# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_dm17048
_database_code_depnum_ccdc_archive 'CCDC 1554484'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 N4 O'
_chemical_formula_sum            'C36 H34 N4 O'
_chemical_formula_weight         538.67
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.030(3)
_cell_length_b                   21.991(3)
_cell_length_c                   9.8034(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.551(7)
_cell_angle_gamma                90
_cell_volume                     4004.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.52
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.5428.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.893
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22108
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        66.779
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3484
_reflns_number_total             6829
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      0.953
_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)+(0.1852P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.3153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C29 \\sim C31 \\sim C31' \\sim C32' \\sim C32 \\sim C30 \\sim C30': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C33 \\sim C34' \\sim C35 \\sim C36 \\sim C36' \\sim C34 \\sim C35': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H29A(0.5) H29B(0.5) H29C(0.5) H29D(0.5) C30(0.5) H30(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) H33C(0.5)
 H33D(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C30'(0.5) H30'(0.5) C31'(0.5)
 H31D(0.5) H31E(0.5) H31F(0.5) C32'(0.5) H32D(0.5) H32E(0.5) H32F(0.5)
 C34'(0.5) H34'(0.5) C35'(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C36'(0.5)
 H36D(0.5) H36E(0.5) H36F(0.5)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C34(H34), C30'(H30'), C34'(H34')
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C29(H29C,H29D), C33(H33C,H33D), C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C31'(H31D,H31E,H31F), C32'(H32D,H32E,H32F), C35'(H35D,H35E,H35F),
 C36'(H36D,H36E,H36F)
;
_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 0.50815(15) 0.53487(11) 0.6696(3) 0.0717(7) Uani 1 1 d . . . . .
N1 N 0.6945(2) 0.32364(17) 0.9916(4) 0.0871(9) Uani 1 1 d . . . . .
N2 N 0.77351(19) 0.63182(16) 0.4491(4) 0.0835(9) Uani 1 1 d . . . . .
N3 N 0.2023(3) 0.5061(3) 0.6959(7) 0.143(2) Uani 1 1 d . . . . .
N4 N 0.2315(3) 0.6328(2) 0.3639(6) 0.1262(16) Uani 1 1 d . . . . .
C1 C 0.6414(3) 0.31165(18) 1.0678(4) 0.0792(11) Uani 1 1 d . . . . .
C2 C 0.6390(3) 0.2644(2) 1.1642(5) 0.0936(13) Uani 1 1 d . . . . .
H2 H 0.675680 0.235818 1.187118 0.112 Uiso 1 1 calc R . . . .
C3 C 0.5808(3) 0.2632(2) 1.2210(5) 0.0968(14) Uani 1 1 d . . . . .
H3 H 0.577821 0.233009 1.285950 0.116 Uiso 1 1 calc R . . . .
C4 C 0.5251(3) 0.3046(2) 1.1874(4) 0.0877(12) Uani 1 1 d . . . . .
H4 H 0.486382 0.301749 1.230866 0.105 Uiso 1 1 calc R . . . .
C5 C 0.5257(2) 0.35015(18) 1.0910(4) 0.0769(10) Uani 1 1 d . . . . .
H5 H 0.488051 0.377848 1.068190 0.092 Uiso 1 1 calc R . . . .
C6 C 0.5855(2) 0.35307(16) 1.0283(4) 0.0708(9) Uani 1 1 d . . . . .
C7 C 0.6059(2) 0.39290(17) 0.9251(4) 0.0747(10) Uani 1 1 d . . . . .
C8 C 0.6736(3) 0.3722(2) 0.9104(4) 0.0868(12) Uani 1 1 d . . . . .
H8 H 0.700438 0.389883 0.852149 0.104 Uiso 1 1 calc R . . . .
C9 C 0.5674(3) 0.44183(17) 0.8429(4) 0.0764(10) Uani 1 1 d . . . . .
H9 H 0.592856 0.463414 0.787889 0.092 Uiso 1 1 calc R . . . .
C10 C 0.5006(2) 0.45969(16) 0.8362(4) 0.0732(10) Uani 1 1 d . . . . .
H10 H 0.475593 0.441965 0.897573 0.088 Uiso 1 1 calc R . . . .
C11 C 0.4638(2) 0.50454(15) 0.7407(4) 0.0703(9) Uani 1 1 d . . . . .
C12 C 0.3931(3) 0.51594(17) 0.7136(4) 0.0779(10) Uani 1 1 d . . . . .
H12 H 0.364741 0.496299 0.766243 0.094 Uiso 1 1 calc R . . . .
C13 C 0.3600(2) 0.55661(16) 0.6082(4) 0.0739(10) Uani 1 1 d . . . . .
C14 C 0.4083(2) 0.58740(17) 0.5346(4) 0.0767(10) Uani 1 1 d . . . . .
H14 H 0.390070 0.614571 0.462931 0.092 Uiso 1 1 calc R . . . .
C15 C 0.4795(2) 0.57641(15) 0.5706(4) 0.0662(9) Uani 1 1 d . . . . .
C16 C 0.5339(2) 0.60441(16) 0.5065(4) 0.0711(9) Uani 1 1 d . . . . .
H16 H 0.518152 0.633092 0.436827 0.085 Uiso 1 1 calc R . . . .
C17 C 0.6028(2) 0.59266(16) 0.5385(4) 0.0723(9) Uani 1 1 d . . . . .
H17 H 0.617211 0.565289 0.611516 0.087 Uiso 1 1 calc R . . . .
C18 C 0.6600(2) 0.61598(16) 0.4770(4) 0.0694(9) Uani 1 1 d . . . . .
C19 C 0.7309(3) 0.60285(19) 0.5254(4) 0.0819(11) Uani 1 1 d . . . . .
H19 H 0.748409 0.577379 0.600832 0.098 Uiso 1 1 calc R . . . .
C20 C 0.6566(2) 0.65661(15) 0.3589(4) 0.0687(9) Uani 1 1 d . . . . .
C21 C 0.6025(3) 0.68515(18) 0.2625(4) 0.0815(11) Uani 1 1 d . . . . .
H21 H 0.554598 0.679658 0.266775 0.098 Uiso 1 1 calc R . . . .
C22 C 0.6198(3) 0.7217(2) 0.1603(5) 0.0941(13) Uani 1 1 d . . . . .
H22 H 0.583702 0.741183 0.095967 0.113 Uiso 1 1 calc R . . . .
C23 C 0.6927(3) 0.7291(2) 0.1542(5) 0.1071(16) Uani 1 1 d . . . . .
H23 H 0.703785 0.753828 0.084897 0.129 Uiso 1 1 calc R . . . .
C24 C 0.7462(3) 0.7021(2) 0.2439(5) 0.0949(13) Uani 1 1 d . . . . .
H24 H 0.793864 0.707909 0.238372 0.114 Uiso 1 1 calc R . . . .
C25 C 0.7283(2) 0.66456(19) 0.3471(4) 0.0764(10) Uani 1 1 d . . . . .
C26 C 0.2862(3) 0.56434(19) 0.5696(5) 0.0881(12) Uani 1 1 d . . . . .
C27 C 0.2383(3) 0.5327(2) 0.6395(6) 0.0989(14) Uani 1 1 d . . . . .
C28 C 0.2552(3) 0.6025(2) 0.4596(6) 0.0936(13) Uani 1 1 d . . . . .
C29 C 0.7613(3) 0.2908(3) 0.9975(6) 0.1042(14) Uani 1 1 d . U . . .
H29A H 0.750138 0.247681 0.991223 0.125 Uiso 0.5 1 calc R . P A 1
H29B H 0.778993 0.301438 0.914979 0.125 Uiso 0.5 1 calc R . P A 1
H29C H 0.766600 0.282763 0.902934 0.125 Uiso 0.5 1 calc R . P B 2
H29D H 0.758592 0.251876 1.042763 0.125 Uiso 0.5 1 calc R . P B 2
C30 C 0.8192(9) 0.2998(7) 1.117(2) 0.126(3) Uani 0.5 1 d . U P C 1
H30 H 0.800810 0.289182 1.200316 0.151 Uiso 0.5 1 calc R . P C 1
C31 C 0.8393(8) 0.3691(8) 1.129(2) 0.155(4) Uani 0.5 1 d . U P C 1
H31A H 0.865774 0.379339 1.059531 0.232 Uiso 0.5 1 calc GR . P C 1
H31B H 0.868350 0.377289 1.220389 0.232 Uiso 0.5 1 calc GR . P C 1
H31C H 0.796111 0.392967 1.115085 0.232 Uiso 0.5 1 calc GR . P C 1
C32 C 0.8832(7) 0.2594(7) 1.1168(18) 0.128(4) Uani 0.5 1 d . U P C 1
H32A H 0.924722 0.275292 1.180452 0.193 Uiso 0.5 1 calc GR . P C 1
H32B H 0.892283 0.258012 1.024322 0.193 Uiso 0.5 1 calc GR . P C 1
H32C H 0.873303 0.219080 1.145356 0.193 Uiso 0.5 1 calc GR . P C 1
C33 C 0.8509(3) 0.6274(3) 0.4706(7) 0.1093(15) Uani 1 1 d . U . . .
H33C H 0.864742 0.636900 0.383420 0.131 Uiso 0.5 1 calc R . P D 2
H33D H 0.865120 0.585746 0.494652 0.131 Uiso 0.5 1 calc R . P D 2
H33A H 0.867508 0.595388 0.537909 0.131 Uiso 0.5 1 calc R . P E 1
H33B H 0.862987 0.615590 0.383154 0.131 Uiso 0.5 1 calc R . P E 1
C34 C 0.8891(10) 0.6825(9) 0.5193(17) 0.124(3) Uani 0.5 1 d . U P F 1
H34 H 0.866962 0.718932 0.470581 0.149 Uiso 0.5 1 calc R . P F 1
C35 C 0.9697(7) 0.6797(7) 0.5323(17) 0.144(4) Uani 0.5 1 d . U P F 1
H35A H 0.987916 0.642063 0.575496 0.216 Uiso 0.5 1 calc GR . P F 1
H35B H 0.992117 0.713080 0.588658 0.216 Uiso 0.5 1 calc GR . P F 1
H35C H 0.980345 0.682341 0.441146 0.216 Uiso 0.5 1 calc GR . P F 1
C36 C 0.8873(7) 0.6816(7) 0.6960(15) 0.130(3) Uani 0.5 1 d . U P F 1
H36A H 0.838657 0.686899 0.706473 0.195 Uiso 0.5 1 calc GR . P F 1
H36B H 0.916666 0.714061 0.742895 0.195 Uiso 0.5 1 calc GR . P F 1
H36C H 0.905521 0.643404 0.736059 0.195 Uiso 0.5 1 calc GR . P F 1
C30' C 0.8295(8) 0.3258(9) 1.0780(17) 0.121(3) Uani 0.5 1 d . U P C 2
H30' H 0.828794 0.367215 1.040988 0.145 Uiso 0.5 1 calc R . P C 2
C31' C 0.8938(8) 0.2948(8) 1.0565(18) 0.143(4) Uani 0.5 1 d . U P C 2
H31D H 0.909634 0.313290 0.979664 0.215 Uiso 0.5 1 calc GR . P C 2
H31E H 0.883022 0.252732 1.036082 0.215 Uiso 0.5 1 calc GR . P C 2
H31F H 0.931126 0.298073 1.139555 0.215 Uiso 0.5 1 calc GR . P C 2
C32' C 0.8244(7) 0.3286(8) 1.2326(16) 0.140(4) Uani 0.5 1 d . U P C 2
H32D H 0.845794 0.292755 1.280114 0.211 Uiso 0.5 1 calc GR . P C 2
H32E H 0.774805 0.330949 1.238382 0.211 Uiso 0.5 1 calc GR . P C 2
H32F H 0.849572 0.363919 1.275627 0.211 Uiso 0.5 1 calc GR . P C 2
C34' C 0.8921(10) 0.6693(9) 0.585(2) 0.136(3) Uani 0.5 1 d . U P F 2
H34' H 0.858653 0.667155 0.647625 0.164 Uiso 0.5 1 calc R . P F 2
C35' C 0.9568(9) 0.6357(9) 0.681(2) 0.185(5) Uani 0.5 1 d . U P F 2
H35D H 0.995546 0.663896 0.711553 0.278 Uiso 0.5 1 calc GR . P F 2
H35E H 0.972938 0.603319 0.629409 0.278 Uiso 0.5 1 calc GR . P F 2
H35F H 0.941744 0.619211 0.760499 0.278 Uiso 0.5 1 calc GR . P F 2
C36' C 0.8858(8) 0.7238(8) 0.5586(19) 0.143(4) Uani 0.5 1 d . U P F 2
H36D H 0.920775 0.735901 0.506577 0.214 Uiso 0.5 1 calc GR . P F 2
H36E H 0.893367 0.746350 0.644433 0.214 Uiso 0.5 1 calc GR . P F 2
H36F H 0.838298 0.731856 0.504467 0.214 Uiso 0.5 1 calc GR . P F 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
O1 C11 1.378(4) . ?
O1 C15 1.357(4) . ?
N1 C1 1.406(6) . ?
N1 C8 1.339(6) . ?
N1 C29 1.453(6) . ?
N2 C19 1.373(5) . ?
N2 C25 1.373(5) . ?
N2 C33 1.445(6) . ?
N3 C27 1.132(6) . ?
N4 C28 1.160(7) . ?
C1 C2 1.411(6) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.344(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(6) . ?
C6 C7 1.453(5) . ?
C7 C8 1.402(6) . ?
C7 C9 1.445(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.318(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.433(5) . ?
C11 C12 1.338(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(6) . ?
C13 C14 1.452(5) . ?
C13 C26 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(6) . ?
C15 C16 1.459(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.305(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.449(5) . ?
C18 C19 1.361(6) . ?
C18 C20 1.452(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(6) . ?
C20 C25 1.405(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.411(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.332(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.404(6) . ?
C26 C27 1.435(7) . ?
C26 C28 1.392(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30 1.440(17) . ?
C29 C30' 1.567(18) . ?
C30 H30 0.9800 . ?
C30 C31 1.57(2) . ?
C30 C32 1.51(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.439(19) . ?
C33 C34' 1.53(2) . ?
C34 H34 0.9800 . ?
C34 C35 1.51(2) . ?
C34 C36 1.74(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C30' H30' 0.9800 . ?
C30' C31' 1.45(2) . ?
C30' C32' 1.54(2) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C34' H34' 0.9800 . ?
C34' C35' 1.56(2) . ?
C34' C36' 1.23(2) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 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
C15 O1 C11 119.5(3) . . ?
C1 N1 C29 127.5(4) . . ?
C8 N1 C1 108.1(4) . . ?
C8 N1 C29 124.4(4) . . ?
C19 N2 C33 126.4(4) . . ?
C25 N2 C19 106.8(4) . . ?
C25 N2 C33 126.8(4) . . ?
N1 C1 C2 128.7(4) . . ?
C6 C1 N1 108.9(3) . . ?
C6 C1 C2 122.4(4) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 C1 116.2(5) . . ?
C3 C2 H2 121.9 . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.1(4) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(4) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 C7 106.6(4) . . ?
C5 C6 C7 134.0(4) . . ?
C8 C7 C6 105.4(4) . . ?
C8 C7 C9 123.4(4) . . ?
C9 C7 C6 131.1(4) . . ?
N1 C8 C7 111.0(4) . . ?
N1 C8 H8 124.5 . . ?
C7 C8 H8 124.5 . . ?
C7 C9 H9 116.0 . . ?
C10 C9 C7 128.1(4) . . ?
C10 C9 H9 116.0 . . ?
C9 C10 H10 117.8 . . ?
C9 C10 C11 124.5(4) . . ?
C11 C10 H10 117.8 . . ?
O1 C11 C10 113.5(4) . . ?
C12 C11 O1 120.6(4) . . ?
C12 C11 C10 125.9(4) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.3(4) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 115.5(4) . . ?
C26 C13 C12 122.9(4) . . ?
C26 C13 C14 121.4(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
O1 C15 C16 112.3(3) . . ?
C14 C15 O1 122.2(3) . . ?
C14 C15 C16 125.4(3) . . ?
C15 C16 H16 117.2 . . ?
C17 C16 C15 125.6(4) . . ?
C17 C16 H16 117.2 . . ?
C16 C17 H17 115.2 . . ?
C16 C17 C18 129.5(4) . . ?
C18 C17 H17 115.2 . . ?
C17 C18 C20 129.9(4) . . ?
C19 C18 C17 123.9(4) . . ?
C19 C18 C20 106.1(3) . . ?
N2 C19 H19 124.1 . . ?
C18 C19 N2 111.7(4) . . ?
C18 C19 H19 124.1 . . ?
C21 C20 C18 136.1(4) . . ?
C21 C20 C25 118.5(3) . . ?
C25 C20 C18 105.4(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(4) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.9(5) . . ?
C25 C24 H24 121.1 . . ?
N2 C25 C20 110.0(3) . . ?
N2 C25 C24 128.4(4) . . ?
C24 C25 C20 121.6(4) . . ?
C13 C26 C27 121.6(4) . . ?
C13 C26 C28 121.3(4) . . ?
C28 C26 C27 117.1(5) . . ?
N3 C27 C26 177.5(6) . . ?
N4 C28 C26 176.6(6) . . ?
N1 C29 H29A 107.8 . . ?
N1 C29 H29B 107.8 . . ?
N1 C29 H29C 108.9 . . ?
N1 C29 H29D 108.9 . . ?
N1 C29 C30' 113.5(7) . . ?
