 Uiso 1 1 calc R U . . .
C60 C 1.15067(16) 0.29429(14) 0.66349(7) 0.0454(6) Uani 1 1 d . . . . .
C61 C 1.23820(18) 0.2982(2) 0.65326(10) 0.0667(9) Uani 1 1 d . . . . .
H61A H 1.244525 0.295628 0.624628 0.100 Uiso 1 1 calc R U . . .
H61B H 1.265047 0.254722 0.665603 0.100 Uiso 1 1 calc R U . . .
H61C H 1.259842 0.346678 0.663135 0.100 Uiso 1 1 calc R U . . .
C62 C 1.1148(2) 0.21909(16) 0.64554(9) 0.0654(8) Uani 1 1 d . . . . .
H62A H 1.060732 0.215294 0.653164 0.098 Uiso 1 1 calc R U . . .
H62B H 1.142937 0.174076 0.655461 0.098 Uiso 1 1 calc R U . . .
H62C H 1.118475 0.220891 0.616760 0.098 Uiso 1 1 calc R U . . .
C63 C 1.1423(2) 0.29012(17) 0.70903(8) 0.0608(8) Uani 1 1 d . . . . .
H63A H 1.163778 0.336940 0.720920 0.091 Uiso 1 1 calc R U . . .
H63B H 1.170146 0.245008 0.719048 0.091 Uiso 1 1 calc R U . . .
H63C H 1.087826 0.285774 0.715817 0.091 Uiso 1 1 calc R U . . .
C64 C 1.09287(14) 0.47153(13) 0.54423(6) 0.0383(5) Uani 1 1 d . . . . .
C65 C 1.06505(13) 0.55239(12) 0.53483(6) 0.0324(4) Uani 1 1 d . . . . .
C66 C 1.02176(12) 0.59757(12) 0.56239(6) 0.0282(4) Uani 1 1 d . . . . .
C67 C 1.00921(11) 0.67708(12) 0.55456(6) 0.0295(4) Uani 1 1 d . . . . .
H67 H 0.982536 0.708067 0.573036 0.035 Uiso 1 1 calc R U . . .
C68 C 1.03637(13) 0.70968(12) 0.51945(7) 0.0348(5) Uani 1 1 d . . . . .
H68 H 1.027024 0.762734 0.514553 0.042 Uiso 1 1 calc R U . . .
C69 C 1.07774(13) 0.66579(13) 0.49065(7) 0.0367(5) Uani 1 1 d . . . . .
C70 C 1.09103(13) 0.58787(13) 0.49940(6) 0.0360(5) Uani 1 1 d . . . . .
H70 H 1.118458 0.557469 0.480966 0.043 Uiso 1 1 calc R U . . .
C71 C 1.10947(16) 0.70625(16) 0.45304(8) 0.0505(6) Uani 1 1 d . U . . .
C72 C 1.1721(3) 0.7645(3) 0.46571(13) 0.1177(19) Uani 1 1 d . . . . .
H72A H 1.153327 0.795502 0.487767 0.176 Uiso 1 1 calc R U . . .
H72B H 1.184298 0.798391 0.443506 0.176 Uiso 1 1 calc R U . . .
H72C H 1.218532 0.736572 0.473872 0.176 Uiso 1 1 calc R U . . .
C73 C 1.1382(3) 0.6477(2) 0.42277(11) 0.1037(12) Uani 1 1 d . U . . .
H73A H 1.181738 0.619018 0.433881 0.156 Uiso 1 1 calc R U . . .
H73B H 1.154690 0.674896 0.398957 0.156 Uiso 1 1 calc R U . . .
H73C H 1.096647 0.611852 0.416078 0.156 Uiso 1 1 calc R U . . .
C74 C 1.0447(2) 0.7526(3) 0.43250(11) 0.0870(12) Uani 1 1 d . . . . .
H74A H 1.004730 0.717159 0.423161 0.130 Uiso 1 1 calc R U . . .
H74B H 1.066010 0.780860 0.410078 0.130 Uiso 1 1 calc R U . . .
H74C H 1.022460 0.789144 0.451244 0.130 Uiso 1 1 calc R U . . .
C75 C 0.95519(11) 0.59068(11) 0.63169(6) 0.0264(4) Uani 1 1 d . . . . .
C76 C 0.89383(10) 0.64071(11) 0.64455(5) 0.0234(4) Uani 1 1 d . . . . .
C77 C 0.88390(10) 0.62647(11) 0.68570(5) 0.0235(4) Uani 1 1 d . . . . .
C78 C 0.94188(11) 0.53522(10) 0.73755(5) 0.0239(4) Uani 1 1 d . . . . .
C79 C 1.01606(11) 0.51323(11) 0.75119(6) 0.0284(4) Uani 1 1 d . . . . .
H79 H 1.059929 0.520531 0.735114 0.034 Uiso 1 1 calc R U . . .
C80 C 1.02349(13) 0.48002(12) 0.78942(6) 0.0341(4) Uani 1 1 d . . . . .
H80 H 1.072433 0.463352 0.798538 0.041 Uiso 1 1 calc R U . . .
C81 C 0.95875(14) 0.47176(13) 0.81374(6) 0.0369(5) Uani 1 1 d . . . . .
H81 H 0.964248 0.450265 0.839315 0.044 Uiso 1 1 calc R U . . .
C82 C 0.88565(13) 0.49542(12) 0.80011(6) 0.0327(4) Uani 1 1 d . . . . .
H82 H 0.842232 0.490712 0.816743 0.039 Uiso 1 1 calc R U . . .
C83 C 0.87685(11) 0.52614(11) 0.76175(6) 0.0269(4) Uani 1 1 d . . . . .
