# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_mx3509b
_database_code_depnum_ccdc_archive 'CCDC 1507223'
_audit_update_record             
;
2016-09-29 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_audit_creation_date             2015-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H62 N4 O8'
_chemical_formula_sum            'C68 H62 N4 O8'
_chemical_formula_weight         1063.21
_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 0.0033 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'

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

_cell_length_a                   31.847(6)
_cell_length_b                   18.611(3)
_cell_length_c                   9.5547(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.296(3)
_cell_angle_gamma                90
_cell_volume                     5553.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4842
_cell_measurement_theta_min      1.2737
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.102
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13102
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.2597
	          2theta: -19.8812
scan:
	Number of images: 60
	           Slice: -100.0000 - -70.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.2597
	          2theta: -19.8812
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             6526
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0175
_diffrn_orient_matrix_UB_12      0.0268
_diffrn_orient_matrix_UB_13      -0.0010
_diffrn_orient_matrix_UB_21      -0.0398
_diffrn_orient_matrix_UB_22      -0.0268
_diffrn_orient_matrix_UB_23      -0.0242
_diffrn_orient_matrix_UB_31      -0.0525
_diffrn_orient_matrix_UB_32      -0.0059
_diffrn_orient_matrix_UB_33      0.0927
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4755
_reflns_number_total             6332
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    
;
'SHELXS (Sheldrick, 2013)'
;
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     1118
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+5.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C20
 1.47 with sigma of 0.01
 C20-C17
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O3 \\sim O4 \\sim N1 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim O1A \\sim O3A \\sim O4A \\sim N1A \\sim C7A \\sim C8A \\sim C9A \\sim
C10A \\sim C11A \\sim C12A \\sim C13A \\sim C21A \\sim C22A \\sim C23A \\sim
C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim
C31A \\sim C32A \\sim C33A \\sim C34A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O1) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A)
\\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(N1A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(O1A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C28A)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq,
Uanis(O4A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C33A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H6A(0.5) H6B(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) N1(0.5) N2(0.5)
 C2(0.5) H2(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) C7(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5)
 C17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) C25(0.5)
 H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C28(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) O1A(0.5) O2A(0.5) O3A(0.5)
 O4A(0.5) N1A(0.5) N2A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) C4A(0.5) H4A(0.5)
 C5A(0.5) C7A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5) C10A(0.5) C11A(0.5)
 H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5)
 C14A(0.5) C15A(0.5) H15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) C18A(0.5)
 H18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C21A(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5) C24A(0.5) C25A(0.5)
 H25A(0.5) C26A(0.5) H26A(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
 C28A(0.5) C29A(0.5) H29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) C32A(0.5)
 H32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5)
5.a Riding coordinates:
 C20A(H20D,H20E,H20F)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6A), C6(H6B), C2(H2), C4(H4), C8(H8), C9(H9), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33), C2A(H2A), C4A(H4A), C8A(H8A),
 C9A(H9A), C11A(H11A), C12A(H12A), C15A(H15A), C16A(H16A), C18A(H18A),
 C19A(H19A), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C29A(H29A),
 C30A(H30A), C32A(H32A), C33A(H33A)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C13A(H13D,H13E,H13F), C27A(H27D,H27E,H27F), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47617(8) 0.32006(12) 0.7300(2) 0.0384(5) Uani 1 1 d . . . . .
C6 C 0.45421(7) 0.38294(13) 0.7476(2) 0.0378(5) Uani 1 1 d . . . . .