H29A C29 H29B 107.1 . . ?
H29C C29 H29D 107.7 . . ?
C30 C29 N1 118.1(8) . . ?
C30 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C30' C29 H29C 108.9 . . ?
C30' C29 H29D 108.9 . . ?
C29 C30 H30 107.2 . . ?
C29 C30 C31 109.0(13) . . ?
C29 C30 C32 112.9(13) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C32 C30 C31 112.9(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33C 108.7 . . ?
N2 C33 H33D 108.7 . . ?
N2 C33 H33A 108.6 . . ?
N2 C33 H33B 108.6 . . ?
N2 C33 C34' 114.3(9) . . ?
H33C C33 H33D 107.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 N2 114.7(9) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C34' C33 H33C 108.7 . . ?
C34' C33 H33D 108.7 . . ?
C33 C34 H34 113.2 . . ?
C33 C34 C35 115.1(15) . . ?
C33 C34 C36 101.7(12) . . ?
C35 C34 H34 113.2 . . ?
C35 C34 C36 98.9(12) . . ?
C36 C34 H34 113.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C30' H30' 109.1 . . ?
C31' C30' C29 109.2(13) . . ?
C31' C30' H30' 109.1 . . ?
C31' C30' C32' 113.3(13) . . ?
C32' C30' C29 107.0(12) . . ?
C32' C30' H30' 109.1 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30' C32' H32D 109.5 . . ?
C30' C32' H32E 109.5 . . ?
C30' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C33 C34' H34' 97.5 . . ?
C33 C34' C35' 111.6(15) . . ?
C35' C34' H34' 97.5 . . ?
C36' C34' C33 115.2(17) . . ?
C36' C34' H34' 97.5 . . ?
C36' C34' C35' 128.1(18) . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35E 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?

_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 -0.880 600.6 321.9 ?
2 0.000 0.500 -0.051 600.6 321.9 ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20160302b_0m
_database_code_depnum_ccdc_archive 'CCDC 1554486'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H16 N4 O, 2.5(C4 H8 O2)'
_chemical_formula_sum            'C38 H38 N4 O6'
_chemical_formula_weight         646.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.885(5)
_cell_length_b                   13.056(6)
_cell_length_c                   15.400(8)
_cell_angle_alpha                70.424(8)
_cell_angle_beta                 80.392(9)
_cell_angle_gamma                68.547(8)
_cell_volume                     1740.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3818
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.92

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9735
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14608
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6358
_reflns_number_gt                3532
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1243P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6358
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2355
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21191(18) 0.40825(13) 0.04692(11) 0.0461(4) Uani 1 1 d . . .
O2 O 0.6853(4) 0.1736(4) 0.1675(2) 0.1503(15) Uani 1 1 d . . .
O3 O 0.6788(4) 0.0636(4) 0.3549(2) 0.1525(16) Uani 1 1 d . . .
O4 O 0.3316(5) 0.3368(5) 0.4134(2) 0.1680(18) Uani 1 1 d . . .
O5 O 0.3236(3) 0.2569(4) 0.6030(2) 0.1378(14) Uani 1 1 d . . .
O6 O 0.0622(2) 0.07522(19) 1.0081(2) 0.0953(8) Uani 1 1 d . . .
N1 N 0.1691(3) -0.1820(2) 0.46780(18) 0.0740(8) Uani 1 1 d . . .
H1A H 0.1623 -0.2012 0.5271 0.089 Uiso 1 1 calc R . .
N2 N 0.6101(3) 0.7709(2) 0.21370(19) 0.0712(7) Uani 1 1 d . . .
H2A H 0.6431 0.7608 0.2653 0.085 Uiso 1 1 calc R . .
N3 N -0.0347(4) 0.3658(3) -0.2604(2) 0.1020(11) Uani 1 1 d . . .
N4 N 0.1420(4) 0.6514(3) -0.3508(2) 0.0928(10) Uani 1 1 d . . .
C1 C 0.1762(4) -0.2502(3) 0.4170(3) 0.0822(11) Uani 1 1 d . . .
H1 H 0.1727 -0.3248 0.4414 0.099 Uiso 1 1 calc R . .
C2 C 0.1889(4) -0.1963(2) 0.3265(2) 0.0733(9) Uani 1 1 d . . .
H2 H 0.1966 -0.2258 0.2780 0.088 Uiso 1 1 calc R . .
C3 C 0.1881(3) -0.0831(2) 0.32006(19) 0.0532(7) Uani 1 1 d . . .
C4 C 0.1745(3) -0.0774(2) 0.41068(19) 0.0592(7) Uani 1 1 d . . .
C5 C 0.1704(3) 0.0202(3) 0.42913(19) 0.0666(8) Uani 1 1 d . . .
H5 H 0.1650 0.0221 0.4895 0.080 Uiso 1 1 calc R . .
C6 C 0.1747(3) 0.1138(2) 0.35603(18) 0.0583(7) Uani 1 1 d . . .
H6 H 0.1721 0.1801 0.3675 0.070 Uiso 1 1 calc R . .
C7 C 0.1828(3) 0.1138(2) 0.26331(16) 0.0479(6) Uani 1 1 d . . .
C8 C 0.1919(3) 0.0132(2) 0.24734(18) 0.0534(7) Uani 1 1 d . . .
H8 H 0.2008 0.0104 0.1871 0.064 Uiso 1 1 calc R . .
C9 C 0.1804(3) 0.2184(2) 0.18844(17) 0.0489(6) Uani 1 1 d . . .
H9 H 0.2028 0.2744 0.2021 0.059 Uiso 1 1 calc R . .
C10 C 0.1485(3) 0.2400(2) 0.10184(17) 0.0482(6) Uani 1 1 d . . .
H10 H 0.1205 0.1859 0.0893 0.058 Uiso 1 1 calc R . .
C11 C 0.1538(2) 0.34065(19) 0.02564(16) 0.0419(6) Uani 1 1 d . . .
C12 C 0.1097(3) 0.3651(2) -0.05902(16) 0.0455(6) Uani 1 1 d . . .
H12 H 0.0671 0.3184 -0.0704 0.055 Uiso 1 1 calc R . .
C13 C 0.1273(2) 0.46124(19) -0.13119(16) 0.0431(6) Uani 1 1 d . . .
C14 C 0.1920(3) 0.52861(19) -0.10775(17) 0.0450(6) Uani 1 1 d . . .
H14 H 0.2072 0.5921 -0.1530 0.054 Uiso 1 1 calc R . .
C15 C 0.2318(2) 0.50268(19) -0.02126(17) 0.0426(6) Uani 1 1 d . . .
C16 C 0.2973(3) 0.5650(2) 0.00923(18) 0.0487(6) Uani 1 1 d . . .
H16 H 0.3150 0.6284 -0.0347 0.058 Uiso 1 1 calc R . .
C17 C 0.3356(3) 0.5404(2) 0.09535(18) 0.0487(6) Uani 1 1 d . . .
H17 H 0.3142 0.4786 0.1393 0.058 Uiso 1 1 calc R . .
C18 C 0.4066(3) 0.5994(2) 0.12775(17) 0.0474(6) Uani 1 1 d . . .
C19 C 0.4451(3) 0.5565(2) 0.22018(19) 0.0582(7) Uani 1 1 d . . .
H19 H 0.4225 0.4923 0.2587 0.070 Uiso 1 1 calc R . .
C20 C 0.5146(3) 0.6058(3) 0.2554(2) 0.0641(8) Uani 1 1 d . . .
H20 H 0.5409 0.5749 0.3164 0.077 Uiso 1 1 calc R . .
C21 C 0.5449(3) 0.7029(2) 0.1981(2) 0.0562(7) Uani 1 1 d . . .
C22 C 0.5084(3) 0.7482(2) 0.1046(2) 0.0515(6) Uani 1 1 d . . .
C23 C 0.4401(3) 0.6953(2) 0.07041(18) 0.0485(6) Uani 1 1 d . . .
H23 H 0.4167 0.7240 0.0088 0.058 Uiso 1 1 calc R . .
C24 C 0.5550(3) 0.8475(2) 0.0672(2) 0.0654(8) Uani 1 1 d . . .
H24 H 0.5453 0.8960 0.0068 0.078 Uiso 1 1 calc R . .
C25 C 0.6145(4) 0.8577(3) 0.1339(3) 0.0725(9) Uani 1 1 d . . .
H25 H 0.6532 0.9151 0.1274 0.087 Uiso 1 1 calc R . .
C26 C 0.0854(3) 0.4870(2) -0.22108(17) 0.0503(6) Uani 1 1 d . . .
C27 C 0.0195(3) 0.4202(3) -0.24366(19) 0.0629(8) Uani 1 1 d . . .
C28 C 0.1152(3) 0.5783(3) -0.2929(2) 0.0624(8) Uani 1 1 d . . .
C29 C 0.8041(5) 0.1346(5) 0.2186(4) 0.1248(17) Uani 1 1 d . . .
H29A H 0.8093 0.1984 0.2351 0.150 Uiso 1 1 calc R . .
H29B H 0.8906 0.1097 0.1803 0.150 Uiso 1 1 calc R . .
C30 C 0.8059(5) 0.0458(6) 0.2974(4) 0.153(3) Uani 1 1 d . . .
H30A H 0.8874 0.0317 0.3323 0.183 Uiso 1 1 calc R . .
H30B H 0.8229 -0.0232 0.2804 0.183 Uiso 1 1 calc R . .
C31 C 0.5597(5) 0.0980(6) 0.3027(5) 0.155(2) Uani 1 1 d . . .
H31A H 0.5580 0.0315 0.2884 0.186 Uiso 1 1 calc R . .
H31B H 0.4720 0.1230 0.3399 0.186 Uiso 1 1 calc R . .
C32 C 0.5562(6) 0.1845(8) 0.2219(5) 0.184(3) Uani 1 1 d . . .
H32A H 0.5273 0.2566 0.2365 0.221 Uiso 1 1 calc R . .
H32B H 0.4813 0.1902 0.1854 0.221 Uiso 1 1 calc R . .
C33 C 0.4465(8) 0.3141(9) 0.4636(5) 0.198(4) Uani 1 1 d . . .
H33A H 0.4411 0.3848 0.4742 0.238 Uiso 1 1 calc R . .
H33B H 0.5362 0.2898 0.4277 0.238 Uiso 1 1 calc R . .
C34 C 0.4519(5) 0.2288(7) 0.5493(4) 0.151(2) Uani 1 1 d . . .
H34A H 0.4682 0.1557 0.5392 0.181 Uiso 1 1 calc R . .
H34B H 0.5331 0.2200 0.5822 0.181 Uiso 1 1 calc R . .
C35 C 0.2021(5) 0.2801(6) 0.5540(4) 0.1317(18) Uani 1 1 d . . .
H35A H 0.1136 0.3051 0.5907 0.158 Uiso 1 1 calc R . .
H35B H 0.2057 0.2100 0.5432 0.158 Uiso 1 1 calc R . .
C36 C 0.1990(7) 0.3670(5) 0.4680(5) 0.146(2) Uani 1 1 d . . .
H36A H 0.1845 0.4393 0.4790 0.176 Uiso 1 1 calc R . .
H36B H 0.1178 0.3778 0.4343 0.176 Uiso 1 1 calc R . .
C37 C -0.0538(4) 0.1127(3) 0.9498(3) 0.0921(11) Uani 1 1 d . . .
H37A H -0.0150 0.1096 0.8882 0.110 Uiso 1 1 calc R . .
H37B H -0.1120 0.1920 0.9459 0.110 Uiso 1 1 calc R . .
C38 C 0.1453(4) -0.0400(3) 1.0149(3) 0.0843(10) Uani 1 1 d . . .
H38A H 0.2236 -0.0662 1.0560 0.101 Uiso 1 1 calc R . .
H38B H 0.1882 -0.0460 0.9546 0.101 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.358(3) . ?
O1 C15 1.379(3) . ?
O2 C29 1.364(5) . ?
O2 C32 1.393(6) . ?
O3 C31 1.386(6) . ?
O3 C30 1.404(6) . ?
O4 C33 1.368(7) . ?
O4 C36 1.434(7) . ?
O5 C34 1.393(5) . ?
O5 C35 1.410(5) . ?
O6 C38 1.403(4) . ?
O6 C37 1.415(4) . ?
N1 C1 1.347(5) . ?
N1 C4 1.368(4) . ?
N1 H1A 0.8600 . ?
N2 C21 1.370(4) . ?
N2 C25 1.372(4) . ?
N2 H2A 0.8600 . ?
N3 C27 1.142(4) . ?
N4 C28 1.145(4) . ?
C1 C2 1.342(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.446(4) . ?
C2 H2 0.9300 . ?
C3 C8 1.384(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.382(5) . ?
C5 C6 1.365(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C9 1.458(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.334(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.451(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.342(3) . ?
C12 C13 1.415(3) . ?
C12 H12 0.9300 . ?
C13 C26 1.407(3) . ?
C13 C14 1.419(3) . ?
C14 C15 1.349(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.430(3) . ?
C16 C17 1.341(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.451(4) . ?
C17 H17 0.9300 . ?
C18 C23 1.386(3) . ?
C18 C19 1.406(4) . ?
C19 C20 1.364(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.414(4) . ?
C22 C23 1.384(4) . ?
C22 C24 1.439(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.330(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C28 1.413(4) . ?
C26 C27 1.414(4) . ?
C29 C30 1.366(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.367(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.407(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.422(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.460(5) 2_557 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C37 1.460(5) 2_557 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C15 119.23(18) . . ?
C29 O2 C32 112.3(4) . . ?
C31 O3 C30 108.9(4) . . ?
C33 O4 C36 109.1(5) . . ?
C34 O5 C35 110.7(4) . . ?
C38 O6 C37 109.7(3) . . ?
C1 N1 C4 109.6(3) . . ?
C1 N1 H1A 125.2 . . ?
C4 N1 H1A 125.2 . . ?
C21 N2 C25 109.1(2) . . ?
C21 N2 H2A 125.4 . . ?
C25 N2 H2A 125.4 . . ?
C2 C1 N1 111.0(3) . . ?
C2 C1 H1 124.5 . . ?
N1 C1 H1 124.5 . . ?
C1 C2 C3 105.8(3) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 C2 134.1(3) . . ?
C4 C3 C2 106.8(3) . . ?
N1 C4 C5 131.6(3) . . ?
N1 C4 C3 106.7(3) . . ?
C5 C4 C3 121.7(2) . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C9 122.3(2) . . ?
C6 C7 C9 119.6(2) . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C7 125.0(2) . . ?
C10 C9 H9 117.5 . . ?
C7 C9 H9 117.5 . . ?
C9 C10 C11 125.5(2) . . ?
C9 C10 H10 117.2 . . ?
C11 C10 H10 117.2 . . ?
C12 C11 O1 122.1(2) . . ?
C12 C11 C10 124.4(2) . . ?
O1 C11 C10 113.5(2) . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C26 C13 C12 121.8(2) . . ?
C26 C13 C14 122.2(2) . . ?
C12 C13 C14 116.0(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 O1 120.4(2) . . ?
C14 C15 C16 125.8(2) . . ?
O1 C15 C16 113.9(2) . . ?
C17 C16 C15 126.0(2) . . ?
C17 C16 H16 117.0 . . ?
C15 C16 H16 117.0 . . ?
C16 C17 C18 127.3(2) . . ?
C16 C17 H17 116.3 . . ?
C18 C17 H17 116.3 . . ?
C23 C18 C19 118.9(2) . . ?
C23 C18 C17 122.3(2) . . ?
C19 C18 C17 118.8(2) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.4(3) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N2 C21 C20 131.7(3) . . ?
N2 C21 C22 107.4(2) . . ?
C20 C21 C22 120.9(3) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C24 135.1(3) . . ?
C21 C22 C24 105.5(3) . . ?
C18 C23 C22 120.1(2) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C22 108.1(3) . . ?
C25 C24 H24 125.9 . . ?
C22 C24 H24 125.9 . . ?
C24 C25 N2 109.8(3) . . ?
C24 C25 H25 125.1 . . ?
N2 C25 H25 125.1 . . ?
C13 C26 C28 120.1(2) . . ?
C13 C26 C27 121.9(2) . . ?
C28 C26 C27 118.0(2) . . ?
N3 C27 C26 178.8(3) . . ?
N4 C28 C26 178.8(3) . . ?
O2 C29 C30 115.2(4) . . ?
O2 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
O2 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 O3 115.2(5) . . ?
C29 C30 H30A 108.5 . . ?
O3 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
O3 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 O3 115.4(5) . . ?
C32 C31 H31A 108.4 . . ?
O3 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
O3 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 O2 116.4(5) . . ?
C31 C32 H32A 108.2 . . ?
O2 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
O2 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
O4 C33 C34 113.9(5) . . ?
O4 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
O4 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O5 C34 C33 111.6(5) . . ?
O5 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
O5 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O5 C35 C36 111.2(5) . . ?
O5 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O5 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 O4 111.4(4) . . ?
C35 C36 H36A 109.3 . . ?
O4 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
O4 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
O6 C37 C38 110.6(3) . 2_557 ?
O6 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 2_557 . ?
O6 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 2_557 . ?
H37A C37 H37B 108.1 . . ?
O6 C38 C37 110.1(3) . 2_557 ?
O6 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 2_557 . ?
O6 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 2_557 . ?
H38A C38 H38B 108.2 . . ?

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
C4 N1 C1 C2 1.1(4) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C8 -177.0(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 N1 C4 C5 179.8(3) . . . . ?
C1 N1 C4 C3 -1.1(3) . . . . ?