H83 H 0.827409 0.540580 0.752333 0.032 Uiso 1 1 calc R U . . .
C84 C 0.82871(10) 0.68182(10) 0.70191(5) 0.0233(4) Uani 1 1 d . . . . .
C85 C 0.80617(10) 0.72726(11) 0.66819(5) 0.0230(4) Uani 1 1 d . . . . .
C86 C 0.79244(11) 0.69744(11) 0.73847(5) 0.0252(4) Uani 1 1 d . . . . .
H86 H 0.805943 0.667995 0.761036 0.030 Uiso 1 1 calc R U . . .
C87 C 0.73560(11) 0.75721(11) 0.74172(6) 0.0263(4) Uani 1 1 d . . . . .
C88 C 0.71677(11) 0.80189(11) 0.70773(6) 0.0271(4) Uani 1 1 d . . . . .
H88 H 0.680559 0.842546 0.710054 0.033 Uiso 1 1 calc R U . . .
C89 C 0.75092(11) 0.78715(11) 0.67025(5) 0.0246(4) Uani 1 1 d . . . . .
C90 C 0.74940(18) 0.7612(2) 0.81717(7) 0.0685(10) Uani 1 1 d . . . . .
H90A H 0.766156 0.707535 0.819832 0.103 Uiso 1 1 calc R U . . .
H90B H 0.723841 0.777543 0.841417 0.103 Uiso 1 1 calc R U . . .
H90C H 0.794166 0.794163 0.812456 0.103 Uiso 1 1 calc R U . . .
C91 C 0.69189(12) 0.76825(13) 0.78166(6) 0.0327(4) Uani 1 1 d . . . . .
C92 C 0.6293(2) 0.70504(19) 0.78456(11) 0.0718(10) Uani 1 1 d . . . . .
H92A H 0.592045 0.711535 0.763057 0.108 Uiso 1 1 calc R U . . .
H92B H 0.602943 0.709449 0.809877 0.108 Uiso 1 1 calc R U . . .
H92C H 0.653385 0.654130 0.782565 0.108 Uiso 1 1 calc R U . . .
C93 C 0.65339(16) 0.84913(15) 0.78471(7) 0.0482(6) Uani 1 1 d . . . . .
H93A H 0.692371 0.889247 0.781112 0.072 Uiso 1 1 calc R U . . .
H93B H 0.629846 0.854864 0.810696 0.072 Uiso 1 1 calc R U . . .
H93C H 0.613736 0.854124 0.764246 0.072 Uiso 1 1 calc R U . . .
C94 C 0.73128(12) 0.82928(12) 0.63312(6) 0.0294(4) Uani 1 1 d . . . . .
C95 C 0.76295(11) 0.79386(11) 0.59599(5) 0.0258(4) Uani 1 1 d . . . . .
C96 C 0.81340(11) 0.72849(11) 0.59631(5) 0.0238(4) Uani 1 1 d . . . . .
C97 C 0.82955(11) 0.69023(12) 0.56027(6) 0.0283(4) Uani 1 1 d . . . . .
H97 H 0.858004 0.643541 0.560441 0.034 Uiso 1 1 calc R U . . .
C98 C 0.80347(12) 0.72141(13) 0.52433(6) 0.0328(4) Uani 1 1 d . . . . .
H98 H 0.815611 0.695621 0.500506 0.039 Uiso 1 1 calc R U . . .
C99 C 0.75894(12) 0.79122(13) 0.52263(6) 0.0319(4) Uani 1 1 d . . . . .
C100 C 0.73788(12) 0.82463(12) 0.55874(6) 0.0298(4) Uani 1 1 d . . . . .
H100 H 0.706002 0.869036 0.558507 0.036 Uiso 1 1 calc R U . . .
C101 C 0.73606(14) 0.82693(15) 0.48180(6) 0.0405(5) Uani 1 1 d . . . . .
C102 C 0.81046(18) 0.8437(2) 0.45802(8) 0.0648(9) Uani 1 1 d . . . . .
H10D H 0.842559 0.880504 0.472550 0.097 Uiso 1 1 calc R U . . .
H10E H 0.796610 0.865454 0.432309 0.097 Uiso 1 1 calc R U . . .
H10F H 0.839044 0.795600 0.454221 0.097 Uiso 1 1 calc R U . . .
C103 C 0.6840(2) 0.76904(19) 0.45891(8) 0.0662(9) Uani 1 1 d . . . . .
H10G H 0.712368 0.721042 0.454483 0.099 Uiso 1 1 calc R U . . .
H10H H 0.669100 0.791477 0.433507 0.099 Uiso 1 1 calc R U . . .
H10I H 0.637837 0.758174 0.474340 0.099 Uiso 1 1 calc R U . . .
C104 C 0.69146(17) 0.90409(16) 0.48668(7) 0.0499(6) Uani 1 1 d . . . . .
H10J H 0.643594 0.894592 0.500961 0.075 Uiso 1 1 calc R U . . .
H10K H 0.679489 0.925499 0.460651 0.075 Uiso 1 1 calc R U . . .
H10L H 0.723230 0.940769 0.501507 0.075 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
O1 C11 1.233(3) . ?
O2 C38 1.233(2) . ?
N1 C6 1.398(2) . ?
N1 C13 1.384(2) . ?
N1 C23 1.412(2) . ?
N2 C22 1.377(3) . ?
N2 C25 1.387(2) . ?
N2 C28 1.414(3) . ?
N3 C24 1.414(2) . ?
N3 C27 1.391(3) . ?
N3 C40 1.396(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.412(3) . ?
C1 C11 1.481(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 C4 1.400(3) . ?
C3 C7 1.525(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C7 C8 1.531(3) . ?
C7 C9 1.525(3) . ?