H6A H 0.4709 0.4212 0.7891 0.045 Uiso 0.5 1 calc R . P A 1
H6B H 0.4676 0.4261 0.7783 0.045 Uiso 0.5 1 calc R . P B 2
O1 O 0.4442(3) 0.7414(3) 0.6825(9) 0.0522(16) Uani 0.5 1 d . U P C 1
O2 O 0.43917(16) -0.0259(2) 0.3490(5) 0.0621(11) Uani 0.5 1 d D . P C 1
O3 O 0.2127(3) 0.4420(5) 0.7303(9) 0.095(2) Uani 0.5 1 d . U P C 1
O4 O 0.2277(3) 0.1986(5) 0.8385(12) 0.115(3) Uani 0.5 1 d . U P C 1
N1 N 0.3870(4) 0.4612(4) 0.7317(12) 0.0362(17) Uani 0.5 1 d . U P C 1
N2 N 0.37480(17) 0.2107(3) 0.5968(6) 0.0435(12) Uani 0.5 1 d . . P C 1
C2 C 0.4463(3) 0.2638(6) 0.6765(13) 0.037(2) Uani 0.5 1 d . U P C 1
H2 H 0.4576 0.2189 0.6624 0.045 Uiso 0.5 1 calc R . P C 1
C3 C 0.4020(2) 0.2705(4) 0.6442(8) 0.0297(14) Uani 0.5 1 d . U P C 1
C4 C 0.3832(3) 0.3368(4) 0.6541(9) 0.0345(15) Uani 0.5 1 d . U P C 1
H4 H 0.3538 0.3422 0.6240 0.041 Uiso 0.5 1 calc R . P C 1
C5 C 0.4085(5) 0.3965(5) 0.7096(16) 0.031(2) Uani 0.5 1 d . U P C 1
C7 C 0.4058(5) 0.5298(5) 0.7262(16) 0.034(2) Uani 0.5 1 d . U P C 1
C8 C 0.4335(3) 0.5459(5) 0.6285(12) 0.0367(19) Uani 0.5 1 d . U P C 1
H8 H 0.4422 0.5094 0.5743 0.044 Uiso 0.5 1 calc R . P C 1
C9 C 0.4472(5) 0.6151(6) 0.6147(16) 0.039(2) Uani 0.5 1 d . U P C 1
H9 H 0.4650 0.6248 0.5506 0.047 Uiso 0.5 1 calc R . P C 1
C10 C 0.4348(4) 0.6709(5) 0.6954(12) 0.042(2) Uani 0.5 1 d . U P C 1
C11 C 0.4096(3) 0.6543(4) 0.7951(9) 0.0415(17) Uani 0.5 1 d . U P C 1
H11 H 0.4020 0.6905 0.8524 0.050 Uiso 0.5 1 calc R . P C 1
C12 C 0.3956(4) 0.5845(5) 0.8099(11) 0.0400(18) Uani 0.5 1 d . U P C 1
H12 H 0.3791 0.5747 0.8778 0.048 Uiso 0.5 1 calc R . P C 1
C13 C 0.4633(4) 0.7615(4) 0.5667(12) 0.052(2) Uani 0.5 1 d . U P C 1
H13A H 0.4463 0.7437 0.4794 0.077 Uiso 0.5 1 calc GR . P C 1
H13B H 0.4916 0.7415 0.5796 0.077 Uiso 0.5 1 calc GR . P C 1
H13C H 0.4650 0.8129 0.5624 0.077 Uiso 0.5 1 calc GR . P C 1
C14 C 0.3891(2) 0.1499(3) 0.5292(6) 0.0420(12) Uani 0.5 1 d . . P C 1
C15 C 0.41344(19) 0.1585(3) 0.4250(6) 0.0445(12) Uani 0.5 1 d . . P C 1
H15 H 0.4191 0.2042 0.3942 0.053 Uiso 0.5 1 calc R . P C 1
C16 C 0.42936(19) 0.0979(3) 0.3666(6) 0.0428(11) Uani 0.5 1 d . . P C 1
H16 H 0.4468 0.1035 0.2998 0.051 Uiso 0.5 1 calc R . P C 1
C17 C 0.4195(2) 0.0302(3) 0.4074(6) 0.0470(13) Uani 0.5 1 d D . P C 1
C18 C 0.3935(2) 0.0207(3) 0.5048(7) 0.0513(14) Uani 0.5 1 d . . P C 1