C8 C3 C4 N1 178.2(2) . . . . ?
C2 C3 C4 N1 0.7(3) . . . . ?
C8 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
N1 C4 C5 C6 -178.6(3) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 -2.4(4) . . . . ?
C5 C6 C7 C9 177.2(3) . . . . ?
C6 C7 C8 C3 2.2(4) . . . . ?
C9 C7 C8 C3 -177.4(2) . . . . ?
C4 C3 C8 C7 0.1(4) . . . . ?
C2 C3 C8 C7 176.9(3) . . . . ?
C8 C7 C9 C10 18.5(4) . . . . ?
C6 C7 C9 C10 -161.1(3) . . . . ?
C7 C9 C10 C11 -176.3(2) . . . . ?
C15 O1 C11 C12 -2.6(3) . . . . ?
C15 O1 C11 C10 175.82(19) . . . . ?
C9 C10 C11 C12 -174.2(2) . . . . ?
C9 C10 C11 O1 7.4(4) . . . . ?
O1 C11 C12 C13 2.4(4) . . . . ?
C10 C11 C12 C13 -175.8(2) . . . . ?
C11 C12 C13 C26 178.4(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C26 C13 C14 C15 -179.9(2) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 O1 0.7(4) . . . . ?
C13 C14 C15 C16 -179.9(2) . . . . ?
C11 O1 C15 C14 1.0(3) . . . . ?
C11 O1 C15 C16 -178.4(2) . . . . ?
C14 C15 C16 C17 179.2(2) . . . . ?
O1 C15 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 C18 177.7(2) . . . . ?
C16 C17 C18 C23 2.3(4) . . . . ?
C16 C17 C18 C19 -176.6(3) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 C20 178.8(3) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C25 N2 C21 C20 -180.0(3) . . . . ?
C25 N2 C21 C22 0.6(3) . . . . ?
C19 C20 C21 N2 179.0(3) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
N2 C21 C22 C23 -179.9(2) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
N2 C21 C22 C24 -0.6(3) . . . . ?
C20 C21 C22 C24 179.9(3) . . . . ?
C19 C18 C23 C22 -1.0(4) . . . . ?
C17 C18 C23 C22 -179.8(2) . . . . ?
C21 C22 C23 C18 0.7(4) . . . . ?
C24 C22 C23 C18 -178.3(3) . . . . ?
C23 C22 C24 C25 179.5(3) . . . . ?
C21 C22 C24 C25 0.4(3) . . . . ?
C22 C24 C25 N2 0.0(4) . . . . ?
C21 N2 C25 C24 -0.4(4) . . . . ?
C12 C13 C26 C28 -175.0(2) . . . . ?
C14 C13 C26 C28 3.9(4) . . . . ?
C12 C13 C26 C27 1.8(4) . . . . ?
C14 C13 C26 C27 -179.3(3) . . . . ?
C13 C26 C27 N3 32(19) . . . . ?
C28 C26 C27 N3 -151(18) . . . . ?
C13 C26 C28 N4 53(16) . . . . ?
C27 C26 C28 N4 -124(16) . . . . ?
C32 O2 C29 C30 43.5(8) . . . . ?
O2 C29 C30 O3 -50.7(8) . . . . ?
C31 O3 C30 C29 50.9(8) . . . . ?
C30 O3 C31 C32 -48.3(9) . . . . ?
O3 C31 C32 O2 46.1(10) . . . . ?
C29 O2 C32 C31 -41.5(10) . . . . ?
C36 O4 C33 C34 55.4(9) . . . . ?
C35 O5 C34 C33 53.9(8) . . . . ?
O4 C33 C34 O5 -56.3(9) . . . . ?
C34 O5 C35 C36 -54.7(7) . . . . ?
O5 C35 C36 O4 55.6(7) . . . . ?
C33 O4 C36 C35 -55.0(8) . . . . ?
C38 O6 C37 C38 58.4(5) . . . 2_557 ?
C37 O6 C38 C37 -58.1(5) . . . 2_557 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O5 0.86 2.03 2.878(4) 167.9 2_666
N1 H1A N4 0.86 2.24 2.952(4) 140.3 1_546

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1554482'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 N4 O6'
_chemical_formula_weight         646.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4610(14)
_cell_length_b                   12.7008(17)
_cell_length_c                   14.931(3)
_cell_angle_alpha                101.290(3)
_cell_angle_beta                 103.112(3)
_cell_angle_gamma                109.122(2)
_cell_volume                     1745.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2447
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.33

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13631
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6740
_reflns_number_gt                3562
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6740
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.2363
_refine_ls_wR_factor_gt          0.2047
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.03583(17) 0.06295(15) 0.41016(12) 0.0513(5) Uani 1 1 d . . .
O2 O 0.7997(3) 0.2235(3) 0.3124(2) 0.1027(9) Uani 1 1 d . . .
O3 O 1.0519(4) 0.3924(4) 0.3134(4) 0.1479(14) Uani 1 1 d . . .
O4 O 0.7942(3) 0.8137(2) 1.04794(17) 0.0936(8) Uani 1 1 d . . .
O5 O 0.6330(3) 0.6500(2) 0.86946(19) 0.1027(9) Uani 1 1 d . . .
O6 O 0.5960(6) 0.4621(6) 0.5476(5) 0.233(3) Uani 1 1 d . . .
N1 N 0.3418(3) 0.4866(2) 0.77421(18) 0.0688(7) Uani 1 1 d . . .
H1 H 0.4277 0.5369 0.8026 0.083 Uiso 1 1 calc R . .
N2 N 0.5018(3) 0.0916(2) 0.28189(19) 0.0678(7) Uani 1 1 d . . .
H2 H 0.5932 0.1256 0.3003 0.081 Uiso 1 1 calc R . .
N3 N -0.6224(3) -0.1710(3) 0.4156(3) 0.0951(10) Uani 1 1 d . . .
N4 N -0.5601(3) -0.3320(3) 0.1477(2) 0.0899(10) Uani 1 1 d . . .
C1 C 0.2979(3) 0.4024(3) 0.6896(2) 0.0624(8) Uani 1 1 d . . .
H1A H 0.3566 0.3897 0.6540 0.075 Uiso 1 1 calc R . .
C2 C 0.2286(3) 0.4794(2) 0.80752(19) 0.0583(7) Uani 1 1 d . . .
C3 C 0.2215(4) 0.5453(3) 0.8907(2) 0.0755(10) Uani 1 1 d . . .
H3 H 0.3027 0.6058 0.9347 0.091 Uiso 1 1 calc R . .
C4 C 0.0925(4) 0.5194(3) 0.9064(2) 0.0810(10) Uani 1 1 d . . .
H4 H 0.0861 0.5635 0.9616 0.097 Uiso 1 1 calc R . .
C5 C -0.0288(4) 0.4288(3) 0.8421(2) 0.0787(10) Uani 1 1 d . . .
H5 H -0.1150 0.4125 0.8549 0.094 Uiso 1 1 calc R . .
C6 C -0.0234(3) 0.3623(3) 0.7591(2) 0.0655(8) Uani 1 1 d . . .
H6 H -0.1057 0.3022 0.7158 0.079 Uiso 1 1 calc R . .
C7 C 0.1075(3) 0.3861(2) 0.74072(18) 0.0511(7) Uani 1 1 d . . .
C8 C 0.1541(3) 0.3383(2) 0.66403(19) 0.0506(7) Uani 1 1 d . . .
C9 C 0.0785(3) 0.2417(2) 0.57824(18) 0.0520(7) Uani 1 1 d . . .
H9 H 0.1320 0.2270 0.5391 0.062 Uiso 1 1 calc R . .
C10 C -0.0592(3) 0.1702(2) 0.54747(18) 0.0509(7) Uani 1 1 d . . .
H10 H -0.1160 0.1836 0.5845 0.061 Uiso 1 1 calc R . .
C11 C -0.1248(3) 0.0742(2) 0.46096(17) 0.0469(6) Uani 1 1 d . . .
C12 C -0.2639(3) -0.0019(2) 0.42967(18) 0.0499(7) Uani 1 1 d . . .
H12 H -0.3228 0.0060 0.4665 0.060 Uiso 1 1 calc R . .
C13 C -0.3199(3) -0.0926(2) 0.34203(19) 0.0480(6) Uani 1 1 d . . .
C14 C -0.2242(3) -0.0955(2) 0.28837(18) 0.0524(7) Uani 1 1 d . . .
H14 H -0.2575 -0.1495 0.2279 0.063 Uiso 1 1 calc R . .
C15 C -0.0854(3) -0.0212(2) 0.32353(17) 0.0493(6) Uani 1 1 d . . .
C16 C 0.0216(3) -0.0228(2) 0.27906(19) 0.0544(7) Uani 1 1 d . . .
H16 H -0.0076 -0.0724 0.2170 0.065 Uiso 1 1 calc R . .
C17 C 0.1618(3) 0.0424(2) 0.32070(19) 0.0537(7) Uani 1 1 d . . .
H17 H 0.1874 0.0943 0.3813 0.064 Uiso 1 1 calc R . .
C18 C 0.2765(3) 0.0420(2) 0.28364(19) 0.0517(7) Uani 1 1 d . . .
C19 C 0.4175(3) 0.1113(3) 0.3337(2) 0.0637(8) Uani 1 1 d . . .
H19 H 0.4499 0.1642 0.3946 0.076 Uiso 1 1 calc R . .
C20 C 0.4199(3) 0.0093(3) 0.1954(2) 0.0565(7) Uani 1 1 d . . .
C21 C 0.2762(3) -0.0248(2) 0.19351(19) 0.0503(6) Uani 1 1 d . . .
C22 C 0.1719(3) -0.1090(3) 0.1113(2) 0.0625(8) Uani 1 1 d . . .
H22 H 0.0761 -0.1336 0.1071 0.075 Uiso 1 1 calc R . .
C23 C 0.2128(4) -0.1550(3) 0.0366(2) 0.0741(9) Uani 1 1 d . . .
H23 H 0.1434 -0.2113 -0.0179 0.089 Uiso 1 1 calc R . .
C24 C 0.3535(4) -0.1201(3) 0.0402(3) 0.0759(9) Uani 1 1 d . . .
H24 H 0.3771 -0.1529 -0.0118 0.091 Uiso 1 1 calc R . .
C25 C 0.4594(4) -0.0377(3) 0.1194(3) 0.0701(9) Uani 1 1 d . . .
H25 H 0.5546 -0.0140 0.1220 0.084 Uiso 1 1 calc R . .
C26 C -0.5513(3) -0.1720(3) 0.3677(2) 0.0653(8) Uani 1 1 d . . .
C27 C -0.4603(3) -0.1736(2) 0.3104(2) 0.0544(7) Uani 1 1 d . . .
C28 C -0.5167(3) -0.2623(3) 0.2199(2) 0.0624(8) Uani 1 1 d . . .
C29 C 0.8533(5) 0.2151(5) 0.2349(3) 0.1102(14) Uani 1 1 d . . .
H29A H 0.8069 0.2453 0.1883 0.132 Uiso 1 1 calc R . .
H29B H 0.8300 0.1336 0.2040 0.132 Uiso 1 1 calc R . .
C30 C 1.0055(5) 0.2779(6) 0.2628(5) 0.1329(18) Uani 1 1 d . . .
H30A H 1.0520 0.2399 0.3017 0.159 Uiso 1 1 calc R . .
H30B H 1.0344 0.2734 0.2054 0.159 Uiso 1 1 calc R . .
C31 C 1.0004(5) 0.4053(5) 0.3891(4) 0.1242(17) Uani 1 1 d . . .
H31A H 1.0231 0.4875 0.4164 0.149 Uiso 1 1 calc R . .
H31B H 1.0492 0.3793 0.4381 0.149 Uiso 1 1 calc R . .
C32 C 0.8458(5) 0.3413(4) 0.3652(4) 0.1193(16) Uani 1 1 d . . .
H32A H 0.8211 0.3452 0.4242 0.143 Uiso 1 1 calc R . .
H32B H 0.7960 0.3788 0.3280 0.143 Uiso 1 1 calc R . .
C33 C 0.7545(5) 0.6952(4) 1.0347(3) 0.1104(15) Uani 1 1 d . . .
H33A H 0.6669 0.6657 1.0502 0.132 Uiso 1 1 calc R . .
H33B H 0.8275 0.6828 1.0794 0.132 Uiso 1 1 calc R . .
C34 C 0.7338(6) 0.6306(4) 0.9410(3) 0.1225(18) Uani 1 1 d . . .
H34A H 0.6997 0.5483 0.9364 0.147 Uiso 1 1 calc R . .
H34B H 0.8243 0.6520 0.9282 0.147 Uiso 1 1 calc R . .
C35 C 0.6745(6) 0.7700(4) 0.8814(3) 0.1213(18) Uani 1 1 d . . .
H35A H 0.7619 0.7986 0.8654 0.146 Uiso 1 1 calc R . .
H35B H 0.6015 0.7828 0.8371 0.146 Uiso 1 1 calc R . .
C36 C 0.6961(6) 0.8331(4) 0.9747(4) 0.1229(17) Uani 1 1 d . . .
H36A H 0.6051 0.8128 0.9869 0.147 Uiso 1 1 calc R . .
H36B H 0.7315 0.9155 0.9797 0.147 Uiso 1 1 calc R . .
C37 C 0.4612(4) 0.3860(3) 0.5064(3) 0.0819(10) Uani 1 1 d . . .
H37A H 0.4077 0.3901 0.5513 0.098 Uiso 1 1 calc R . .
H37B H 0.4582 0.3075 0.4881 0.098 Uiso 1 1 calc R . .
C38 C 0.4035(6) 0.4120(5) 0.4284(6) 0.163(3) Uani 1 1 d . . .
H38A H 0.3060 0.3560 0.3975 0.196 Uiso 1 1 calc R . .
H38B H 0.4560 0.4050 0.3833 0.196 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.351(3) . ?
O1 C15 1.369(3) . ?
O2 C29 1.396(5) . ?
O2 C32 1.409(5) . ?
O3 C31 1.362(6) . ?
O3 C30 1.364(6) . ?
O4 C33 1.384(5) . ?
O4 C36 1.439(5) . ?
O5 C35 1.403(5) . ?
O5 C34 1.441(5) . ?
O6 C37 1.335(7) . ?
O6 C38 1.566(8) 2_666 ?
N1 C1 1.355(4) . ?
N1 C2 1.368(4) . ?
N1 H1 0.8600 . ?
N2 C19 1.347(4) . ?
N2 C20 1.371(4) . ?
N2 H2 0.8600 . ?
N3 C26 1.143(4) . ?
N4 C28 1.137(4) . ?
C1 C8 1.374(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.387(4) . ?
C2 C7 1.409(4) . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.446(4) . ?
C8 C9 1.436(4) . ?
C9 C10 1.338(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.435(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(4) . ?
C12 C13 1.415(4) . ?
C12 H12 0.9300 . ?
C13 C27 1.395(4) . ?
C13 C14 1.422(4) . ?
C14 C15 1.355(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.429(4) . ?
C16 C17 1.346(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.432(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(4) . ?
C18 C21 1.442(4) . ?
C19 H19 0.9300 . ?
C20 C25 1.386(4) . ?
C20 C21 1.414(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.419(4) . ?
C27 C28 1.432(4) . ?
C29 C30 1.443(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.472(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.405(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.391(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.338(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 O6 1.566(8) 2_666 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C15 120.6(2) . . ?
C29 O2 C32 110.1(4) . . ?
C31 O3 C30 111.5(5) . . ?
C33 O4 C36 109.5(3) . . ?
C35 O5 C34 109.6(3) . . ?
C37 O6 C38 108.3(5) . 2_666 ?
C1 N1 C2 109.6(2) . . ?
C1 N1 H1 125.2 . . ?
C2 N1 H1 125.2 . . ?
C19 N2 C20 109.7(2) . . ?
C19 N2 H2 125.1 . . ?
C20 N2 H2 125.1 . . ?
N1 C1 C8 110.2(3) . . ?
N1 C1 H1A 124.9 . . ?
C8 C1 H1A 124.9 . . ?
N1 C2 C3 130.6(3) . . ?
N1 C2 C7 107.8(2) . . ?
C3 C2 C7 121.7(3) . . ?
C4 C3 C2 118.5(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 C8 135.3(2) . . ?
C2 C7 C8 106.5(2) . . ?
C1 C8 C9 122.5(3) . . ?
C1 C8 C7 106.0(2) . . ?
C9 C8 C7 131.4(2) . . ?
C10 C9 C8 128.2(3) . . ?
C10 C9 H9 115.9 . . ?
C8 C9 H9 115.9 . . ?
C9 C10 C11 124.1(2) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
O1 C11 C12 120.8(2) . . ?
O1 C11 C10 114.1(2) . . ?
C12 C11 C10 125.1(2) . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C27 C13 C12 121.9(2) . . ?
C27 C13 C14 122.3(2) . . ?
C12 C13 C14 115.8(2) . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 O1 120.3(2) . . ?
C14 C15 C16 125.7(2) . . ?
O1 C15 C16 114.0(2) . . ?
C17 C16 C15 124.6(2) . . ?
C17 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C16 C17 C18 128.3(3) . . ?
C16 C17 H17 115.9 . . ?
C18 C17 H17 115.9 . . ?
C19 C18 C17 123.4(3) . . ?
C19 C18 C21 105.7(2) . . ?
C17 C18 C21 130.9(2) . . ?
N2 C19 C18 110.4(3) . . ?
N2 C19 H19 124.8 . . ?
C18 C19 H19 124.8 . . ?