C7 C10 1.541(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.463(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.401(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.395(3) . ?
C14 C22 1.435(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(3) . ?
C16 C17 1.395(3) . ?
C16 C18 1.532(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.509(5) . ?
C18 C20 1.505(5) . ?
C18 C21 1.515(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.394(3) . ?
C23 C24 1.419(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.435(3) . ?
C26 C27 1.407(3) . ?
C26 C34 1.387(3) . ?
C27 C37 1.387(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.398(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.397(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.408(3) . ?
C35 C36 1.395(3) . ?
C35 C49 1.532(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(3) . ?
C37 C38 1.468(3) . ?
C38 C39 1.474(3) . ?
C39 C40 1.417(3) . ?
C39 C44 1.399(3) . ?
C40 C41 1.395(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.404(3) . ?
C43 C44 1.383(4) . ?
C43 C45 1.527(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.568(6) . ?
C45 C47 1.465(5) . ?
C45 C48 1.505(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.530(3) . ?
C49 C51 1.526(3) . ?
C49 C52 1.538(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O3 C64 1.224(3) . ?
O4 C94 1.230(2) . ?
N4 C53 1.376(2) . ?
N4 C77 1.385(2) . ?
N4 C78 1.423(2) . ?
N5 C55 1.383(2) . ?
N5 C66 1.401(2) . ?
N5 C75 1.418(2) . ?
N6 C76 1.412(2) . ?
N6 C85 1.382(2) . ?
N6 C96 1.401(2) . ?
C53 C54 1.440(3) . ?
C53 C75 1.391(3) . ?
C54 C55 1.404(3) . ?
C54 C59 1.393(3) . ?
C55 C56 1.390(3) . ?
C56 C57 1.396(3) . ?
C56 C64 1.468(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.399(3) . ?
C58 C59 1.403(3) . ?
C58 C60 1.536(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.533(4) . ?
C60 C62 1.536(4) . ?
C60 C63 1.524(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.486(3) . ?
C65 C66 1.408(3) . ?
C65 C70 1.398(3) . ?
C66 C67 1.393(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.375(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.407(3) . ?
C69 C70 1.375(3) . ?
C69 C71 1.529(3) . ?
C70 H70 0.9300 . ?
C71 C72 1.514(5) . ?
C71 C73 1.500(4) . ?
C71 C74 1.515(4) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.416(3) . ?
C76 C77 1.401(2) . ?
C77 C84 1.437(2) . ?
C78 C79 1.391(3) . ?
C78 C83 1.382(3) . ?
C79 H79 0.9300 . ?
C79 C80 1.396(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.379(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.383(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.386(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.413(3) . ?
C84 C86 1.393(3) . ?
C85 C89 1.389(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.408(3) . ?
C87 C88 1.398(3) . ?
C87 C91 1.538(3) . ?
C88 H88 0.9300 . ?
C88 C89 1.402(3) . ?
C89 C94 1.464(3) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C90 C91 1.535(3) . ?
C91 C92 1.517(4) . ?
C91 C93 1.527(3) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C95 1.479(3) . ?
C95 C96 1.405(3) . ?
C95 C100 1.409(3) . ?
C96 C97 1.393(3) . ?
C97 H97 0.9300 . ?
C97 C98 1.379(3) . ?
C98 H98 0.9300 . ?
C98 C99 1.409(3) . ?
C99 C100 1.378(3) . ?
C99 C101 1.536(3) . ?
C100 H100 0.9300 . ?
C101 C102 1.525(4) . ?
C101 C103 1.525(4) . ?
C101 C104 1.525(3) . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 H10G 0.9600 . ?
C103 H10H 0.9600 . ?
C103 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C23 132.64(15) . . ?
C13 N1 C6 118.20(16) . . ?
C13 N1 C23 106.33(15) . . ?
C22 N2 C25 105.93(16) . . ?
C22 N2 C28 126.57(17) . . ?
C25 N2 C28 127.49(17) . . ?
C27 N3 C24 106.09(15) . . ?
C27 N3 C40 117.96(16) . . ?
C40 N3 C24 131.69(17) . . ?
C2 C1 C6 118.76(18) . . ?
C2 C1 C11 118.76(18) . . ?
C6 C1 C11 122.23(18) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.86(18) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 C4 116.27(18) . . ?
C2 C3 C7 123.47(18) . . ?
C4 C3 C7 120.26(18) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 122.99(18) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.81(18) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C1 118.58(16) . . ?
C5 C6 N1 122.17(17) . . ?
C5 C6 C1 119.21(18) . . ?
C3 C7 C8 110.16(19) . . ?
C3 C7 C10 108.4(2) . . ?
C8 C7 C10 109.0(2) . . ?
C9 C7 C3 112.60(19) . . ?
C9 C7 C8 108.0(2) . . ?
C9 C7 C10 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C1 122.12(19) . . ?
O1 C11 C12 122.84(18) . . ?
C12 C11 C1 114.93(17) . . ?
C13 C12 C11 118.25(17) . . ?
C13 C12 C17 116.96(19) . . ?
C17 C12 C11 124.79(18) . . ?
N1 C13 C12 124.85(18) . . ?
N1 C13 C14 112.09(16) . . ?
C12 C13 C14 123.03(17) . . ?
C13 C14 C22 103.78(16) . . ?
C15 C14 C13 118.25(18) . . ?
C15 C14 C22 137.95(19) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.37(19) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C18 120.84(19) . . ?
C17 C16 C15 119.28(18) . . ?
C17 C16 C18 119.86(19) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.05(18) . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C16 109.1(2) . . ?
C19 C18 C21 108.2(3) . . ?
C20 C18 C16 109.9(2) . . ?
C20 C18 C19 109.2(4) . . ?