H18 H 0.3862 -0.0252 0.5299 0.062 Uiso 0.5 1 calc R . P C 1
C19 C 0.3783(2) 0.0804(3) 0.5650(6) 0.0464(13) Uani 0.5 1 d . . P C 1
H19 H 0.3605 0.0742 0.6306 0.056 Uiso 0.5 1 calc R . P C 1
C20 C 0.4340(3) -0.0966(3) 0.4058(7) 0.073(2) Uani 0.5 1 d D . P C 1
H20A H 0.4498 -0.1310 0.3615 0.109 Uiso 0.5 1 calc GR . P C 1
H20B H 0.4043 -0.1094 0.3867 0.109 Uiso 0.5 1 calc GR . P C 1
H20C H 0.4447 -0.0965 0.5070 0.109 Uiso 0.5 1 calc GR . P C 1
C21 C 0.3428(3) 0.4572(4) 0.7396(11) 0.0369(16) Uani 0.5 1 d . U P C 1
C22 C 0.3134(4) 0.4928(6) 0.6366(13) 0.055(2) Uani 0.5 1 d . U P C 1
H22 H 0.3226 0.5205 0.5675 0.066 Uiso 0.5 1 calc R . P C 1
C23 C 0.2708(4) 0.4866(7) 0.6380(12) 0.066(3) Uani 0.5 1 d . U P C 1
H23 H 0.2507 0.5091 0.5680 0.080 Uiso 0.5 1 calc R . P C 1
C24 C 0.2575(4) 0.4467(6) 0.7435(13) 0.061(2) Uani 0.5 1 d . U P C 1
C25 C 0.2861(3) 0.4123(4) 0.8492(9) 0.0577(17) Uani 0.5 1 d . U P C 1
H25 H 0.2769 0.3859 0.9201 0.069 Uiso 0.5 1 calc R . P C 1
C26 C 0.3295(2) 0.4187(4) 0.8452(8) 0.0483(15) Uani 0.5 1 d . U P C 1
H26 H 0.3497 0.3964 0.9153 0.058 Uiso 0.5 1 calc R . P C 1
C27 C 0.1957(3) 0.3968(7) 0.8250(11) 0.120(4) Uani 0.5 1 d . U P C 1
H27A H 0.2079 0.4096 0.9217 0.180 Uiso 0.5 1 calc GR . P C 1
H27B H 0.2025 0.3477 0.8084 0.180 Uiso 0.5 1 calc GR . P C 1
H27C H 0.1652 0.4026 0.8089 0.180 Uiso 0.5 1 calc GR . P C 1
C28 C 0.3363(2) 0.2056(3) 0.6535(8) 0.0481(14) Uani 0.5 1 d . U P C 1
C29 C 0.2986(3) 0.1816(6) 0.5734(13) 0.055(2) Uani 0.5 1 d . U P C 1
H29 H 0.2973 0.1665 0.4799 0.066 Uiso 0.5 1 calc R . P C 1
C30 C 0.2612(4) 0.1798(7) 0.6356(15) 0.075(3) Uani 0.5 1 d . U P C 1
H30 H 0.2352 0.1654 0.5807 0.090 Uiso 0.5 1 calc R . P C 1
C31 C 0.2634(3) 0.1986(5) 0.7709(12) 0.083(2) Uani 0.5 1 d . U P C 1
C32 C 0.2999(2) 0.2183(5) 0.8532(9) 0.0746(18) Uani 0.5 1 d . U P C 1
H32 H 0.3010 0.2289 0.9490 0.090 Uiso 0.5 1 calc R . P C 1
C33 C 0.3364(2) 0.2230(4) 0.7969(7) 0.0608(14) Uani 0.5 1 d . U P C 1
H33 H 0.3618 0.2380 0.8552 0.073 Uiso 0.5 1 calc R . P C 1
C34 C 0.1923(5) 0.1733(11) 0.7571(18) 0.111(5) Uani 0.5 1 d . U P C 1
H34A H 0.1812 0.2081 0.6851 0.166 Uiso 0.5 1 calc GR . P C 1
H34B H 0.1714 0.1639 0.8148 0.166 Uiso 0.5 1 calc GR . P C 1
H34C H 0.1987 0.1296 0.7123 0.166 Uiso 0.5 1 calc GR . P C 1