N2 C20 C25 130.2(3) . . ?
N2 C20 C21 107.4(2) . . ?
C25 C20 C21 122.4(3) . . ?
C22 C21 C20 117.8(2) . . ?
C22 C21 C18 135.5(3) . . ?
C20 C21 C18 106.7(2) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 117.8(3) . . ?
C24 C25 H25 121.1 . . ?
C20 C25 H25 121.1 . . ?
N3 C26 C27 178.4(4) . . ?
C13 C27 C26 121.1(2) . . ?
C13 C27 C28 121.1(3) . . ?
C26 C27 C28 117.8(2) . . ?
N4 C28 C27 179.2(4) . . ?
O2 C29 C30 113.0(4) . . ?
O2 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
O2 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
O3 C30 C29 114.2(5) . . ?
O3 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
O3 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O3 C31 C32 114.8(5) . . ?
O3 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
O3 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
O2 C32 C31 112.6(4) . . ?
O2 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
O2 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O4 C33 C34 114.3(4) . . ?
O4 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
O4 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 O5 112.1(4) . . ?
C33 C34 H34A 109.2 . . ?
O5 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
O5 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 O5 112.7(4) . . ?
C36 C35 H35A 109.1 . . ?
O5 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
O5 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 O4 114.2(4) . . ?
C35 C36 H36A 108.7 . . ?
O4 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
O4 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
O6 C37 C38 108.7(5) . . ?
O6 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 O6 112.9(6) . 2_666 ?
C37 C38 H38A 109.0 . . ?
O6 C38 H38A 109.0 2_666 . ?
C37 C38 H38B 109.0 . . ?
O6 C38 H38B 109.0 2_666 . ?
H38A C38 H38B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C8 0.9(4) . . . . ?
C1 N1 C2 C3 179.2(3) . . . . ?
C1 N1 C2 C7 0.0(3) . . . . ?
N1 C2 C3 C4 179.8(3) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C2 -1.3(4) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
N1 C2 C7 C6 -179.3(3) . . . . ?
C3 C2 C7 C6 1.4(4) . . . . ?
N1 C2 C7 C8 -0.9(3) . . . . ?
C3 C2 C7 C8 179.9(3) . . . . ?
N1 C1 C8 C9 -179.0(3) . . . . ?
N1 C1 C8 C7 -1.4(3) . . . . ?
C6 C7 C8 C1 179.4(3) . . . . ?
C2 C7 C8 C1 1.4(3) . . . . ?
C6 C7 C8 C9 -3.3(5) . . . . ?
C2 C7 C8 C9 178.6(3) . . . . ?
C1 C8 C9 C10 177.2(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -178.8(3) . . . . ?
C15 O1 C11 C12 3.6(4) . . . . ?
C15 O1 C11 C10 -176.6(2) . . . . ?
C9 C10 C11 O1 -1.8(4) . . . . ?
C9 C10 C11 C12 178.0(3) . . . . ?
O1 C11 C12 C13 -1.7(4) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C11 C12 C13 C27 177.8(3) . . . . ?
C11 C12 C13 C14 -2.5(4) . . . . ?
C27 C13 C14 C15 -175.3(3) . . . . ?
C12 C13 C14 C15 5.0(4) . . . . ?
C13 C14 C15 O1 -3.4(4) . . . . ?
C13 C14 C15 C16 174.8(3) . . . . ?
C11 O1 C15 C14 -1.0(4) . . . . ?
C11 O1 C15 C16 -179.4(2) . . . . ?
C14 C15 C16 C17 -171.5(3) . . . . ?
O1 C15 C16 C17 6.8(4) . . . . ?
C15 C16 C17 C18 176.5(3) . . . . ?
C16 C17 C18 C19 -178.6(3) . . . . ?
C16 C17 C18 C21 0.9(5) . . . . ?
C20 N2 C19 C18 0.5(4) . . . . ?
C17 C18 C19 N2 179.2(3) . . . . ?
C21 C18 C19 N2 -0.4(3) . . . . ?
C19 N2 C20 C25 179.6(3) . . . . ?
C19 N2 C20 C21 -0.4(3) . . . . ?
N2 C20 C21 C22 179.9(3) . . . . ?
C25 C20 C21 C22 -0.1(4) . . . . ?
N2 C20 C21 C18 0.2(3) . . . . ?
C25 C20 C21 C18 -179.8(3) . . . . ?
C19 C18 C21 C22 -179.6(3) . . . . ?
C17 C18 C21 C22 0.8(5) . . . . ?
C19 C18 C21 C20 0.1(3) . . . . ?
C17 C18 C21 C20 -179.4(3) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C18 C21 C22 C23 179.9(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C20 -0.1(5) . . . . ?
N2 C20 C25 C24 180.0(3) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C12 C13 C27 C26 -3.4(4) . . . . ?
C14 C13 C27 C26 176.9(3) . . . . ?
C12 C13 C27 C28 177.7(3) . . . . ?
C14 C13 C27 C28 -2.0(4) . . . . ?
N3 C26 C27 C13 -56(14) . . . . ?
N3 C26 C27 C28 122(13) . . . . ?
C13 C27 C28 N4 -12(29) . . . . ?
C26 C27 C28 N4 169(100) . . . . ?
C32 O2 C29 C30 52.0(6) . . . . ?
C31 O3 C30 C29 51.3(7) . . . . ?
O2 C29 C30 O3 -54.2(7) . . . . ?
C30 O3 C31 C32 -49.3(7) . . . . ?
C29 O2 C32 C31 -49.5(6) . . . . ?
O3 C31 C32 O2 49.8(7) . . . . ?
C36 O4 C33 C34 51.6(6) . . . . ?
O4 C33 C34 O5 -54.8(6) . . . . ?
C35 O5 C34 C33 53.3(6) . . . . ?
C34 O5 C35 C36 -53.3(6) . . . . ?
O5 C35 C36 O4 54.0(7) . . . . ?
C33 O4 C36 C35 -51.2(6) . . . . ?
C38 O6 C37 C38 57.0(8) 2_666 . . . ?
O6 C37 C38 O6 -59.8(7) . . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.86 2.05 2.892(4) 164.2 .
N1 H1 O5 0.86 2.03 2.889(4) 177.6 .

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_cd16293
_database_code_depnum_ccdc_archive 'CCDC 1554483'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 N4 O'
_chemical_formula_weight         538.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.3257(12)
_cell_length_b                   12.1141(17)
_cell_length_c                   15.672(2)
_cell_angle_alpha                100.531(3)
_cell_angle_beta                 90.188(4)
_cell_angle_gamma                103.883(3)
_cell_volume                     1506.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    920
_cell_measurement_theta_min      4.791
_cell_measurement_theta_max      39.419

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8415
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.763
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5293
_reflns_number_gt                2692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.2614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5293
_refine_ls_number_parameters     409
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.3072(4) 0.6062(3) -0.00863(18) 0.0566(9) Uani 1 1 d . . . . .
N2 N 0.2613(6) 0.8125(3) 0.5401(2) 0.0980(14) Uani 1 1 d D . . . .
N3 N 0.0868(5) -0.0920(3) 0.0648(2) 0.0872(13) Uani 1 1 d . . . . .
N4 N 0.2607(5) -0.0250(3) 0.3365(2) 0.0937(13) Uani 1 1 d . . . . .
O1 O 0.0282(3) 0.3686(2) 0.24534(14) 0.0570(7) Uani 1 1 d . . . . .
C1 C -0.3125(4) 0.5141(3) -0.0754(2) 0.0539(10) Uani 1 1 d . . . . .
C2 C -0.3698(5) 0.4978(4) -0.1608(2) 0.0636(11) Uani 1 1 d . . . . .
H2 H -0.4153 0.5524 -0.1801 0.076 Uiso 1 1 calc R U . . .
C3 C -0.3574(5) 0.3987(4) -0.2161(2) 0.0713(12) Uani 1 1 d . . . . .
H3 H -0.3985 0.3843 -0.2734 0.086 Uiso 1 1 calc R U . . .
C4 C -0.2838(5) 0.3197(3) -0.1871(2) 0.0664(11) Uani 1 1 d . . . . .
H4 H -0.2726 0.2547 -0.2263 0.080 Uiso 1 1 calc R U . . .
C5 C -0.2273(5) 0.3351(3) -0.1024(2) 0.0582(10) Uani 1 1 d . . . . .
H5 H -0.1806 0.2805 -0.0840 0.070 Uiso 1 1 calc R U . . .
C6 C -0.2411(4) 0.4339(3) -0.0442(2) 0.0499(9) Uani 1 1 d . . . . .
C7 C -0.1964(4) 0.4811(3) 0.0460(2) 0.0536(10) Uani 1 1 d . . . . .
C8 C -0.2383(4) 0.5850(3) 0.0625(2) 0.0578(10) Uani 1 1 d . . . . .
H8 H -0.2213 0.6348 0.1162 0.069 Uiso 1 1 calc R U . . .
C9 C -0.1237(4) 0.4366(3) 0.1110(2) 0.0549(10) Uani 1 1 d . . . . .
H9 H -0.0974 0.4852 0.1650 0.066 Uiso 1 1 calc R U . . .
C10 C -0.0893(5) 0.3330(3) 0.1029(2) 0.0555(10) Uani 1 1 d . . . . .
H10 H -0.1182 0.2830 0.0497 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0122(4) 0.2918(3) 0.1683(2) 0.0519(10) Uani 1 1 d . . . . .
C12 C 0.0232(5) 0.1881(3) 0.1571(2) 0.0560(10) Uani 1 1 d . . . . .
H12 H -0.0035 0.1382 0.1037 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0999(5) 0.1523(3) 0.2243(2) 0.0542(10) Uani 1 1 d . . . . .
C14 C 0.1393(5) 0.2359(3) 0.3022(2) 0.0598(11) Uani 1 1 d . . . . .
H14 H 0.1901 0.2177 0.3489 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1060(5) 0.3400(3) 0.3109(2) 0.0535(10) Uani 1 1 d . . . . .
C16 C 0.1545(5) 0.4298(3) 0.3853(2) 0.0612(11) Uani 1 1 d . . . . .
H16 H 0.2023 0.4112 0.4328 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1382(5) 0.5377(3) 0.3936(2) 0.0617(11) Uani 1 1 d . . . . .
H17 H 0.0840 0.5545 0.3474 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1946(5) 0.6312(3) 0.4658(2) 0.0594(11) Uani 1 1 d . . . . .
C19 C 0.1946(6) 0.7426(4) 0.4645(2) 0.0916(16) Uani 1 1 d . . . . .
H19 H 0.1544 0.7677 0.4180 0.110 Uiso 1 1 calc R U . . .
C20 C 0.3036(5) 0.7461(4) 0.5941(2) 0.0669(12) Uani 1 1 d . . . . .
C21 C 0.2661(5) 0.6323(3) 0.5497(2) 0.0579(11) Uani 1 1 d . . . . .
C22 C 0.3004(6) 0.5494(4) 0.5923(3) 0.0834(15) Uani 1 1 d . . . . .
H22 H 0.2771 0.4721 0.5649 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3694(6) 0.5828(4) 0.6756(3) 0.0966(17) Uani 1 1 d . . . . .
H23 H 0.3938 0.5272 0.7038 0.116 Uiso 1 1 calc R U . . .
C24 C 0.4031(6) 0.6956(4) 0.7181(3) 0.0855(15) Uani 1 1 d . . . . .
H24 H 0.4465 0.7148 0.7751 0.103 Uiso 1 1 calc R U . . .
C25 C 0.3741(6) 0.7800(4) 0.6781(3) 0.0818(14) Uani 1 1 d . . . . .
H25 H 0.4004 0.8572 0.7058 0.098 Uiso 1 1 calc R U . . .
C26 C 0.1381(5) 0.0443(3) 0.2129(2) 0.0569(10) Uani 1 1 d . . . . .
C27 C 0.1093(5) -0.0323(3) 0.1316(3) 0.0617(11) Uani 1 1 d . . . . .
C28 C 0.2070(5) 0.0065(3) 0.2814(3) 0.0676(12) Uani 1 1 d . . . . .
C29 C -0.3663(5) 0.7081(3) -0.0182(2) 0.0643(11) Uani 1 1 d . . . . .
H29A H -0.4806 0.6828 -0.0405 0.077 Uiso 1 1 calc R U . . .
H29B H -0.3016 0.7459 -0.0608 0.077 Uiso 1 1 calc R U . . .
C30 C -0.3557(5) 0.7943(3) 0.0648(2) 0.0656(11) Uani 1 1 d . . . . .
H30A H -0.2411 0.8218 0.0864 0.079 Uiso 1 1 calc R U . . .
H30B H -0.4186 0.7567 0.1079 0.079 Uiso 1 1 calc R U . . .
C31 C -0.4221(6) 0.8968(3) 0.0521(3) 0.0766(13) Uani 1 1 d . . . . .
H31A H -0.3574 0.9356 0.0100 0.092 Uiso 1 1 calc R U . . .
H31B H -0.5358 0.8691 0.0289 0.092 Uiso 1 1 calc R U . . .
C32 C -0.4159(6) 0.9824(4) 0.1358(3) 0.0958(16) Uani 1 1 d . . . . .
H32A H -0.4796 0.9443 0.1777 0.144 Uiso 1 1 calc R U . . .
H32B H -0.4611 1.0448 0.1252 0.144 Uiso 1 1 calc R U . . .
H32C H -0.3030 1.0125 0.1577 0.144 Uiso 1 1 calc R U . . .
C33 C 0.3098(17) 0.9467(9) 0.5583(9) 0.152(5) Uani 0.8 1 d D U P A 1
H33A H 0.4188 0.9745 0.5875 0.183 Uiso 0.8 1 calc R U P A 1
H33B H 0.3143 0.9741 0.5038 0.183 Uiso 0.8 1 calc R U P A 1
C34 C 0.1966(13) 0.9893(7) 0.6092(7) 0.114(3) Uani 0.8 1 d D U P A 1
H34A H 0.1800 0.9539 0.6603 0.137 Uiso 0.8 1 calc R U P A 1
H34B H 0.0911 0.9720 0.5770 0.137 Uiso 0.8 1 calc R U P A 1
C35 C 0.2684(13) 1.1292(8) 0.6380(7) 0.140(3) Uani 0.8 1 d D U P A 1
H35A H 0.1948 1.1587 0.6791 0.168 Uiso 0.8 1 calc R U P A 1
H35B H 0.3756 1.1440 0.6681 0.168 Uiso 0.8 1 calc R U P A 1
C36 C 0.2861(19) 1.1915(10) 0.5705(8) 0.198(6) Uani 0.7 1 d D . P A 1
H36A H 0.3583 1.1632 0.5290 0.297 Uiso 0.7 1 calc R U P A 1
H36B H 0.3326 1.2720 0.5935 0.297 Uiso 0.7 1 calc R U P A 1
H36C H 0.1796 1.1821 0.5425 0.297 Uiso 0.7 1 calc R U P A 1
C33' C 0.318(3) 0.9414(12) 0.5576(13) 0.024(5) Uani 0.2 1 d D U P A 2
H33C H 0.3649 0.9702 0.5070 0.029 Uiso 0.2 1 calc R U P A 2
H33D H 0.3981 0.9699 0.6065 0.029 Uiso 0.2 1 calc R U P A 2
C34' C 0.154(4) 0.973(3) 0.578(5) 0.24(4) Uani 0.2 1 d D U P A 2
H34C H 0.1089 0.9430 0.6290 0.286 Uiso 0.2 1 calc R U P A 2
H34D H 0.0737 0.9402 0.5297 0.286 Uiso 0.2 1 calc R U P A 2
C35' C 0.193(4) 1.113(3) 0.5970(19) 0.102(11) Uani 0.2 1 d D U P A 2
H35C H 0.3067 1.1374 0.5808 0.122 Uiso 0.2 1 calc R U P A 2
H35D H 0.1254 1.1307 0.5535 0.122 Uiso 0.2 1 calc R U P A 2
C36' C 0.180(3) 1.1992(18) 0.6810(14) 0.152(8) Uani 0.3 1 d D U P A 2
H36D H 0.1048 1.1603 0.7184 0.229 Uiso 0.3 1 calc R U P A 2
H36E H 0.1405 1.2618 0.6665 0.229 Uiso 0.3 1 calc R U P A 2
H36F H 0.2876 1.2292 0.7104 0.229 Uiso 0.3 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.346(4) . ?
N1 C1 1.376(4) . ?
N1 C29 1.465(4) . ?
N2 C19 1.354(5) . ?
N2 C20 1.366(5) . ?
N2 C33' 1.492(15) . ?
N2 C33 1.550(11) . ?
N3 C27 1.145(4) . ?
N4 C28 1.136(4) . ?
O1 C15 1.353(4) . ?
O1 C11 1.368(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.409(5) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.437(4) . ?
C7 C8 1.366(5) . ?
C7 C9 1.432(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.337(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.432(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.340(5) . ?
C12 C13 1.414(4) . ?
C12 H12 0.9300 . ?
C13 C26 1.400(5) . ?
C13 C14 1.417(5) . ?
C14 C15 1.338(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.425(5) . ?
C16 C17 1.329(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.434(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(5) . ?
C18 C21 1.437(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(5) . ?
C20 C25 1.389(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.374(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C28 1.411(5) . ?
C26 C27 1.415(5) . ?
C29 C30 1.500(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.519(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.508(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.371(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.633(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.397(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C33' C34' 1.53(2) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.62(2) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.547(18) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 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
C8 N1 C1 108.1(3) . . ?
C8 N1 C29 128.4(3) . . ?