C20 C18 C21 106.9(3) . . ?
C21 C18 C16 113.4(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C14 138.82(18) . . ?
N2 C22 C23 110.71(16) . . ?
C23 C22 C14 109.45(17) . . ?
N1 C23 C24 144.61(18) . . ?
C22 C23 N1 108.12(16) . . ?
C22 C23 C24 106.08(17) . . ?
N3 C24 C23 145.29(18) . . ?
C25 C24 N3 108.06(16) . . ?
C25 C24 C23 106.59(16) . . ?
N2 C25 C24 110.34(16) . . ?
N2 C25 C26 139.51(18) . . ?
C24 C25 C26 110.16(17) . . ?
C27 C26 C25 103.42(17) . . ?
C34 C26 C25 138.02(19) . . ?
C34 C26 C27 118.26(18) . . ?
N3 C27 C26 112.20(16) . . ?
C37 C27 N3 125.16(18) . . ?
C37 C27 C26 122.43(19) . . ?
C29 C28 N2 119.4(2) . . ?
C29 C28 C33 120.7(2) . . ?
C33 C28 N2 119.8(2) . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.4(3) . . ?
C30 C29 H29 120.8 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 120.6 . . ?
C32 C33 C28 118.9(3) . . ?
C32 C33 H33 120.6 . . ?
C26 C34 H34 119.5 . . ?
C26 C34 C35 120.93(19) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C49 119.65(19) . . ?
C36 C35 C34 118.62(19) . . ?
C36 C35 C49 121.41(18) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.03(19) . . ?
C37 C36 H36 119.0 . . ?
C27 C37 C36 117.71(19) . . ?
C27 C37 C38 117.90(19) . . ?
C36 C37 C38 124.13(18) . . ?
O2 C38 C37 122.5(2) . . ?
O2 C38 C39 122.4(2) . . ?
C37 C38 C39 114.98(17) . . ?
C40 C39 C38 122.62(18) . . ?
C44 C39 C38 118.41(19) . . ?
C44 C39 C40 118.7(2) . . ?
N3 C40 C39 118.39(18) . . ?
C41 C40 N3 122.49(17) . . ?
C41 C40 C39 119.02(18) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.4(2) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C45 123.1(2) . . ?
C44 C43 C42 116.8(2) . . ?
C44 C43 C45 120.1(2) . . ?
C39 C44 H44 118.6 . . ?
C43 C44 C39 122.8(2) . . ?
C43 C44 H44 118.6 . . ?
C43 C45 C46 108.1(3) . . ?
C47 C45 C43 113.0(3) . . ?
C47 C45 C46 105.6(4) . . ?
C47 C45 C48 116.9(4) . . ?
C48 C45 C43 110.8(3) . . ?
C48 C45 C46 101.4(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C49 C52 107.54(19) . . ?
C50 C49 C35 111.46(19) . . ?
C50 C49 C52 109.0(2) . . ?
C51 C49 C35 111.8(2) . . ?
C51 C49 C50 107.6(2) . . ?
C51 C49 C52 109.4(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 N4 C77 106.14(15) . . ?
C53 N4 C78 126.44(16) . . ?
C77 N4 C78 127.36(15) . . ?
C55 N5 C66 117.73(16) . . ?
C55 N5 C75 106.08(15) . . ?
C66 N5 C75 132.27(16) . . ?
C85 N6 C76 106.71(14) . . ?
C85 N6 C96 118.77(15) . . ?
C96 N6 C76 132.94(15) . . ?
N4 C53 C54 138.73(17) . . ?
N4 C53 C75 110.89(16) . . ?
C75 C53 C54 109.53(16) . . ?
C55 C54 C53 103.63(16) . . ?
C59 C54 C53 137.81(18) . . ?
C59 C54 C55 118.52(18) . . ?
N5 C55 C54 112.44(17) . . ?
N5 C55 C56 124.57(18) . . ?
C56 C55 C54 122.92(18) . . ?
C55 C56 C57 116.89(19) . . ?
C55 C56 C64 118.41(18) . . ?
C57 C56 C64 124.68(19) . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.27(19) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C59 119.03(19) . . ?
C57 C58 C60 119.66(19) . . ?
C59 C58 C60 121.31(19) . . ?
C54 C59 C58 120.34(19) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C58 C60 C62 108.7(2) . . ?
C61 C60 C58 109.4(2) . . ?
C61 C60 C62 109.6(2) . . ?
C63 C60 C58 112.56(19) . . ?
C63 C60 C61 108.6(2) . . ?
C63 C60 C62 108.0(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 C64 C56 123.31(19) . . ?
O3 C64 C65 122.41(19) . . ?
C56 C64 C65 114.17(17) . . ?
C66 C65 C64 122.36(18) . . ?
C70 C65 C64 118.29(18) . . ?
C70 C65 C66 118.88(18) . . ?
N5 C66 C65 118.48(17) . . ?
C67 C66 N5 122.24(17) . . ?
C67 C66 C65 119.23(18) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.83(18) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 118.8 . . ?
C67 C68 C69 122.49(19) . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C71 120.0(2) . . ?
C70 C69 C68 116.71(19) . . ?
C70 C69 C71 123.2(2) . . ?
C65 C70 H70 118.6 . . ?
C69 C70 C65 122.78(19) . . ?
C69 C70 H70 118.6 . . ?
C72 C71 C69 108.6(2) . . ?
C72 C71 C74 107.2(3) . . ?
C73 C71 C69 111.7(2) . . ?
C73 C71 C72 112.8(3) . . ?
C73 C71 C74 106.4(3) . . ?
C74 C71 C69 110.0(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C53 C75 N5 108.15(16) . . ?
C53 C75 C76 106.22(16) . . ?