O1A O 0.4512(3) 0.7158(4) 0.7036(8) 0.0473(14) Uani 0.5 1 d . U P C 2
O2A O 0.45726(16) -0.0611(3) 0.4014(5) 0.0563(10) Uani 0.5 1 d . . P C 2
O3A O 0.2171(2) 0.4163(5) 0.7988(9) 0.090(2) Uani 0.5 1 d . U P C 2
O4A O 0.2398(2) 0.1679(4) 0.8262(10) 0.0800(18) Uani 0.5 1 d . U P C 2
N1A N 0.3877(4) 0.4361(4) 0.7338(12) 0.0347(16) Uani 0.5 1 d . U P C 2
N2A N 0.39151(17) 0.1856(3) 0.6133(6) 0.0420(12) Uani 0.5 1 d . . P C 2
C2A C 0.4594(3) 0.2526(5) 0.6837(12) 0.0291(16) Uani 0.5 1 d . U P C 2
H2A H 0.4766 0.2131 0.6748 0.035 Uiso 0.5 1 calc R . P C 2
C3A C 0.4152(2) 0.2498(4) 0.6526(8) 0.0315(15) Uani 0.5 1 d . U P C 2
C4A C 0.3915(2) 0.3116(4) 0.6651(9) 0.0316(15) Uani 0.5 1 d . U P C 2
H4A H 0.3618 0.3099 0.6387 0.038 Uiso 0.5 1 calc R . P C 2
C5A C 0.4107(5) 0.3743(5) 0.7148(16) 0.032(2) Uani 0.5 1 d . U P C 2
C7A C 0.4048(5) 0.5072(5) 0.7224(15) 0.034(2) Uani 0.5 1 d . U P C 2
C8A C 0.4257(3) 0.5246(5) 0.6177(12) 0.0369(19) Uani 0.5 1 d . U P C 2
H8A H 0.4292 0.4900 0.5507 0.044 Uiso 0.5 1 calc R . P C 2
C9A C 0.4423(5) 0.5933(6) 0.6073(17) 0.040(2) Uani 0.5 1 d . U P C 2
H9A H 0.4573 0.6036 0.5355 0.048 Uiso 0.5 1 calc R . P C 2
C10A C 0.4365(4) 0.6459(4) 0.7029(13) 0.0369(18) Uani 0.5 1 d . U P C 2
C11A C 0.4155(3) 0.6274(4) 0.8146(9) 0.0410(16) Uani 0.5 1 d . U P C 2
H11A H 0.4124 0.6615 0.8829 0.049 Uiso 0.5 1 calc R . P C 2
C12A C 0.3996(4) 0.5591(4) 0.8232(12) 0.0392(18) Uani 0.5 1 d . U P C 2
H12A H 0.3853 0.5475 0.8963 0.047 Uiso 0.5 1 calc R . P C 2
C13A C 0.4694(4) 0.7351(4) 0.5837(12) 0.052(2) Uani 0.5 1 d . U P C 2
H13D H 0.4478 0.7331 0.4983 0.078 Uiso 0.5 1 calc GR . P C 2
H13E H 0.4921 0.7023 0.5757 0.078 Uiso 0.5 1 calc GR . P C 2
H13F H 0.4807 0.7831 0.5964 0.078 Uiso 0.5 1 calc GR . P C 2
C14A C 0.40778(19) 0.1245(3) 0.5541(6) 0.0384(12) Uani 0.5 1 d . . P C 2
C15A C 0.43349(19) 0.1308(3) 0.4522(6) 0.0404(11) Uani 0.5 1 d . . P C 2
H15A H 0.4392 0.1760 0.4189 0.049 Uiso 0.5 1 calc R . P C 2
C16A C 0.4509(2) 0.0693(3) 0.3990(6) 0.0455(12) Uani 0.5 1 d . . P C 2
H16A H 0.4692 0.0742 0.3347 0.055 Uiso 0.5 1 calc R . P C 2
C17A C 0.4408(2) 0.0020(3) 0.4426(6) 0.0446(12) Uani 0.5 1 d . . P C 2
C18A C 0.4135(2) -0.0049(3) 0.5372(7) 0.0494(14) Uani 0.5 1 d . . P C 2
H18A H 0.4057 -0.0503 0.5639 0.059 Uiso 0.5 1 calc R . P C 2