C1 N1 C29 123.5(3) . . ?
C19 N2 C20 108.7(3) . . ?
C19 N2 C33' 127.2(8) . . ?
C20 N2 C33' 122.7(8) . . ?
C19 N2 C33 126.3(6) . . ?
C20 N2 C33 124.3(6) . . ?
C15 O1 C11 119.7(3) . . ?
N1 C1 C2 129.1(3) . . ?
N1 C1 C6 108.4(3) . . ?
C2 C1 C6 122.5(3) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 135.7(3) . . ?
C1 C6 C7 106.0(3) . . ?
C8 C7 C9 122.9(3) . . ?
C8 C7 C6 106.0(3) . . ?
C9 C7 C6 131.1(3) . . ?
N1 C8 C7 111.5(3) . . ?
N1 C8 H8 124.3 . . ?
C7 C8 H8 124.3 . . ?
C10 C9 C7 127.3(3) . . ?
C10 C9 H9 116.4 . . ?
C7 C9 H9 116.4 . . ?
C9 C10 C11 126.2(3) . . ?
C9 C10 H10 116.9 . . ?
C11 C10 H10 116.9 . . ?
C12 C11 O1 120.9(3) . . ?
C12 C11 C10 124.4(3) . . ?
O1 C11 C10 114.7(3) . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C26 C13 C12 122.1(3) . . ?
C26 C13 C14 123.2(3) . . ?
C12 C13 C14 114.6(3) . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 O1 120.6(3) . . ?
C14 C15 C16 124.4(3) . . ?
O1 C15 C16 115.0(3) . . ?
C17 C16 C15 126.4(3) . . ?
C17 C16 H16 116.8 . . ?
C15 C16 H16 116.8 . . ?
C16 C17 C18 127.3(3) . . ?
C16 C17 H17 116.3 . . ?
C18 C17 H17 116.3 . . ?
C19 C18 C17 123.8(3) . . ?
C19 C18 C21 105.7(3) . . ?
C17 C18 C21 130.5(3) . . ?
C18 C19 N2 110.8(3) . . ?
C18 C19 H19 124.6 . . ?
N2 C19 H19 124.6 . . ?
N2 C20 C21 107.8(3) . . ?
N2 C20 C25 129.0(4) . . ?
C21 C20 C25 123.2(4) . . ?
C22 C21 C20 117.6(3) . . ?
C22 C21 C18 135.3(3) . . ?
C20 C21 C18 107.1(3) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 117.2(4) . . ?
C24 C25 H25 121.4 . . ?
C20 C25 H25 121.4 . . ?
C13 C26 C28 122.0(3) . . ?
C13 C26 C27 121.2(3) . . ?
C28 C26 C27 116.8(3) . . ?
N3 C27 C26 178.3(5) . . ?
N4 C28 C26 179.2(5) . . ?
N1 C29 C30 113.8(3) . . ?
N1 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 111.9(3) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 112.1(3) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 110.3(9) . . ?
C34 C33 H33A 109.6 . . ?
N2 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
N2 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 108.0(9) . . ?
C33 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 C34 115.7(10) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C33' C34' 99.9(18) . . ?
N2 C33' H33C 111.8 . . ?
C34' C33' H33C 111.8 . . ?
N2 C33' H33D 111.8 . . ?
C34' C33' H33D 111.8 . . ?
H33C C33' H33D 109.5 . . ?
C33' C34' C35' 106(2) . . ?
C33' C34' H34C 110.5 . . ?
C35' C34' H34C 110.5 . . ?
C33' C34' H34D 110.5 . . ?
C35' C34' H34D 110.5 . . ?
H34C C34' H34D 108.7 . . ?
C36' C35' C34' 130(3) . . ?
C36' C35' H35C 104.7 . . ?
C34' C35' H35C 104.7 . . ?
C36' C35' H35D 104.7 . . ?
C34' C35' H35D 104.7 . . ?
H35C C35' H35D 105.7 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 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
C8 N1 C1 C2 -178.8(4) . . . . ?
C29 N1 C1 C2 0.3(6) . . . . ?
C8 N1 C1 C6 -1.0(4) . . . . ?
C29 N1 C1 C6 178.1(3) . . . . ?
N1 C1 C2 C3 178.2(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
N1 C1 C6 C5 -177.5(3) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
N1 C1 C6 C7 1.6(4) . . . . ?
C2 C1 C6 C7 179.5(4) . . . . ?
C5 C6 C7 C8 177.3(4) . . . . ?
C1 C6 C7 C8 -1.5(4) . . . . ?
C5 C6 C7 C9 -2.9(8) . . . . ?
C1 C6 C7 C9 178.2(4) . . . . ?
C1 N1 C8 C7 0.0(5) . . . . ?
C29 N1 C8 C7 -179.0(4) . . . . ?
C9 C7 C8 N1 -178.8(3) . . . . ?
C6 C7 C8 N1 0.9(5) . . . . ?
C8 C7 C9 C10 174.9(4) . . . . ?
C6 C7 C9 C10 -4.8(7) . . . . ?
C7 C9 C10 C11 178.1(4) . . . . ?
C15 O1 C11 C12 0.6(5) . . . . ?
C15 O1 C11 C10 -178.1(3) . . . . ?
C9 C10 C11 C12 -178.7(4) . . . . ?
C9 C10 C11 O1 -0.1(6) . . . . ?
O1 C11 C12 C13 1.4(6) . . . . ?
C10 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C26 -179.6(4) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C26 C13 C14 C15 178.0(4) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 O1 1.8(6) . . . . ?
C13 C14 C15 C16 -175.0(4) . . . . ?
C11 O1 C15 C14 -2.1(6) . . . . ?
C11 O1 C15 C16 175.0(3) . . . . ?
C14 C15 C16 C17 173.2(4) . . . . ?
O1 C15 C16 C17 -3.8(6) . . . . ?
C15 C16 C17 C18 -176.1(4) . . . . ?
C16 C17 C18 C19 170.1(5) . . . . ?
C16 C17 C18 C21 -7.1(8) . . . . ?
C17 C18 C19 N2 -177.3(4) . . . . ?
C21 C18 C19 N2 0.5(6) . . . . ?
C20 N2 C19 C18 -1.3(6) . . . . ?
C33' N2 C19 C18 165.3(12) . . . . ?
C33 N2 C19 C18 169.2(8) . . . . ?
C19 N2 C20 C21 1.6(5) . . . . ?
C33' N2 C20 C21 -165.8(11) . . . . ?
C33 N2 C20 C21 -169.1(7) . . . . ?
C19 N2 C20 C25 -179.4(5) . . . . ?
C33' N2 C20 C25 13.3(13) . . . . ?
C33 N2 C20 C25 9.9(10) . . . . ?
N2 C20 C21 C22 179.5(4) . . . . ?
C25 C20 C21 C22 0.4(7) . . . . ?
N2 C20 C21 C18 -1.3(5) . . . . ?
C25 C20 C21 C18 179.6(4) . . . . ?
C19 C18 C21 C22 179.5(5) . . . . ?
C17 C18 C21 C22 -2.9(8) . . . . ?
C19 C18 C21 C20 0.5(5) . . . . ?
C17 C18 C21 C20 178.1(4) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C18 C21 C22 C23 -179.0(5) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C23 C24 C25 -2.1(8) . . . . ?
C23 C24 C25 C20 2.3(8) . . . . ?
N2 C20 C25 C24 179.6(5) . . . . ?
C21 C20 C25 C24 -1.5(7) . . . . ?
C12 C13 C26 C28 -176.7(4) . . . . ?
C14 C13 C26 C28 5.5(7) . . . . ?
C12 C13 C26 C27 3.3(6) . . . . ?
C14 C13 C26 C27 -174.5(4) . . . . ?
C8 N1 C29 C30 -4.0(6) . . . . ?
C1 N1 C29 C30 177.1(4) . . . . ?
N1 C29 C30 C31 -178.6(4) . . . . ?
C29 C30 C31 C32 178.5(4) . . . . ?
C19 N2 C33 C34 105.2(11) . . . . ?
C20 N2 C33 C34 -85.7(11) . . . . ?
C33' N2 C33 C34 -146(22) . . . . ?
N2 C33 C34 C35 171.6(8) . . . . ?
C33 C34 C35 C36 64.3(14) . . . . ?
C19 N2 C33' C34' 84(3) . . . . ?
C20 N2 C33' C34' -111(3) . . . . ?
C33 N2 C33' C34' 10(21) . . . . ?
N2 C33' C34' C35' -179(3) . . . . ?
C33' C34' C35' C36' -116(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33B N4 0.97 2.66 3.586(14) 159.9 1_565
C12 H12 N3 0.93 2.65 3.504(5) 152.7 2
C33 H33B N4 0.97 2.66 3.586(14) 159.9 1_565
C12 H12 N3 0.93 2.65 3.504(5) 152.7 2
C33 H33B N4 0.97 2.66 3.586(14) 159.9 1_565
C12 H12 N3 0.93 2.65 3.504(5) 152.7 2
C12 H12 N3 0.93 2.65 3.504(5) 152.7 2
C33 H33B N4 0.97 2.66 3.586(14) 159.9 1_565

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_dm16487_0m
_database_code_depnum_ccdc_archive 'CCDC 1554485'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 N4 O'
_chemical_formula_weight         538.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'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                   39.856(3)
_cell_length_b                   8.1733(4)
_cell_length_c                   19.7806(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.633(2)
_cell_angle_gamma                90
_cell_volume                     6174.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1167
_cell_measurement_theta_min      4.627
_cell_measurement_theta_max      80.180

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20863
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         64.991
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             5158
_reflns_number_gt                1822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5158
_refine_ls_number_parameters     442
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2966
_refine_ls_wR_factor_gt          0.2138
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36571(16) 0.5567(8) 1.0805(3) 0.1499(19) Uani 1 1 d D . . . .
N2 N 0.36514(14) 0.9248(8) 0.7595(3) 0.1427(17) Uani 1 1 d D . . . .
N3 N 0.6663(2) 0.5735(10) 1.1734(6) 0.253(4) Uani 1 1 d . . . . .
N4 N 0.66508(19) 0.9290(10) 1.0041(6) 0.235(4) Uani 1 1 d . . . . .
O1 O 0.52321(8) 0.7555(3) 1.01084(15) 0.0930(9) Uani 1 1 d . . . . .
C1 C 0.37007(18) 0.6716(9) 1.0334(4) 0.145(2) Uani 1 1 d . . . . .
H1 H 0.3521 0.7342 1.0047 0.174 Uiso 1 1 calc R U . . .
C2 C 0.40400(16) 0.6819(6) 1.0344(3) 0.1106(15) Uani 1 1 d . . . . .
H2 H 0.4132 0.7519 1.0072 0.133 Uiso 1 1 calc R U . . .
C3 C 0.42317(16) 0.5661(5) 1.0846(2) 0.0965(14) Uani 1 1 d . . . . .
C4 C 0.39776(18) 0.4919(7) 1.1128(3) 0.1164(17) Uani 1 1 d . . . . .
C5 C 0.4077(2) 0.3735(8) 1.1661(3) 0.138(2) Uani 1 1 d . . . . .
H5 H 0.3911 0.3241 1.1843 0.166 Uiso 1 1 calc R U . . .
C6 C 0.4416(2) 0.3332(7) 1.1900(3) 0.133(2) Uani 1 1 d . . . . .
H6 H 0.4484 0.2550 1.2255 0.159 Uiso 1 1 calc R U . . .
C7 C 0.46693(15) 0.4038(6) 1.1640(2) 0.1049(15) Uani 1 1 d . . . . .
H7 H 0.4902 0.3728 1.1826 0.126 Uiso 1 1 calc R U . . .
C8 C 0.45828(14) 0.5201(5) 1.1105(2) 0.0883(13) Uani 1 1 d . . . . .
C9 C 0.48370(15) 0.5952(5) 1.0801(2) 0.0906(13) Uani 1 1 d . . . . .
H9 H 0.4745 0.6635 1.0416 0.109 Uiso 1 1 calc R U . . .
C10 C 0.51800(16) 0.5792(5) 1.1000(2) 0.0987(14) Uani 1 1 d . . . . .
H10 H 0.5279 0.5093 1.1375 0.118 Uiso 1 1 calc R U . . .
C11 C 0.54129(15) 0.6626(5) 1.0678(2) 0.0937(13) Uani 1 1 d . . . . .
C12 C 0.57671(16) 0.6604(6) 1.0879(3) 0.1105(16) Uani 1 1 d . . . . .
H12 H 0.5886 0.5956 1.1259 0.133 Uiso 1 1 calc R U . . .
C13 C 0.59636(17) 0.7559(6) 1.0517(3) 0.1134(16) Uani 1 1 d . . . . .
C14 C 0.57569(16) 0.8500(6) 0.9940(3) 0.1085(15) Uani 1 1 d . . . . .
H14 H 0.5871 0.9154 0.9689 0.130 Uiso 1 1 calc R U . . .
C15 C 0.54066(15) 0.8483(5) 0.9743(3) 0.0945(13) Uani 1 1 d . . . . .
C16 C 0.51715(15) 0.9313(5) 0.9152(2) 0.0977(14) Uani 1 1 d . . . . .
H16 H 0.5266 1.0036 0.8893 0.117 Uiso 1 1 calc R U . . .
C17 C 0.48302(15) 0.9105(5) 0.8959(2) 0.0885(12) Uani 1 1 d . . . . .
H17 H 0.4744 0.8397 0.9238 0.106 Uiso 1 1 calc R U . . .
C18 C 0.45699(14) 0.9834(5) 0.8368(2) 0.0883(12) Uani 1 1 d . . . . .
C19 C 0.46492(15) 1.1032(6) 0.7936(2) 0.1056(15) Uani 1 1 d . . . . .
H19 H 0.4879 1.1393 0.8022 0.127 Uiso 1 1 calc R U . . .
C20 C 0.4389(2) 1.1692(7) 0.7379(3) 0.127(2) Uani 1 1 d . . . . .
H20 H 0.4451 1.2492 0.7102 0.153 Uiso 1 1 calc R U . . .
C21 C 0.4048(2) 1.1217(8) 0.7222(3) 0.139(2) Uani 1 1 d . . . . .
H21 H 0.3877 1.1685 0.6850 0.166 Uiso 1 1 calc R U . . .
C22 C 0.39652(17) 1.0003(7) 0.7640(3) 0.1122(16) Uani 1 1 d . . . . .
C23 C 0.42210(15) 0.9307(6) 0.8207(2) 0.0957(13) Uani 1 1 d . . . . .
C24 C 0.40441(16) 0.8095(6) 0.8499(3) 0.1113(15) Uani 1 1 d . . . . .
H24 H 0.4145 0.7425 0.8884 0.134 Uiso 1 1 calc R U . . .
C25 C 0.37064(18) 0.8098(8) 0.8119(4) 0.141(2) Uani 1 1 d . . . . .
H25 H 0.3535 0.7419 0.8200 0.169 Uiso 1 1 calc R U . . .
C26 C 0.3346(5) 0.975(4) 0.7033(12) 0.220(5) Uani 0.5 1 d D U P A 1
H26A H 0.3383 1.0856 0.6894 0.264 Uiso 0.5 1 calc R U P A 1
H26B H 0.3326 0.9045 0.6629 0.264 Uiso 0.5 1 calc R U P A 1
C27 C 0.3025(4) 0.970(3) 0.7207(12) 0.224(5) Uani 0.5 1 d D U P A 1
H27A H 0.3059 1.0209 0.7664 0.268 Uiso 0.5 1 calc R U P A 1
H27B H 0.2963 0.8564 0.7249 0.268 Uiso 0.5 1 calc R U P A 1
C28 C 0.2717(4) 1.056(3) 0.6667(9) 0.226(5) Uani 0.5 1 d D U P A 1
H28A H 0.2818 1.1310 0.6401 0.271 Uiso 0.5 1 calc R U P A 1
H28B H 0.2595 0.9725 0.6339 0.271 Uiso 0.5 1 calc R U P A 1
C29 C 0.2442(8) 1.150(6) 0.690(2) 0.57(3) Uani 0.5 1 d D U P A 1
H29A H 0.2507 1.2238 0.7293 0.851 Uiso 0.5 1 d R U P A 1
H29B H 0.2332 1.0549 0.7029 0.851 Uiso 0.5 1 d R U P A 1
H29C H 0.2281 1.2032 0.6507 0.851 Uiso 0.5 1 d R U P A 1
C26' C 0.3303(5) 0.936(4) 0.7070(12) 0.236(7) Uani 0.5 1 d D U P A 2
H26C H 0.3172 0.8361 0.7078 0.283 Uiso 0.5 1 calc R U P A 2
H26D H 0.3330 0.9484 0.6600 0.283 Uiso 0.5 1 calc R U P A 2
C27' C 0.3115(5) 1.078(3) 0.7246(12) 0.243(7) Uani 0.5 1 d D U P A 2
H27C H 0.2942 1.1212 0.6834 0.291 Uiso 0.5 1 calc R U P A 2
H27D H 0.3274 1.1646 0.7472 0.291 Uiso 0.5 1 calc R U P A 2
C28' C 0.2942(5) 0.995(3) 0.7763(10) 0.250(7) Uani 0.5 1 d D U P A 2
H28C H 0.2954 1.0579 0.8185 0.300 Uiso 0.5 1 calc R U P A 2
H28D H 0.3014 0.8822 0.7877 0.300 Uiso 0.5 1 calc R U P A 2
C29' C 0.2596(5) 1.014(7) 0.717(2) 0.57(3) Uani 0.5 1 d D U P A 2
H29D H 0.2538 1.1199 0.6952 0.849 Uiso 0.5 1 d R U P A 2
H29E H 0.2418 0.9811 0.7378 0.849 Uiso 0.5 1 d R U P A 2
H29F H 0.2610 0.9361 0.6813 0.849 Uiso 0.5 1 d R U P A 2
C30 C 0.63209(19) 0.7532(9) 1.0713(4) 0.148(2) Uani 1 1 d . . . . .