C76 C75 N5 144.54(17) . . ?
N6 C76 C75 145.36(17) . . ?
C77 C76 N6 107.85(15) . . ?
C77 C76 C75 106.57(16) . . ?
N4 C77 C76 109.91(15) . . ?
N4 C77 C84 140.34(17) . . ?
C76 C77 C84 109.66(16) . . ?
C79 C78 N4 119.42(17) . . ?
C83 C78 N4 119.89(17) . . ?
C83 C78 C79 120.68(17) . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.86(18) . . ?
C80 C79 H79 120.6 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.5(2) . . ?
C81 C80 H80 119.8 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.01(19) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 119.9 . . ?
C81 C82 C83 120.26(19) . . ?
C83 C82 H82 119.9 . . ?
C78 C83 C82 119.69(19) . . ?
C78 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C77 103.62(15) . . ?
C86 C84 C77 138.32(17) . . ?
C86 C84 C85 117.95(16) . . ?
N6 C85 C84 112.08(16) . . ?
N6 C85 C89 124.98(17) . . ?
C89 C85 C84 122.88(16) . . ?
C84 C86 H86 119.5 . . ?
C84 C86 C87 120.91(17) . . ?
C87 C86 H86 119.5 . . ?
C86 C87 C91 119.42(17) . . ?
C88 C87 C86 118.97(17) . . ?
C88 C87 C91 121.48(17) . . ?
C87 C88 H88 119.1 . . ?
C87 C88 C89 121.87(17) . . ?
C89 C88 H88 119.1 . . ?
C85 C89 C88 117.38(17) . . ?
C85 C89 C94 117.94(16) . . ?
C88 C89 C94 124.66(17) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
C90 C91 C87 110.17(17) . . ?
C92 C91 C87 108.21(19) . . ?
C92 C91 C90 110.0(3) . . ?
C92 C91 C93 109.3(2) . . ?
C93 C91 C87 112.19(17) . . ?
C93 C91 C90 107.0(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O4 C94 C89 123.07(17) . . ?
O4 C94 C95 121.86(18) . . ?
C89 C94 C95 114.99(16) . . ?
C96 C95 C94 122.83(17) . . ?
C96 C95 C100 118.84(17) . . ?
C100 C95 C94 118.24(17) . . ?
N6 C96 C95 118.08(16) . . ?
C97 C96 N6 122.72(16) . . ?
C97 C96 C95 119.14(17) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 C96 120.16(18) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 H98 119.0 . . ?
C97 C98 C99 121.95(18) . . ?
C99 C98 H98 119.0 . . ?
C98 C99 C101 120.13(17) . . ?
C100 C99 C98 117.06(18) . . ?
C100 C99 C101 122.80(18) . . ?
C95 C100 H100 118.8 . . ?
C99 C100 C95 122.30(18) . . ?
C99 C100 H100 118.8 . . ?
C102 C101 C99 108.97(19) . . ?
C102 C101 C103 110.1(2) . . ?
C102 C101 C104 108.1(2) . . ?
C103 C101 C99 109.3(2) . . ?
C104 C101 C99 111.71(17) . . ?
C104 C101 C103 108.6(2) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 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
O1 C11 C12 C13 -173.8(2) . . . . ?
O1 C11 C12 C17 7.0(3) . . . . ?
O2 C38 C39 C40 177.25(19) . . . . ?
O2 C38 C39 C44 -8.9(3) . . . . ?
N1 C13 C14 C15 179.70(17) . . . . ?
N1 C13 C14 C22 -1.6(2) . . . . ?
N1 C23 C24 N3 -12.8(5) . . . . ?
N1 C23 C24 C25 170.7(3) . . . . ?
N2 C22 C23 N1 -175.77(15) . . . . ?
N2 C22 C23 C24 -5.0(2) . . . . ?
N2 C25 C26 C27 -177.5(2) . . . . ?
N2 C25 C26 C34 -4.4(4) . . . . ?
N2 C28 C29 C30 -178.7(2) . . . . ?
N2 C28 C33 C32 -179.8(2) . . . . ?
N3 C24 C25 N2 177.06(15) . . . . ?
N3 C24 C25 C26 -2.8(2) . . . . ?
N3 C27 C37 C36 175.33(18) . . . . ?
N3 C27 C37 C38 1.0(3) . . . . ?
N3 C40 C41 C42 -179.15(18) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C2 C3 C7 -178.4(2) . . . . ?
C1 C11 C12 C13 9.9(3) . . . . ?
C1 C11 C12 C17 -169.24(19) . . . . ?
C2 C1 C6 N1 178.81(17) . . . . ?
C2 C1 C6 C5 -3.4(3) . . . . ?
C2 C1 C11 O1 -9.2(3) . . . . ?
C2 C1 C11 C12 167.05(18) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C7 C8 -130.3(2) . . . . ?
C2 C3 C7 C9 -9.6(3) . . . . ?
C2 C3 C7 C10 110.5(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C3 C7 C8 50.3(3) . . . . ?
C4 C3 C7 C9 171.0(2) . . . . ?
C4 C3 C7 C10 -68.9(3) . . . . ?
C4 C5 C6 N1 -178.81(18) . . . . ?
C4 C5 C6 C1 3.5(3) . . . . ?
C6 N1 C13 C12 -16.2(3) . . . . ?
C6 N1 C13 C14 161.97(16) . . . . ?
C6 N1 C23 C22 -156.01(19) . . . . ?
C6 N1 C23 C24 39.5(4) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C6 C1 C11 O1 176.5(2) . . . . ?
C6 C1 C11 C12 -7.2(3) . . . . ?
C7 C3 C4 C5 178.4(2) . . . . ?
C11 C1 C2 C3 -173.33(19) . . . . ?
C11 C1 C6 N1 -6.9(3) . . . . ?
C11 C1 C6 C5 170.84(18) . . . . ?
C11 C12 C13 N1 1.3(3) . . . . ?
C11 C12 C13 C14 -176.59(18) . . . . ?
C11 C12 C17 C16 178.2(2) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C12 C13 C14 C22 176.56(18) . . . . ?
C13 N1 C6 C1 18.3(2) . . . . ?
C13 N1 C6 C5 -159.39(18) . . . . ?
C13 N1 C23 C22 3.9(2) . . . . ?
C13 N1 C23 C24 -160.6(3) . . . . ?
C13 C12 C17 C16 -1.0(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C22 N2 170.8(2) . . . . ?
C13 C14 C22 C23 4.0(2) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C18 -179.9(2) . . . . ?
C14 C22 C23 N1 -5.0(2) . . . . ?
C14 C22 C23 C24 165.71(16) . . . . ?
C15 C14 C22 N2 -10.9(4) . . . . ?
C15 C14 C22 C23 -177.7(2) . . . . ?
C15 C16 C17 C12 -1.1(3) . . . . ?
C15 C16 C18 C19 -116.5(3) . . . . ?
C15 C16 C18 C20 123.7(4) . . . . ?
C15 C16 C18 C21 4.1(4) . . . . ?
C17 C12 C13 N1 -179.42(18) . . . . ?
C17 C12 C13 C14 2.6(3) . . . . ?
C17 C16 C18 C19 61.9(3) . . . . ?
C17 C16 C18 C20 -57.9(4) . . . . ?
C17 C16 C18 C21 -177.5(3) . . . . ?
C18 C16 C17 C12 -179.5(2) . . . . ?
C22 N2 C25 C24 2.0(2) . . . . ?
C22 N2 C25 C26 -178.2(2) . . . . ?
C22 N2 C28 C29 42.9(3) . . . . ?
C22 N2 C28 C33 -136.4(2) . . . . ?
C22 C14 C15 C16 -178.2(2) . . . . ?
C22 C23 C24 N3 -177.5(3) . . . . ?
C22 C23 C24 C25 6.0(2) . . . . ?
C23 N1 C6 C1 176.34(18) . . . . ?
C23 N1 C6 C5 -1.4(3) . . . . ?
C23 N1 C13 C12 -179.49(18) . . . . ?
C23 N1 C13 C14 -1.4(2) . . . . ?
C23 C24 C25 N2 -5.0(2) . . . . ?
C23 C24 C25 C26 175.09(16) . . . . ?
C24 N3 C27 C26 -0.7(2) . . . . ?
C24 N3 C27 C37 -175.52(18) . . . . ?
C24 N3 C40 C39 171.62(18) . . . . ?
C24 N3 C40 C41 -4.8(3) . . . . ?
C24 C25 C26 C27 2.3(2) . . . . ?
C24 C25 C26 C34 175.4(2) . . . . ?
C25 N2 C22 C14 -164.7(2) . . . . ?
C25 N2 C22 C23 2.0(2) . . . . ?
C25 N2 C28 C29 -138.5(2) . . . . ?
C25 N2 C28 C33 42.2(3) . . . . ?
C25 C26 C27 N3 -1.0(2) . . . . ?
C25 C26 C27 C37 174.04(18) . . . . ?
C25 C26 C34 C35 -171.5(2) . . . . ?
C26 C27 C37 C36 1.0(3) . . . . ?
C26 C27 C37 C38 -173.37(17) . . . . ?
C26 C34 C35 C36 -1.2(3) . . . . ?
C26 C34 C35 C49 172.36(19) . . . . ?
C27 N3 C24 C23 -174.4(3) . . . . ?
C27 N3 C24 C25 2.1(2) . . . . ?
C27 N3 C40 C39 18.4(2) . . . . ?
C27 N3 C40 C41 -158.00(18) . . . . ?
C27 C26 C34 C35 0.8(3) . . . . ?
C27 C37 C38 O2 -174.33(19) . . . . ?
C27 C37 C38 C39 10.2(3) . . . . ?
C28 N2 C22 C14 14.1(4) . . . . ?
C28 N2 C22 C23 -179.18(19) . . . . ?
C28 N2 C25 C24 -176.85(19) . . . . ?
C28 N2 C25 C26 3.0(4) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C29 C28 C33 C32 0.9(4) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C28 -1.6(4) . . . . ?
C33 C28 C29 C30 0.6(3) . . . . ?
C34 C26 C27 N3 -175.75(17) . . . . ?
C34 C26 C27 C37 -0.7(3) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C34 C35 C49 C50 38.0(3) . . . . ?
C34 C35 C49 C51 158.4(2) . . . . ?
C34 C35 C49 C52 -81.5(3) . . . . ?
C35 C36 C37 C27 -1.4(3) . . . . ?
C35 C36 C37 C38 172.58(19) . . . . ?
C36 C35 C49 C50 -148.6(2) . . . . ?
C36 C35 C49 C51 -28.1(3) . . . . ?
C36 C35 C49 C52 91.9(3) . . . . ?
C36 C37 C38 O2 11.7(3) . . . . ?
C36 C37 C38 C39 -163.74(19) . . . . ?
C37 C38 C39 C40 -7.3(3) . . . . ?
C37 C38 C39 C44 166.58(18) . . . . ?
C38 C39 C40 N3 -7.1(3) . . . . ?
C38 C39 C40 C41 169.37(18) . . . . ?
C38 C39 C44 C43 -173.3(2) . . . . ?
C39 C40 C41 C42 4.5(3) . . . . ?
C40 N3 C24 C23 30.1(4) . . . . ?