C31 C 0.6516(2) 0.6553(11) 1.1280(6) 0.186(3) Uani 1 1 d . . . . .
C32 C 0.6503(2) 0.8491(11) 1.0353(6) 0.189(4) Uani 1 1 d . . . . .
C33 C 0.3337(5) 0.543(4) 1.1049(14) 0.254(7) Uani 0.5 1 d D U P B 1
H33A H 0.3281 0.6484 1.1217 0.304 Uiso 0.5 1 calc R U P B 1
H33B H 0.3374 0.4647 1.1431 0.304 Uiso 0.5 1 calc R U P B 1
C34 C 0.3046(5) 0.488(3) 1.0431(12) 0.257(7) Uani 0.5 1 d D U P B 1
H34A H 0.3131 0.3992 1.0200 0.308 Uiso 0.5 1 calc R U P B 1
H34B H 0.2984 0.5777 1.0097 0.308 Uiso 0.5 1 calc R U P B 1
C35 C 0.2697(6) 0.427(3) 1.0612(18) 0.261(7) Uani 0.5 1 d D U P B 1
H35A H 0.2543 0.3752 1.0199 0.313 Uiso 0.5 1 calc R U P B 1
H35B H 0.2761 0.3463 1.0985 0.313 Uiso 0.5 1 calc R U P B 1
C36 C 0.2496(12) 0.569(8) 1.085(4) 0.68(4) Uani 0.5 1 d D U P B 1
H36A H 0.2650 0.6616 1.0950 1.016 Uiso 0.5 1 d R U P B 1
H36B H 0.2421 0.5424 1.1257 1.016 Uiso 0.5 1 d R U P B 1
H36C H 0.2295 0.5940 1.0461 1.016 Uiso 0.5 1 d R U P B 1
C33' C 0.3327(5) 0.482(3) 1.0906(17) 0.238(7) Uani 0.5 1 d D U P B 2
H33C H 0.3245 0.3944 1.0569 0.285 Uiso 0.5 1 calc R U P B 2
H33D H 0.3375 0.4369 1.1377 0.285 Uiso 0.5 1 calc R U P B 2
C34' C 0.3073(6) 0.603(3) 1.0807(15) 0.244(7) Uani 0.5 1 d D U P B 2
H34C H 0.2969 0.6293 1.0313 0.293 Uiso 0.5 1 calc R U P B 2
H34D H 0.3160 0.7019 1.1071 0.293 Uiso 0.5 1 calc R U P B 2
C35' C 0.2818(5) 0.505(3) 1.1128(13) 0.252(7) Uani 0.5 1 d D U P B 2
H35C H 0.2863 0.3888 1.1174 0.303 Uiso 0.5 1 calc R U P B 2
H35D H 0.2788 0.5518 1.1558 0.303 Uiso 0.5 1 calc R U P B 2
C36' C 0.2532(8) 0.556(9) 1.045(3) 0.68(4) Uani 0.5 1 d D U P B 2
H36D H 0.2574 0.5075 1.0037 1.016 Uiso 0.5 1 d R U P B 2
H36E H 0.2524 0.6728 1.0398 1.016 Uiso 0.5 1 d R U P B 2
H36F H 0.2313 0.5171 1.0497 1.016 Uiso 0.5 1 d 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
N1 C4 1.362(7) . ?
N1 C1 1.369(7) . ?
N1 C33 1.493(16) . ?
N1 C33' 1.514(14) . ?
N2 C25 1.370(7) . ?
N2 C22 1.374(7) . ?
N2 C26 1.453(15) . ?
N2 C26' 1.479(17) . ?
N3 C31 1.137(10) . ?
N4 C32 1.166(10) . ?
O1 C15 1.367(5) . ?
O1 C11 1.379(5) . ?
C1 C2 1.350(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.426(6) . ?
C2 H2 0.9300 . ?
C3 C8 1.397(6) . ?
C3 C4 1.424(6) . ?
C4 C5 1.401(8) . ?
C5 C6 1.339(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.453(6) . ?
C9 C10 1.316(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.439(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(6) . ?
C12 C13 1.434(7) . ?
C12 H12 0.9300 . ?
C13 C30 1.365(8) . ?
C13 C14 1.427(7) . ?
C14 C15 1.338(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.442(6) . ?
C16 C17 1.314(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.450(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(6) . ?
C18 C23 1.403(6) . ?
C19 C20 1.387(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(6) . ?
C23 C24 1.431(6) . ?
C24 C25 1.341(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.417(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.546(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.514(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26' C27' 1.481(19) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' C28' 1.546(17) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' C29' 1.547(18) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30 C32 1.395(11) . ?
C30 C31 1.417(11) . ?
C33 C34 1.494(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.611(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.55(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C33' C34' 1.389(18) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.564(16) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.55(2) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9599 . ?

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
C4 N1 C1 107.6(5) . . ?
C4 N1 C33 126.4(13) . . ?
C1 N1 C33 123.9(13) . . ?
C4 N1 C33' 121.0(12) . . ?
C1 N1 C33' 130.6(13) . . ?
C25 N2 C22 108.3(5) . . ?
C25 N2 C26 133.6(13) . . ?
C22 N2 C26 118.1(13) . . ?
C25 N2 C26' 119.1(14) . . ?
C22 N2 C26' 132.2(13) . . ?
C15 O1 C11 120.8(4) . . ?
C2 C1 N1 110.8(6) . . ?
C2 C1 H1 124.6 . . ?
N1 C1 H1 124.6 . . ?
C1 C2 C3 107.7(5) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C8 C3 C4 119.5(5) . . ?
C8 C3 C2 135.6(5) . . ?
C4 C3 C2 104.9(5) . . ?
N1 C4 C5 130.3(6) . . ?
N1 C4 C3 109.1(6) . . ?
C5 C4 C3 120.6(6) . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 122.4(6) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 117.8(5) . . ?
C7 C8 C9 123.6(5) . . ?
C3 C8 C9 118.6(4) . . ?
C10 C9 C8 128.4(5) . . ?
C10 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
C9 C10 C11 124.5(5) . . ?
C9 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C12 C11 O1 120.3(5) . . ?
C12 C11 C10 128.0(5) . . ?
O1 C11 C10 111.7(5) . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C30 C13 C14 123.5(6) . . ?
C30 C13 C12 121.6(6) . . ?
C14 C13 C12 114.8(6) . . ?
C15 C14 C13 122.9(5) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 O1 119.9(5) . . ?
C14 C15 C16 127.8(5) . . ?
O1 C15 C16 112.3(5) . . ?
C17 C16 C15 123.6(5) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 C18 128.5(5) . . ?
C16 C17 H17 115.7 . . ?
C18 C17 H17 115.7 . . ?
C19 C18 C23 117.4(5) . . ?
C19 C18 C17 123.2(5) . . ?
C23 C18 C17 119.4(4) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 122.7(6) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 117.3(6) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
N2 C22 C21 130.5(6) . . ?
N2 C22 C23 108.0(5) . . ?
C21 C22 C23 121.5(6) . . ?
C18 C23 C22 120.2(5) . . ?
C18 C23 C24 133.8(5) . . ?
C22 C23 C24 105.9(5) . . ?
C25 C24 C23 107.7(5) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
C24 C25 N2 110.1(6) . . ?
C24 C25 H25 125.0 . . ?
N2 C25 H25 125.0 . . ?
C27 C26 N2 115.1(18) . . ?
C27 C26 H26A 108.5 . . ?
N2 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
N2 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 114.4(16) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 121(2) . . ?
C29 C28 H28A 106.9 . . ?
C27 C28 H28A 107.0 . . ?
C29 C28 H28B 107.0 . . ?
C27 C28 H28B 107.0 . . ?
H28A C28 H28B 106.7 . . ?
C28 C29 H29A 120.9 . . ?
C28 C29 H29B 95.4 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 111.0 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C26' C27' 108.5(18) . . ?
N2 C26' H26C 110.0 . . ?
C27' C26' H26C 110.0 . . ?
N2 C26' H26D 110.0 . . ?
C27' C26' H26D 110.0 . . ?
H26C C26' H26D 108.4 . . ?
C26' C27' C28' 99(2) . . ?
C26' C27' H27C 111.9 . . ?
C28' C27' H27C 111.9 . . ?
C26' C27' H27D 111.9 . . ?
C28' C27' H27D 111.9 . . ?
H27C C27' H27D 109.6 . . ?
C27' C28' C29' 85.3(12) . . ?
C27' C28' H28C 114.4 . . ?
C29' C28' H28C 114.4 . . ?
C27' C28' H28D 114.4 . . ?
C29' C28' H28D 114.4 . . ?
H28C C28' H28D 111.6 . . ?
C28' C29' H29D 118.6 . . ?
C28' C29' H29E 104.3 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 105.2 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C13 C30 C32 120.0(8) . . ?
C13 C30 C31 121.7(8) . . ?
C32 C30 C31 118.2(7) . . ?
N3 C31 C30 177.6(10) . . ?
N4 C32 C30 178.7(12) . . ?
N1 C33 C34 107.0(17) . . ?
N1 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
N1 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 115(2) . . ?
C33 C34 H34A 108.5 . . ?
C35 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
C35 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 C34 113(3) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 107.3 . . ?
C35 C36 H36B 113.4 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 107.7 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34' C33' N1 108.7(17) . . ?
C34' C33' H33C 110.0 . . ?
N1 C33' H33C 109.9 . . ?
C34' C33' H33D 110.0 . . ?
N1 C33' H33D 110.0 . . ?
H33C C33' H33D 108.3 . . ?
C33' C34' C35' 96.4(13) . . ?
C33' C34' H34C 112.5 . . ?
C35' C34' H34C 112.5 . . ?
C33' C34' H34D 112.5 . . ?
C35' C34' H34D 112.5 . . ?
H34C C34' H34D 110.0 . . ?
C36' C35' C34' 85.0(14) . . ?
C36' C35' H35C 114.5 . . ?
C34' C35' H35C 114.5 . . ?
C36' C35' H35D 114.5 . . ?
C34' C35' H35D 114.5 . . ?
H35C C35' H35D 111.6 . . ?
C35' C36' H36D 111.3 . . ?
C35' C36' H36E 110.4 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 106.7 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 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
C4 N1 C1 C2 0.2(8) . . . . ?
C33 N1 C1 C2 164.7(12) . . . . ?
C33' N1 C1 C2 -169.1(14) . . . . ?
N1 C1 C2 C3 0.5(7) . . . . ?
C1 C2 C3 C8 -178.7(5) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 N1 C4 C5 178.3(6) . . . . ?
C33 N1 C4 C5 14.3(16) . . . . ?
C33' N1 C4 C5 -11.2(16) . . . . ?
C1 N1 C4 C3 -0.9(7) . . . . ?
C33 N1 C4 C3 -164.8(13) . . . . ?
C33' N1 C4 C3 169.6(13) . . . . ?
C8 C3 C4 N1 179.3(4) . . . . ?
C2 C3 C4 N1 1.2(6) . . . . ?
C8 C3 C4 C5 0.0(7) . . . . ?
C2 C3 C4 C5 -178.1(5) . . . . ?
N1 C4 C5 C6 -178.5(6) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
C6 C7 C8 C3 1.3(6) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C4 C3 C8 C7 -0.9(6) . . . . ?
C2 C3 C8 C7 176.5(5) . . . . ?
C4 C3 C8 C9 178.9(4) . . . . ?
C2 C3 C8 C9 -3.7(7) . . . . ?
C7 C8 C9 C10 -5.9(7) . . . . ?
C3 C8 C9 C10 174.3(4) . . . . ?
C8 C9 C10 C11 -178.2(4) . . . . ?
C15 O1 C11 C12 -0.9(6) . . . . ?
C15 O1 C11 C10 177.9(3) . . . . ?
C9 C10 C11 C12 175.6(4) . . . . ?
C9 C10 C11 O1 -3.1(6) . . . . ?
O1 C11 C12 C13 1.2(6) . . . . ?
C10 C11 C12 C13 -177.4(4) . . . . ?
C11 C12 C13 C30 -179.4(5) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C30 C13 C14 C15 178.3(5) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 O1 1.0(7) . . . . ?
C13 C14 C15 C16 -176.7(4) . . . . ?
C11 O1 C15 C14 -0.2(6) . . . . ?
C11 O1 C15 C16 177.9(3) . . . . ?
C14 C15 C16 C17 173.4(4) . . . . ?
O1 C15 C16 C17 -4.5(6) . . . . ?
C15 C16 C17 C18 -178.3(4) . . . . ?
C16 C17 C18 C19 -6.0(7) . . . . ?
C16 C17 C18 C23 172.9(4) . . . . ?
C23 C18 C19 C20 1.3(6) . . . . ?
C17 C18 C19 C20 -179.8(4) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C19 C20 C21 C22 -0.9(9) . . . . ?
C25 N2 C22 C21 178.4(6) . . . . ?
C26 N2 C22 C21 -0.3(15) . . . . ?
C26' N2 C22 C21 5.4(17) . . . . ?
C25 N2 C22 C23 -0.2(7) . . . . ?
C26 N2 C22 C23 -178.8(13) . . . . ?
C26' N2 C22 C23 -173.2(14) . . . . ?
C20 C21 C22 N2 -177.6(6) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C19 C18 C23 C22 -1.3(6) . . . . ?
C17 C18 C23 C22 179.7(4) . . . . ?
C19 C18 C23 C24 177.3(5) . . . . ?
C17 C18 C23 C24 -1.7(7) . . . . ?
N2 C22 C23 C18 179.0(4) . . . . ?
C21 C22 C23 C18 0.3(7) . . . . ?
N2 C22 C23 C24 0.1(6) . . . . ?
C21 C22 C23 C24 -178.7(5) . . . . ?
C18 C23 C24 C25 -178.6(5) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 N2 -0.2(7) . . . . ?
C22 N2 C25 C24 0.3(7) . . . . ?
C26 N2 C25 C24 178.6(16) . . . . ?
C26' N2 C25 C24 174.3(12) . . . . ?
C25 N2 C26 C27 35(4) . . . . ?
C22 N2 C26 C27 -146(2) . . . . ?
C26' N2 C26 C27 50(6) . . . . ?
N2 C26 C27 C28 168.1(19) . . . . ?
C26 C27 C28 C29 -144(3) . . . . ?
C25 N2 C26' C27' 103(2) . . . . ?
C22 N2 C26' C27' -84(2) . . . . ?
C26 N2 C26' C27' -65(6) . . . . ?
N2 C26' C27' C28' -88(2) . . . . ?
C26' C27' C28' C29' -109(3) . . . . ?
C14 C13 C30 C32 1.7(10) . . . . ?
C12 C13 C30 C32 -179.3(6) . . . . ?
C14 C13 C30 C31 -178.6(6) . . . . ?
C12 C13 C30 C31 0.3(10) . . . . ?
C4 N1 C33 C34 -130(2) . . . . ?
C1 N1 C33 C34 68(3) . . . . ?
C33' N1 C33 C34 -47(4) . . . . ?
N1 C33 C34 C35 167.1(16) . . . . ?
C33 C34 C35 C36 69(5) . . . . ?
C4 N1 C33' C34' 153(2) . . . . ?
C1 N1 C33' C34' -38(4) . . . . ?
C33 N1 C33' C34' 42(4) . . . . ?
N1 C33' C34' C35' -166.2(17) . . . . ?
C33' C34' C35' C36' -131(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25 N3 0.93 2.71 3.509(10) 144.6 5_667

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_dm17269_0m
_database_code_depnum_ccdc_archive 'CCDC 1554487'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 N4 O'
_chemical_formula_weight         538.67

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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.5539(4)
_cell_length_b                   17.9477(6)
_cell_length_c                   17.9799(5)
_cell_angle_alpha                105.002(2)
_cell_angle_beta                 96.230(2)
_cell_angle_gamma                99.152(2)
_cell_volume                     3511.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3202
_cell_measurement_theta_min      8.529
_cell_measurement_theta_max      131.804

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_T_max  0.7345
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40675
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         64.994
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.909
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.909
_reflns_number_total             11555
_reflns_number_gt                6227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1560P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11555
_refine_ls_number_parameters     748
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2779
_refine_ls_wR_factor_gt          0.2407
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.028 0.000 0.500 742 127 ' '
2 0.300 0.286 0.905 7 0 ' '
3 0.417 0.063 0.024 9 0 ' '
4 0.583 0.937 0.976 9 0 ' '
5 0.700 0.714 0.095 7 0 ' '
_platon_squeeze_details          
;
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1298(4) 0.5943(3) 0.0166(2) 0.1123(15) Uani 1 1 d . . . . .
N2 N -0.1121(4) 0.6496(2) 0.1876(2) 0.0929(11) Uani 1 1 d . . . . .
N3 N 0.6088(3) 0.22834(19) 0.02581(18) 0.0722(8) Uani 1 1 d . . . . .
N4 N 0.2724(3) 0.30929(19) 0.58918(17) 0.0692(8) Uani 1 1 d . . . . .
N5 N 0.6590(3) 0.5421(3) 0.0008(2) 0.0955(12) Uani 1 1 d . . . . .