C40 N3 C24 C25 -153.45(19) . . . . ?
C40 N3 C27 C26 158.86(16) . . . . ?
C40 N3 C27 C37 -16.0(3) . . . . ?
C40 C39 C44 C43 0.8(3) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C41 C42 C43 C44 -2.7(4) . . . . ?
C41 C42 C43 C45 178.9(3) . . . . ?
C42 C43 C44 C39 2.7(4) . . . . ?
C42 C43 C45 C46 -126.3(3) . . . . ?
C42 C43 C45 C47 -9.8(5) . . . . ?
C42 C43 C45 C48 123.5(4) . . . . ?
C44 C39 C40 N3 179.04(18) . . . . ?
C44 C39 C40 C41 -4.5(3) . . . . ?
C44 C43 C45 C46 55.4(4) . . . . ?
C44 C43 C45 C47 171.9(4) . . . . ?
C44 C43 C45 C48 -54.8(5) . . . . ?
C45 C43 C44 C39 -178.9(3) . . . . ?
C49 C35 C36 C37 -171.97(19) . . . . ?
O3 C64 C65 C66 174.9(2) . . . . ?
O3 C64 C65 C70 -13.0(4) . . . . ?
O4 C94 C95 C96 178.2(2) . . . . ?
O4 C94 C95 C100 -5.3(3) . . . . ?
N4 C53 C54 C55 171.0(2) . . . . ?
N4 C53 C54 C59 -11.2(5) . . . . ?
N4 C53 C75 N5 -175.84(16) . . . . ?
N4 C53 C75 C76 -4.7(2) . . . . ?
N4 C77 C84 C85 177.2(2) . . . . ?
N4 C77 C84 C86 -6.9(4) . . . . ?
N4 C78 C79 C80 -177.36(17) . . . . ?
N4 C78 C83 C82 179.42(17) . . . . ?
N5 C55 C56 C57 178.5(2) . . . . ?
N5 C55 C56 C64 0.2(4) . . . . ?
N5 C66 C67 C68 179.92(19) . . . . ?
N5 C75 C76 N6 -16.2(5) . . . . ?
N5 C75 C76 C77 170.6(3) . . . . ?
N6 C76 C77 N4 -179.96(15) . . . . ?
N6 C76 C77 C84 -2.7(2) . . . . ?
N6 C85 C89 C88 176.84(17) . . . . ?
N6 C85 C89 C94 -2.0(3) . . . . ?
N6 C96 C97 C98 -175.60(19) . . . . ?
C53 N4 C77 C76 1.1(2) . . . . ?
C53 N4 C77 C84 -174.8(2) . . . . ?
C53 N4 C78 C79 35.1(3) . . . . ?
C53 N4 C78 C83 -143.81(19) . . . . ?
C53 C54 C55 N5 -0.7(2) . . . . ?
C53 C54 C55 C56 176.4(2) . . . . ?
C53 C54 C59 C58 -176.3(2) . . . . ?
C53 C75 C76 N6 178.4(3) . . . . ?
C53 C75 C76 C77 5.2(2) . . . . ?
C54 C53 C75 N5 -4.3(2) . . . . ?
C54 C53 C75 C76 166.80(17) . . . . ?
C54 C55 C56 C57 1.7(3) . . . . ?
C54 C55 C56 C64 -176.6(2) . . . . ?
C55 N5 C66 C65 21.9(3) . . . . ?
C55 N5 C66 C67 -155.5(2) . . . . ?
C55 N5 C75 C53 3.7(2) . . . . ?
C55 N5 C75 C76 -161.5(3) . . . . ?
C55 C54 C59 C58 1.2(3) . . . . ?
C55 C56 C57 C58 -0.9(4) . . . . ?
C55 C56 C64 O3 -171.0(2) . . . . ?
C55 C56 C64 C65 12.9(3) . . . . ?
C56 C57 C58 C59 0.4(4) . . . . ?
C56 C57 C58 C60 -179.3(2) . . . . ?
C56 C64 C65 C66 -9.0(3) . . . . ?
C56 C64 C65 C70 163.1(2) . . . . ?
C57 C56 C64 O3 10.8(4) . . . . ?
C57 C56 C64 C65 -165.2(2) . . . . ?
C57 C58 C59 C54 -0.5(4) . . . . ?
C57 C58 C60 C61 51.5(3) . . . . ?
C57 C58 C60 C62 -68.1(3) . . . . ?
C57 C58 C60 C63 172.3(3) . . . . ?
C59 C54 C55 N5 -179.01(19) . . . . ?
C59 C54 C55 C56 -1.9(3) . . . . ?
C59 C58 C60 C61 -128.2(3) . . . . ?
C59 C58 C60 C62 112.3(3) . . . . ?
C59 C58 C60 C63 -7.3(4) . . . . ?
C60 C58 C59 C54 179.1(2) . . . . ?
C64 C56 C57 C58 177.2(2) . . . . ?
C64 C65 C66 N5 -8.4(3) . . . . ?
C64 C65 C66 C67 169.0(2) . . . . ?
C64 C65 C70 C69 -170.8(2) . . . . ?
C65 C66 C67 C68 2.6(3) . . . . ?
C66 N5 C55 C54 158.63(18) . . . . ?
C66 N5 C55 C56 -18.4(3) . . . . ?
C66 N5 C75 C53 -152.7(2) . . . . ?
C66 N5 C75 C76 42.1(4) . . . . ?
C66 C65 C70 C69 1.6(4) . . . . ?
C66 C67 C68 C69 -0.7(3) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C67 C68 C69 C71 -177.4(2) . . . . ?
C68 C69 C70 C65 0.3(4) . . . . ?
C68 C69 C71 C72 65.5(4) . . . . ?