N6 N 0.4490(4) 0.6254(2) 0.18343(19) 0.0891(11) Uani 1 1 d . . . . .
N7 N 1.1472(3) 0.1949(2) 0.0183(2) 0.0850(10) Uani 1 1 d . . . . .
N8 N 0.6607(3) 0.2508(2) 0.59133(17) 0.0754(9) Uani 1 1 d . . . . .
O1 O 0.17324(19) 0.41693(13) 0.24782(11) 0.0570(6) Uani 1 1 d . . . . .
O2 O 0.7357(2) 0.39697(14) 0.25721(12) 0.0615(6) Uani 1 1 d . . . . .
C1 C 0.2172(3) 0.4297(2) 0.18400(18) 0.0575(8) Uani 1 1 d . . . . .
C2 C 0.1790(3) 0.4808(2) 0.14876(19) 0.0611(9) Uani 1 1 d . . . . .
H2 H 0.2118 0.4892 0.1059 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0900(3) 0.5221(2) 0.17540(17) 0.0558(8) Uani 1 1 d . . . . .
C4 C 0.0485(3) 0.5089(2) 0.24363(18) 0.0569(8) Uani 1 1 d . . . . .
H4 H -0.0072 0.5363 0.2653 0.068 Uiso 1 1 calc R U . . .
C5 C 0.0896(3) 0.4568(2) 0.27717(18) 0.0551(8) Uani 1 1 d . . . . .
C6 C 0.0471(3) 0.5728(2) 0.13759(19) 0.0659(9) Uani 1 1 d . . . . .
C7 C 0.0917(4) 0.5851(3) 0.0702(2) 0.0792(12) Uani 1 1 d . . . . .
C8 C -0.0416(4) 0.6154(2) 0.1642(2) 0.0706(10) Uani 1 1 d . . . . .
C9 C 0.3055(3) 0.3842(2) 0.16035(19) 0.0631(9) Uani 1 1 d . . . . .
H9 H 0.3404 0.3918 0.1180 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3412(3) 0.3327(2) 0.19347(19) 0.0639(9) Uani 1 1 d . . . . .
H10 H 0.3059 0.3273 0.2364 0.077 Uiso 1 1 calc R U . . .
C11 C 0.4266(3) 0.2832(2) 0.1734(2) 0.0662(9) Uani 1 1 d . . . . .
C12 C 0.4591(4) 0.2396(3) 0.2239(2) 0.0785(11) Uani 1 1 d . . . . .
H12 H 0.4229 0.2430 0.2680 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5412(4) 0.1924(3) 0.2117(3) 0.0842(12) Uani 1 1 d . . . . .
H13 H 0.5603 0.1658 0.2479 0.101 Uiso 1 1 calc R U . . .
C14 C 0.5960(4) 0.1836(3) 0.1464(3) 0.0810(11) Uani 1 1 d . . . . .
H14 H 0.6509 0.1509 0.1373 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5659(3) 0.2259(2) 0.0947(2) 0.0627(9) Uani 1 1 d . . . . .
C16 C 0.4830(3) 0.2753(2) 0.10572(19) 0.0585(8) Uani 1 1 d . . . . .
C17 C 0.4768(4) 0.3068(2) 0.0413(2) 0.0695(10) Uani 1 1 d . . . . .
H17 H 0.4284 0.3413 0.0320 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5543(4) 0.2777(2) -0.0043(2) 0.0754(11) Uani 1 1 d . . . . .
H18 H 0.5681 0.2899 -0.0501 0.090 Uiso 1 1 calc R U . . .
C19 C 0.6935(4) 0.1823(3) -0.0083(3) 0.0813(12) Uani 1 1 d . . . . .
H19A H 0.7539 0.1812 0.0330 0.098 Uiso 1 1 calc R U . . .
H19B H 0.7325 0.2082 -0.0427 0.098 Uiso 1 1 calc R U . . .
C20 C 0.6361(6) 0.0986(3) -0.0540(4) 0.1176(18) Uani 1 1 d . . . . .
H20 H 0.6063 0.0733 -0.0158 0.141 Uiso 1 1 calc R U . . .
C21 C 0.7313(7) 0.0554(4) -0.0853(4) 0.167(3) Uani 1 1 d . . . . .
H21A H 0.7012 -0.0003 -0.1002 0.251 Uiso 1 1 calc R U . . .
H21B H 0.7997 0.0682 -0.0456 0.251 Uiso 1 1 calc R U . . .
H21C H 0.7532 0.0710 -0.1299 0.251 Uiso 1 1 calc R U . . .
C22 C 0.5348(7) 0.0873(6) -0.1143(6) 0.218(5) Uani 1 1 d . . . . .
H22A H 0.4758 0.1143 -0.0922 0.326 Uiso 1 1 calc R U . . .
H22B H 0.5018 0.0322 -0.1350 0.326 Uiso 1 1 calc R U . . .
H22C H 0.5602 0.1080 -0.1553 0.326 Uiso 1 1 calc R U . . .
C23 C 0.0562(3) 0.4385(2) 0.34665(18) 0.0600(8) Uani 1 1 d . . . . .
H23 H -0.0059 0.4587 0.3680 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1117(3) 0.3937(2) 0.38091(19) 0.0603(8) Uani 1 1 d . . . . .
H24 H 0.1690 0.3714 0.3553 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0934(3) 0.3750(2) 0.45421(18) 0.0565(8) Uani 1 1 d . . . . .
C26 C -0.0054(3) 0.3853(2) 0.4901(2) 0.0659(9) Uani 1 1 d . . . . .
H26 H -0.0663 0.4036 0.4663 0.079 Uiso 1 1 calc R U . . .
C27 C -0.0155(3) 0.3690(2) 0.5610(2) 0.0720(10) Uani 1 1 d . . . . .
H27 H -0.0842 0.3749 0.5826 0.086 Uiso 1 1 calc R U . . .
C28 C 0.0733(3) 0.3445(2) 0.5996(2) 0.0662(9) Uani 1 1 d . . . . .
H28 H 0.0675 0.3361 0.6481 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1720(3) 0.3326(2) 0.56412(19) 0.0584(8) Uani 1 1 d . . . . .
C30 C 0.1832(3) 0.3474(2) 0.49157(18) 0.0563(8) Uani 1 1 d . . . . .
C31 C 0.2956(3) 0.3296(2) 0.4738(2) 0.0720(10) Uani 1 1 d . . . . .
H31 H 0.3284 0.3331 0.4295 0.086 Uiso 1 1 calc R U . . .
C32 C 0.3446(3) 0.3068(3) 0.5337(2) 0.0772(11) Uani 1 1 d . . . . .
H32 H 0.4177 0.2914 0.5369 0.093 Uiso 1 1 calc R U . . .
C33 C 0.2990(4) 0.2882(3) 0.6616(2) 0.0780(11) Uani 1 1 d . . . . .
H33A H 0.2645 0.3208 0.7018 0.094 Uiso 1 1 calc R U . . .
H33B H 0.3844 0.3006 0.6777 0.094 Uiso 1 1 calc R U . . .
C34 C 0.2554(7) 0.2038(4) 0.6575(3) 0.123(2) Uani 1 1 d D . . . .
H34 H 0.1685 0.1927 0.6465 0.148 Uiso 1 1 calc R U . . .
C35 C 0.2979(9) 0.1508(6) 0.5984(5) 0.202(4) Uani 1 1 d D U . . .
H35A H 0.3250 0.1773 0.5616 0.303 Uiso 1 1 calc R U . . .
H35B H 0.2349 0.1070 0.5720 0.303 Uiso 1 1 calc R U . . .
H35C H 0.3624 0.1322 0.6214 0.303 Uiso 1 1 calc R U . . .
C36 C 0.2937(8) 0.1928(5) 0.7384(4) 0.178(3) Uani 1 1 d . . . . .
H36A H 0.2633 0.1397 0.7381 0.267 Uiso 1 1 calc R U . . .
H36B H 0.2629 0.2285 0.7773 0.267 Uiso 1 1 calc R U . . .
H36C H 0.3788 0.2033 0.7501 0.267 Uiso 1 1 calc R U . . .
C37 C 0.7651(3) 0.3968(2) 0.18501(17) 0.0561(8) Uani 1 1 d . . . . .
C38 C 0.7230(3) 0.4437(2) 0.14521(18) 0.0570(8) Uani 1 1 d . . . . .
H38 H 0.7457 0.4433 0.0971 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6450(3) 0.49344(19) 0.17499(17) 0.0537(8) Uani 1 1 d . . . . .
C40 C 0.6196(3) 0.4934(2) 0.25044(18) 0.0581(8) Uani 1 1 d . . . . .
H40 H 0.5713 0.5264 0.2737 0.070 Uiso 1 1 calc R U . . .
C41 C 0.6639(3) 0.4466(2) 0.28928(18) 0.0590(8) Uani 1 1 d . . . . .
C42 C 0.5985(3) 0.5396(2) 0.13308(18) 0.0617(9) Uani 1 1 d . . . . .
C43 C 0.6307(3) 0.5411(2) 0.0590(2) 0.0712(10) Uani 1 1 d . . . . .
C44 C 0.5163(4) 0.5870(2) 0.16051(18) 0.0662(10) Uani 1 1 d . . . . .
C45 C 0.8444(3) 0.3462(2) 0.15771(19) 0.0612(9) Uani 1 1 d . . . . .
H45 H 0.8666 0.3461 0.1095 0.073 Uiso 1 1 calc R U . . .
C46 C 0.8899(3) 0.2988(2) 0.1943(2) 0.0629(9) Uani 1 1 d . . . . .
H46 H 0.8649 0.2984 0.2417 0.076 Uiso 1 1 calc R U . . .
C47 C 0.9724(3) 0.2482(2) 0.1703(2) 0.0671(9) Uani 1 1 d . . . . .
C48 C 1.0043(4) 0.2023(2) 0.2179(3) 0.0864(12) Uani 1 1 d . . . . .
H48 H 0.9708 0.2053 0.2631 0.104 Uiso 1 1 calc R U . . .
C49 C 1.0826(5) 0.1531(3) 0.2010(3) 0.0981(14) Uani 1 1 d . . . . .
H49 H 1.1022 0.1247 0.2355 0.118 Uiso 1 1 calc R U . . .
C50 C 1.1327(4) 0.1445(3) 0.1348(3) 0.0970(14) Uani 1 1 d . . . . .
H50 H 1.1843 0.1098 0.1231 0.116 Uiso 1 1 calc R U . . .
C51 C 1.1042(3) 0.1891(2) 0.0857(3) 0.0737(10) Uani 1 1 d . . . . .
C52 C 1.0261(3) 0.2421(2) 0.1016(2) 0.0664(9) Uani 1 1 d . . . . .
C53 C 1.0260(4) 0.2797(2) 0.0414(2) 0.0791(11) Uani 1 1 d . . . . .
H53 H 0.9831 0.3183 0.0362 0.095 Uiso 1 1 calc R U . . .
C54 C 1.0992(4) 0.2499(3) -0.0073(3) 0.0907(13) Uani 1 1 d . . . . .
H54 H 1.1144 0.2648 -0.0516 0.109 Uiso 1 1 calc R U . . .
C55 C 1.2165(4) 0.1419(3) -0.0260(3) 0.0989(15) Uani 1 1 d . . . . .
H55A H 1.2751 0.1308 0.0104 0.119 Uiso 1 1 calc R U . . .
H55B H 1.2589 0.1687 -0.0584 0.119 Uiso 1 1 calc R U . . .
C56 C 1.1410(5) 0.0640(3) -0.0780(4) 0.1156(18) Uani 1 1 d . . . . .
H56 H 1.1000 0.0376 -0.0442 0.139 Uiso 1 1 calc R U . . .
C57 C 1.2172(6) 0.0118(4) -0.1170(4) 0.148(3) Uani 1 1 d . . . . .
H57A H 1.1682 -0.0357 -0.1509 0.222 Uiso 1 1 calc R U . . .
H57B H 1.2686 -0.0009 -0.0783 0.222 Uiso 1 1 calc R U . . .
H57C H 1.2642 0.0381 -0.1469 0.222 Uiso 1 1 calc R U . . .
C58 C 1.0491(7) 0.0759(4) -0.1357(5) 0.171(3) Uani 1 1 d . . . . .
H58A H 1.0857 0.0902 -0.1768 0.257 Uiso 1 1 calc R U . . .
H58B H 1.0108 0.1171 -0.1106 0.257 Uiso 1 1 calc R U . . .
H58C H 0.9913 0.0281 -0.1572 0.257 Uiso 1 1 calc R U . . .
C59 C 0.6447(3) 0.4449(2) 0.36706(19) 0.0642(9) Uani 1 1 d . . . . .
H59 H 0.6106 0.4846 0.3951 0.077 Uiso 1 1 calc R U . . .
C60 C 0.6711(3) 0.3922(2) 0.40167(18) 0.0604(9) Uani 1 1 d . . . . .
H60 H 0.7025 0.3515 0.3727 0.072 Uiso 1 1 calc R U . . .
C61 C 0.6561(3) 0.3912(2) 0.48111(18) 0.0561(8) Uani 1 1 d . . . . .
C62 C 0.6389(3) 0.4574(2) 0.53626(19) 0.0642(9) Uani 1 1 d . . . . .
H62 H 0.6325 0.5028 0.5217 0.077 Uiso 1 1 calc R U . . .
C63 C 0.6312(3) 0.4565(2) 0.61342(19) 0.0645(9) Uani 1 1 d . . . . .
H63 H 0.6197 0.5017 0.6487 0.077 Uiso 1 1 calc R U . . .
C64 C 0.6397(3) 0.3925(2) 0.63841(18) 0.0649(9) Uani 1 1 d . . . . .
H64 H 0.6360 0.3934 0.6900 0.078 Uiso 1 1 calc R U . . .
C65 C 0.6543(3) 0.3251(2) 0.58366(19) 0.0594(8) Uani 1 1 d . . . . .
C66 C 0.6619(3) 0.3230(2) 0.50506(18) 0.0580(8) Uani 1 1 d . . . . .
C67 C 0.6735(4) 0.2460(2) 0.4663(2) 0.0818(12) Uani 1 1 d . . . . .
H67 H 0.6811 0.2274 0.4141 0.098 Uiso 1 1 calc R U . . .
C68 C 0.6716(5) 0.2038(3) 0.5202(3) 0.0927(13) Uani 1 1 d . . . . .
H68 H 0.6770 0.1510 0.5098 0.111 Uiso 1 1 calc R U . . .
C69 C 0.6575(4) 0.2288(3) 0.6629(2) 0.0830(12) Uani 1 1 d . . . . .
H69A H 0.6253 0.1729 0.6503 0.100 Uiso 1 1 calc R U . . .
H69B H 0.6042 0.2566 0.6924 0.100 Uiso 1 1 calc R U . . .
C70 C 0.7789(4) 0.2466(3) 0.7140(2) 0.0889(13) Uani 1 1 d . . . . .
H70 H 0.8114 0.3029 0.7259 0.107 Uiso 1 1 calc R U . . .
C71 C 0.7617(6) 0.2272(4) 0.7907(3) 0.1205(19) Uani 1 1 d . . . . .
H71A H 0.7213 0.1736 0.7797 0.181 Uiso 1 1 calc R U . . .
H71B H 0.7154 0.2615 0.8186 0.181 Uiso 1 1 calc R U . . .
H71C H 0.8378 0.2344 0.8218 0.181 Uiso 1 1 calc R U . . .
C72 C 0.8662(5) 0.2016(4) 0.6740(3) 0.1186(18) Uani 1 1 d . . . . .
H72A H 0.9386 0.2112 0.7097 0.178 Uiso 1 1 calc R U . . .
H72B H 0.8824 0.2188 0.6293 0.178 Uiso 1 1 calc R U . . .
H72C H 0.8327 0.1463 0.6579 0.178 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.142(5) . ?
N2 C8 1.148(5) . ?
N3 C18 1.351(5) . ?
N3 C15 1.392(4) . ?
N3 C19 1.463(5) . ?
N4 C29 1.364(4) . ?
N4 C32 1.364(4) . ?
N4 C33 1.463(4) . ?
N5 C43 1.134(4) . ?
N6 C44 1.159(4) . ?
N7 C54 1.358(6) . ?
N7 C51 1.381(5) . ?
N7 C55 1.473(5) . ?
N8 C68 1.369(5) . ?
N8 C65 1.388(5) . ?
N8 C69 1.443(4) . ?
O1 C1 1.361(3) . ?
O1 C5 1.364(4) . ?
O2 C41 1.374(4) . ?
O2 C37 1.377(3) . ?
C1 C2 1.343(5) . ?
C1 C9 1.439(4) . ?
C2 C3 1.415(4) . ?
C2 H2 0.9300 . ?
C3 C6 1.388(5) . ?
C3 C4 1.426(4) . ?
C4 C5 1.353(5) . ?
C4 H4 0.9300 . ?
C5 C23 1.447(4) . ?
C6 C7 1.420(5) . ?
C6 C8 1.425(5) . ?
C9 C10 1.316(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.444(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(5) . ?
C11 C16 1.427(5) . ?
C12 C13 1.368(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(5) . ?
C16 C17 1.415(5) . ?
C17 C18 1.355(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.516(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.455(10) . ?
C20 C21 1.520(7) . ?
C20 H20 0.9800 . ?
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 1.331(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.470(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(4) . ?
C25 C30 1.398(5) . ?
C26 C27 1.392(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.412(4) . ?
C30 C31 1.436(5) . ?
C31 C32 1.349(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.499(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.419(9) . ?
C34 C36 1.545(8) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.350(5) . ?
C37 C45 1.427(5) . ?
C38 C39 1.418(4) . ?
C38 H38 0.9300 . ?
C39 C42 1.386(4) . ?
C39 C40 1.419(4) . ?
C40 C41 1.347(5) . ?
C40 H40 0.9300 . ?
C41 C59 1.447(4) . ?
C42 C44 1.417(5) . ?
C42 C43 1.427(4) . ?
C45 C46 1.338(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.442(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.393(5) . ?
C47 C52 1.429(5) . ?
C48 C49 1.366(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.385(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.410(5) . ?
C52 C53 1.416(5) . ?
C53 C54 1.352(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.533(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C58 1.483(9) . ?
C56 C57 1.483(7) . ?
C56 H56 0.9800 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.315(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.462(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.393(5) . ?
C61 C66 1.407(5) . ?
C62 C63 1.404(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.350(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.395(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.417(4) . ?
C66 C67 1.412(5) . ?
C67 C68 1.376(5) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C70 1.530(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C72 1.517(7) . ?
C70 C71 1.532(6) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 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
C18 N3 C15 107.5(3) . . ?
C18 N3 C19 127.2(3) . . ?
C15 N3 C19 125.2(3) . . ?
C29 N4 C32 108.3(3) . . ?
C29 N4 C33 126.9(3) . . ?
C32 N4 C33 124.8(3) . . ?
C54 N7 C51 108.3(3) . . ?
C54 N7 C55 124.9(4) . . ?
C51 N7 C55 126.1(4) . . ?
C68 N8 C65 108.2(3) . . ?
C68 N8 C69 126.9(4) . . ?
C65 N8 C69 124.9(3) . . ?
C1 O1 C5 119.8(2) . . ?
C41 O2 C37 119.1(2) . . ?
C2 C1 O1 121.1(3) . . ?
C2 C1 C9 125.4(3) . . ?
O1 C1 C9 113.5(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C6 C3 C2 121.7(3) . . ?
C6 C3 C4 122.5(3) . . ?
C2 C3 C4 115.8(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 O1 121.1(3) . . ?
C4 C5 C23 126.3(3) . . ?
O1 C5 C23 112.5(3) . . ?
C3 C6 C7 120.8(3) . . ?
C3 C6 C8 122.3(3) . . ?
C7 C6 C8 116.9(3) . . ?
N1 C7 C6 178.4(4) . . ?
N2 C8 C6 178.2(4) . . ?
C10 C9 C1 125.7(3) . . ?
C10 C9 H9 117.2 . . ?
C1 C9 H9 117.2 . . ?
C9 C10 C11 129.9(3) . . ?
C9 C10 H10 115.0 . . ?
C11 C10 H10 115.0 . . ?
C12 C11 C16 116.3(3) . . ?
C12 C11 C10 118.5(3) . . ?
C16 C11 C10 125.1(3) . . ?
C13 C12 C11 123.5(3) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C14 C15 N3 128.7(3) . . ?
C14 C15 C16 123.3(3) . . ?
N3 C15 C16 108.0(3) . . ?
C15 C16 C17 106.3(3) . . ?
C15 C16 C11 118.6(3) . . ?
C17 C16 C11 135.1(3) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
N3 C18 C17 110.9(3) . . ?
N3 C18 H18 124.6 . . ?
C17 C18 H18 124.6 . . ?
N3 C19 C20 113.1(4) . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C22 C20 C21 111.7(6) . . ?
C22 C20 C19 117.6(6) . . ?
C21 C20 C19 109.0(5) . . ?
C22 C20 H20 105.9 . . ?
C21 C20 H20 105.9 . . ?
C19 C20 H20 105.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C5 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C5 C23 H23 119.0 . . ?
C23 C24 C25 128.0(3) . . ?
C23 C24 H24 116.0 . . ?
C25 C24 H24 116.0 . . ?
C26 C25 C30 117.7(3) . . ?
C26 C25 C24 124.3(3) . . ?
C30 C25 C24 118.0(3) . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
N4 C29 C28 130.2(3) . . ?
N4 C29 C30 108.3(3) . . ?
C28 C29 C30 121.4(3) . . ?
C25 C30 C29 119.9(3) . . ?
C25 C30 C31 134.3(3) . . ?
C29 C30 C31 105.8(3) . . ?
C32 C31 C30 106.8(3) . . ?
C32 C31 H31 126.6 . . ?
C30 C31 H31 126.6 . . ?
C31 C32 N4 110.8(3) . . ?
C31 C32 H32 124.6 . . ?
N4 C32 H32 124.6 . . ?
N4 C33 C34 115.5(4) . . ?
N4 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
N4 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 112.8(6) . . ?
C35 C34 C36 110.9(6) . . ?
C33 C34 C36 107.8(5) . . ?
C35 C34 H34 108.4 . . ?
C33 C34 H34 108.4 . . ?
C36 C34 H34 108.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O2 120.9(3) . . ?
C38 C37 C45 123.7(3) . . ?
O2 C37 C45 115.4(3) . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C42 C39 C40 122.8(3) . . ?
C42 C39 C38 121.7(3) . . ?
C40 C39 C38 115.5(3) . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 O2 121.1(3) . . ?
C40 C41 C59 124.8(3) . . ?
O2 C41 C59 114.1(3) . . ?
C39 C42 C44 122.4(3) . . ?
C39 C42 C43 121.1(3) . . ?
C44 C42 C43 116.5(3) . . ?
N5 C43 C42 178.4(4) . . ?
N6 C44 C42 179.4(4) . . ?
C46 C45 C37 126.7(3) . . ?
C46 C45 H45 116.7 . . ?
C37 C45 H45 116.7 . . ?
C45 C46 C47 128.9(3) . . ?
C45 C46 H46 115.6 . . ?
C47 C46 H46 115.6 . . ?
C48 C47 C52 116.8(4) . . ?
C48 C47 C46 118.1(4) . . ?
C52 C47 C46 125.1(3) . . ?
C49 C48 C47 122.8(4) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 C49 C48 121.7(4) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 117.8(4) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 H50 121.1 . . ?
N7 C51 C50 129.4(4) . . ?
N7 C51 C52 107.9(4) . . ?
C50 C51 C52 122.6(4) . . ?
C51 C52 C53 105.7(3) . . ?
C51 C52 C47 118.3(4) . . ?
C53 C52 C47 136.0(3) . . ?
C54 C53 C52 108.1(4) . . ?
C54 C53 H53 125.9 . . ?
C52 C53 H53 125.9 . . ?
C53 C54 N7 109.9(4) . . ?
C53 C54 H54 125.0 . . ?
N7 C54 H54 125.0 . . ?
N7 C55 C56 113.7(4) . . ?
N7 C55 H55A 108.8 . . ?
C56 C55 H55A 108.8 . . ?
N7 C55 H55B 108.8 . . ?
C56 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C58 C56 C57 111.1(6) . . ?
C58 C56 C55 112.2(5) . . ?
C57 C56 C55 110.8(5) . . ?
C58 C56 H56 107.5 . . ?
C57 C56 H56 107.5 . . ?
C55 C56 H56 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C41 125.9(3) . . ?
C60 C59 H59 117.0 . . ?
C41 C59 H59 117.0 . . ?
C59 C60 C61 126.5(3) . . ?
C59 C60 H60 116.7 . . ?
C61 C60 H60 116.7 . . ?
C62 C61 C66 117.6(3) . . ?
C62 C61 C60 121.9(3) . . ?
C66 C61 C60 120.5(3) . . ?
C61 C62 C63 121.0(3) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C64 C63 C62 122.6(3) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 117.3(3) . . ?
C63 C64 H64 121.4 . . ?
C65 C64 H64 121.4 . . ?
N8 C65 C64 130.2(3) . . ?
N8 C65 C66 107.6(3) . . ?
C64 C65 C66 122.2(3) . . ?
C61 C66 C67 133.7(3) . . ?
C61 C66 C65 119.3(3) . . ?
C67 C66 C65 106.9(3) . . ?
C68 C67 C66 107.2(3) . . ?
C68 C67 H67 126.4 . . ?
C66 C67 H67 126.4 . . ?
N8 C68 C67 110.0(4) . . ?
N8 C68 H68 125.0 . . ?
C67 C68 H68 125.0 . . ?
N8 C69 C70 113.8(3) . . ?
N8 C69 H69A 108.8 . . ?
C70 C69 H69A 108.8 . . ?
N8 C69 H69B 108.8 . . ?
C70 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C72 C70 C69 112.5(4) . . ?
C72 C70 C71 110.7(4) . . ?
C69 C70 C71 108.5(4) . . ?
C72 C70 H70 108.3 . . ?
C69 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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
C5 O1 C1 C2 -0.5(5) . . . . ?
C5 O1 C1 C9 179.4(3) . . . . ?
O1 C1 C2 C3 -1.3(5) . . . . ?
C9 C1 C2 C3 178.9(3) . . . . ?
C1 C2 C3 C6 -177.7(4) . . . . ?
C1 C2 C3 C4 3.0(5) . . . . ?
C6 C3 C4 C5 177.6(3) . . . . ?
C2 C3 C4 C5 -3.0(5) . . . . ?
C3 C4 C5 O1 1.4(5) . . . . ?
C3 C4 C5 C23 179.3(3) . . . . ?
C1 O1 C5 C4 0.4(5) . . . . ?
C1 O1 C5 C23 -177.7(3) . . . . ?
C2 C3 C6 C7 0.0(6) . . . . ?
C4 C3 C6 C7 179.3(4) . . . . ?
C2 C3 C6 C8 -179.3(4) . . . . ?
C4 C3 C6 C8 0.0(6) . . . . ?
C2 C1 C9 C10 -178.2(4) . . . . ?
O1 C1 C9 C10 1.9(5) . . . . ?
C1 C9 C10 C11 178.6(4) . . . . ?
C9 C10 C11 C12 172.7(4) . . . . ?
C9 C10 C11 C16 -6.6(7) . . . . ?
C16 C11 C12 C13 1.0(6) . . . . ?
C10 C11 C12 C13 -178.4(4) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 N3 179.2(4) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C18 N3 C15 C14 -179.7(4) . . . . ?
C19 N3 C15 C14 2.9(6) . . . . ?
C18 N3 C15 C16 0.2(4) . . . . ?
C19 N3 C15 C16 -177.3(3) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
N3 C15 C16 C17 0.4(4) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
N3 C15 C16 C11 -179.5(3) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C10 C11 C16 C15 178.9(3) . . . . ?
C12 C11 C16 C17 179.6(4) . . . . ?
C10 C11 C16 C17 -1.0(7) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C11 C16 C17 C18 179.1(4) . . . . ?
C15 N3 C18 C17 -0.7(5) . . . . ?
C19 N3 C18 C17 176.6(4) . . . . ?
C16 C17 C18 N3 1.0(5) . . . . ?
C18 N3 C19 C20 -96.0(5) . . . . ?
C15 N3 C19 C20 80.9(5) . . . . ?
N3 C19 C20 C22 52.9(7) . . . . ?
N3 C19 C20 C21 -178.7(5) . . . . ?
C4 C5 C23 C24 -171.6(3) . . . . ?
O1 C5 C23 C24 6.4(5) . . . . ?
C5 C23 C24 C25 175.1(3) . . . . ?
C23 C24 C25 C26 17.0(6) . . . . ?
C23 C24 C25 C30 -160.9(4) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 C27 -177.8(4) . . . . ?
C25 C26 C27 C28 2.1(6) . . . . ?
C26 C27 C28 C29 -3.1(6) . . . . ?
C32 N4 C29 C28 -179.5(4) . . . . ?
C33 N4 C29 C28 2.1(6) . . . . ?
C32 N4 C29 C30 -1.8(4) . . . . ?
C33 N4 C29 C30 179.8(4) . . . . ?
C27 C28 C29 N4 179.4(4) . . . . ?
C27 C28 C29 C30 1.9(6) . . . . ?
C26 C25 C30 C29 -1.2(5) . . . . ?
C24 C25 C30 C29 176.8(3) . . . . ?
C26 C25 C30 C31 179.9(4) . . . . ?
C24 C25 C30 C31 -2.1(6) . . . . ?
N4 C29 C30 C25 -177.7(3) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
N4 C29 C30 C31 1.4(4) . . . . ?
C28 C29 C30 C31 179.3(3) . . . . ?
C25 C30 C31 C32 178.5(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 N4 -0.6(5) . . . . ?
C29 N4 C32 C31 1.5(5) . . . . ?
C33 N4 C32 C31 180.0(4) . . . . ?
C29 N4 C33 C34 87.5(5) . . . . ?
C32 N4 C33 C34 -90.7(5) . . . . ?
N4 C33 C34 C35 56.2(8) . . . . ?
N4 C33 C34 C36 179.0(5) . . . . ?
C41 O2 C37 C38 -1.0(5) . . . . ?
C41 O2 C37 C45 177.2(3) . . . . ?
O2 C37 C38 C39 -1.4(5) . . . . ?
C45 C37 C38 C39 -179.6(3) . . . . ?
C37 C38 C39 C42 -177.8(3) . . . . ?
C37 C38 C39 C40 3.1(5) . . . . ?
C42 C39 C40 C41 178.5(3) . . . . ?
C38 C39 C40 C41 -2.4(5) . . . . ?
C39 C40 C41 O2 0.0(5) . . . . ?
C39 C40 C41 C59 178.2(3) . . . . ?
C37 O2 C41 C40 1.8(5) . . . . ?
C37 O2 C41 C59 -176.6(3) . . . . ?
C40 C39 C42 C44 -3.8(6) . . . . ?
C38 C39 C42 C44 177.1(3) . . . . ?
C40 C39 C42 C43 176.8(3) . . . . ?
C38 C39 C42 C43 -2.3(6) . . . . ?
C38 C37 C45 C46 179.5(4) . . . . ?
O2 C37 C45 C46 1.3(5) . . . . ?
C37 C45 C46 C47 -178.2(4) . . . . ?
C45 C46 C47 C48 -178.1(4) . . . . ?
C45 C46 C47 C52 2.9(6) . . . . ?
C52 C47 C48 C49 -0.2(6) . . . . ?
C46 C47 C48 C49 -179.3(4) . . . . ?
C47 C48 C49 C50 -1.6(8) . . . . ?
C48 C49 C50 C51 1.7(8) . . . . ?
C54 N7 C51 C50 -176.0(5) . . . . ?
C55 N7 C51 C50 13.6(7) . . . . ?
C54 N7 C51 C52 0.5(5) . . . . ?
C55 N7 C51 C52 -170.0(4) . . . . ?
C49 C50 C51 N7 175.9(4) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
N7 C51 C52 C53 -0.6(4) . . . . ?
C50 C51 C52 C53 176.2(4) . . . . ?
N7 C51 C52 C47 -178.3(3) . . . . ?
C50 C51 C52 C47 -1.6(6) . . . . ?
C48 C47 C52 C51 1.7(5) . . . . ?
C46 C47 C52 C51 -179.3(3) . . . . ?
C48 C47 C52 C53 -175.2(5) . . . . ?
C46 C47 C52 C53 3.8(7) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C47 C52 C53 C54 177.6(5) . . . . ?
C52 C53 C54 N7 -0.2(5) . . . . ?
C51 N7 C54 C53 -0.2(5) . . . . ?
C55 N7 C54 C53 170.4(4) . . . . ?
C54 N7 C55 C56 -90.1(6) . . . . ?
C51 N7 C55 C56 78.9(6) . . . . ?
N7 C55 C56 C58 58.7(7) . . . . ?
N7 C55 C56 C57 -176.6(5) . . . . ?
C40 C41 C59 C60 169.0(4) . . . . ?
O2 C41 C59 C60 -12.7(5) . . . . ?
C41 C59 C60 C61 177.7(3) . . . . ?
C59 C60 C61 C62 -16.4(6) . . . . ?
C59 C60 C61 C66 165.3(4) . . . . ?
C66 C61 C62 C63 1.8(5) . . . . ?
C60 C61 C62 C63 -176.5(3) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C62 C63 C64 C65 -1.4(5) . . . . ?
C68 N8 C65 C64 178.1(4) . . . . ?
C69 N8 C65 C64 -2.5(6) . . . . ?
C68 N8 C65 C66 -0.1(4) . . . . ?
C69 N8 C65 C66 179.3(3) . . . . ?
C63 C64 C65 N8 -177.1(3) . . . . ?
C63 C64 C65 C66 0.9(5) . . . . ?
C62 C61 C66 C67 177.2(4) . . . . ?
C60 C61 C66 C67 -4.4(6) . . . . ?
C62 C61 C66 C65 -2.2(5) . . . . ?
C60 C61 C66 C65 176.2(3) . . . . ?
N8 C65 C66 C61 179.3(3) . . . . ?
C64 C65 C66 C61 0.8(5) . . . . ?
N8 C65 C66 C67 -0.3(4) . . . . ?
C64 C65 C66 C67 -178.7(4) . . . . ?
C61 C66 C67 C68 -178.9(4) . . . . ?
C65 C66 C67 C68 0.6(5) . . . . ?
C65 N8 C68 C67 0.5(5) . . . . ?
C69 N8 C68 C67 -178.9(4) . . . . ?
C66 C67 C68 N8 -0.7(5) . . . . ?
C68 N8 C69 C70 93.4(5) . . . . ?
C65 N8 C69 C70 -86.0(5) . . . . ?
N8 C69 C70 C72 -61.9(5) . . . . ?
N8 C69 C70 C71 175.2(4) . . . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.103

_shelxl_version_number           2013-4