C68 C69 C71 C73 -169.4(3) . . . . ?
C68 C69 C71 C74 -51.5(4) . . . . ?
C70 C65 C66 N5 179.5(2) . . . . ?
C70 C65 C66 C67 -3.0(3) . . . . ?
C70 C69 C71 C72 -110.8(3) . . . . ?
C70 C69 C71 C73 14.2(4) . . . . ?
C70 C69 C71 C74 132.1(3) . . . . ?
C71 C69 C70 C65 176.8(2) . . . . ?
C75 N5 C55 C54 -1.8(2) . . . . ?
C75 N5 C55 C56 -178.9(2) . . . . ?
C75 N5 C66 C65 176.1(2) . . . . ?
C75 N5 C66 C67 -1.3(3) . . . . ?
C75 C53 C54 C55 3.1(2) . . . . ?
C75 C53 C54 C59 -179.2(3) . . . . ?
C75 C76 C77 N4 -4.0(2) . . . . ?
C75 C76 C77 C84 173.29(16) . . . . ?
C76 N6 C85 C84 -2.4(2) . . . . ?
C76 N6 C85 C89 -179.67(18) . . . . ?
C76 N6 C96 C95 -179.56(18) . . . . ?
C76 N6 C96 C97 3.2(3) . . . . ?
C76 C77 C84 C85 1.2(2) . . . . ?
C76 C77 C84 C86 177.1(2) . . . . ?
C77 N4 C53 C54 -165.5(2) . . . . ?
C77 N4 C53 C75 2.3(2) . . . . ?
C77 N4 C78 C79 -141.73(19) . . . . ?
C77 N4 C78 C83 39.4(3) . . . . ?
C77 C84 C85 N6 0.8(2) . . . . ?
C77 C84 C85 C89 178.10(17) . . . . ?
C77 C84 C86 C87 -176.1(2) . . . . ?
C78 N4 C53 C54 17.1(4) . . . . ?
C78 N4 C53 C75 -175.09(17) . . . . ?
C78 N4 C77 C76 178.47(17) . . . . ?
C78 N4 C77 C84 2.5(4) . . . . ?
C78 C79 C80 C81 -2.3(3) . . . . ?
C79 C78 C83 C82 0.5(3) . . . . ?
C79 C80 C81 C82 0.9(3) . . . . ?
C80 C81 C82 C83 1.2(3) . . . . ?
C81 C82 C83 C78 -1.9(3) . . . . ?
C83 C78 C79 C80 1.5(3) . . . . ?
C84 C85 C89 C88 -0.1(3) . . . . ?
C84 C85 C89 C94 -178.92(17) . . . . ?
C84 C86 C87 C88 -1.0(3) . . . . ?
C84 C86 C87 C91 174.97(18) . . . . ?
C85 N6 C76 C75 -170.1(3) . . . . ?
C85 N6 C76 C77 3.1(2) . . . . ?
C85 N6 C96 C95 17.0(3) . . . . ?
C85 N6 C96 C97 -160.27(18) . . . . ?
C85 C84 C86 C87 -0.6(3) . . . . ?
C85 C89 C94 O4 -173.2(2) . . . . ?
C85 C89 C94 C95 10.1(3) . . . . ?
C86 C84 C85 N6 -176.13(16) . . . . ?
C86 C84 C85 C89 1.2(3) . . . . ?
C86 C87 C88 C89 2.2(3) . . . . ?
C86 C87 C91 C90 42.5(3) . . . . ?
C86 C87 C91 C92 -77.8(3) . . . . ?
C86 C87 C91 C93 161.6(2) . . . . ?
C87 C88 C89 C85 -1.6(3) . . . . ?
C87 C88 C89 C94 177.12(19) . . . . ?
C88 C87 C91 C90 -141.6(2) . . . . ?
C88 C87 C91 C92 98.2(3) . . . . ?
C88 C87 C91 C93 -22.5(3) . . . . ?
C88 C89 C94 O4 8.1(3) . . . . ?
C88 C89 C94 C95 -168.63(18) . . . . ?
C89 C94 C95 C96 -5.0(3) . . . . ?
C89 C94 C95 C100 171.51(18) . . . . ?
C91 C87 C88 C89 -173.76(18) . . . . ?
C94 C95 C96 N6 -8.5(3) . . . . ?
C94 C95 C96 C97 168.79(18) . . . . ?
C94 C95 C100 C99 -174.4(2) . . . . ?
C95 C96 C97 C98 7.2(3) . . . . ?
C96 N6 C76 C75 24.9(4) . . . . ?
C96 N6 C76 C77 -161.84(19) . . . . ?
C96 N6 C85 C84 165.03(16) . . . . ?
C96 N6 C85 C89 -12.2(3) . . . . ?
C96 C95 C100 C99 2.3(3) . . . . ?
C96 C97 C98 C99 -1.2(3) . . . . ?
C97 C98 C99 C100 -4.2(3) . . . . ?
C97 C98 C99 C101 175.7(2) . . . . ?
C98 C99 C100 C95 3.6(3) . . . . ?
C98 C99 C101 C102 -57.9(3) . . . . ?
C98 C99 C101 C103 62.4(3) . . . . ?
C98 C99 C101 C104 -177.3(2) . . . . ?
C100 C95 C96 N6 174.98(17) . . . . ?
C100 C95 C96 C97 -7.7(3) . . . . ?
C100 C99 C101 C102 122.0(3) . . . . ?
C100 C99 C101 C103 -117.7(3) . . . . ?
C100 C99 C101 C104 2.6(3) . . . . ?
C101 C99 C100 C95 -176.3(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1099.4 257.9 ?
2 0.500 0.500 0.500 1099.4 257.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.727