C19A C 0.39755(18) 0.0564(3) 0.5929(7) 0.0411(12) Uani 0.5 1 d . . P C 2
H19A H 0.3795 0.0511 0.6580 0.049 Uiso 0.5 1 calc R . P C 2
C20A C 0.4915(2) -0.0560(3) 0.3257(6) 0.0596(15) Uani 0.5 1 d . . P C 2
H20D H 0.4824 -0.0292 0.2394 0.089 Uiso 0.5 1 d R . P C 2
H20E H 0.5152 -0.0321 0.3847 0.089 Uiso 0.5 1 d R . P C 2
H20F H 0.5000 -0.1034 0.3027 0.089 Uiso 0.5 1 d R . P C 2
C21A C 0.3434(3) 0.4299(4) 0.7461(11) 0.0395(17) Uani 0.5 1 d . U P C 2
C22A C 0.3119(5) 0.4744(6) 0.6682(13) 0.057(2) Uani 0.5 1 d . U P C 2
H22A H 0.3194 0.5066 0.6030 0.068 Uiso 0.5 1 calc R . P C 2
C23A C 0.2687(4) 0.4716(7) 0.6860(12) 0.063(3) Uani 0.5 1 d . U P C 2
H23A H 0.2486 0.5037 0.6374 0.076 Uiso 0.5 1 calc R . P C 2
C24A C 0.2570(4) 0.4215(5) 0.7751(13) 0.063(2) Uani 0.5 1 d . U P C 2
C25A C 0.2877(3) 0.3756(4) 0.8481(9) 0.0588(18) Uani 0.5 1 d . U P C 2
H25A H 0.2795 0.3395 0.9044 0.071 Uiso 0.5 1 calc R . P C 2
C26A C 0.3309(2) 0.3821(4) 0.8397(8) 0.0466(14) Uani 0.5 1 d . U P C 2
H26A H 0.3513 0.3538 0.8979 0.056 Uiso 0.5 1 calc R . P C 2
C27A C 0.1848(2) 0.4649(4) 0.7237(12) 0.097(3) Uani 0.5 1 d . U P C 2
H27D H 0.1903 0.5127 0.7610 0.145 Uiso 0.5 1 calc GR . P C 2
H27E H 0.1570 0.4496 0.7367 0.145 Uiso 0.5 1 calc GR . P C 2
H27F H 0.1856 0.4647 0.6239 0.145 Uiso 0.5 1 calc GR . P C 2
C28A C 0.35216(19) 0.1777(3) 0.6658(6) 0.0402(12) Uani 0.5 1 d . U P C 2
C29A C 0.35241(18) 0.1776(3) 0.8088(6) 0.0500(12) Uani 0.5 1 d . U P C 2
H29A H 0.3784 0.1808 0.8728 0.060 Uiso 0.5 1 calc R . P C 2
C30A C 0.3153(2) 0.1729(4) 0.8606(7) 0.0572(14) Uani 0.5 1 d . U P C 2
H30A H 0.3163 0.1720 0.9585 0.069 Uiso 0.5 1 calc R . P C 2
C31A C 0.2761(2) 0.1696(4) 0.7661(9) 0.0574(17) Uani 0.5 1 d . U P C 2
C32A C 0.2738(3) 0.1674(7) 0.6154(14) 0.061(2) Uani 0.5 1 d . U P C 2
H32A H 0.2479 0.1630 0.5513 0.073 Uiso 0.5 1 calc R . P C 2
C33A C 0.3139(3) 0.1724(6) 0.5686(14) 0.053(2) Uani 0.5 1 d . U P C 2
H33A H 0.3141 0.1722 0.4714 0.064 Uiso 0.5 1 calc R . P C 2
C34A C 0.1996(6) 0.1782(13) 0.710(2) 0.144(6) Uani 0.5 1 d . U P C 2
H34D H 0.1762 0.1932 0.7530 0.217 Uiso 0.5 1 calc GR . P C 2
H34E H 0.1924 0.1337 0.6602 0.217 Uiso 0.5 1 calc GR . P C 2
H34F H 0.2049 0.2143 0.6437 0.217 Uiso 0.5 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.491(5) 2_656 ?
C1 C6 1.390(3) . ?
C1 C2 1.440(13) . ?
C1 C2A 1.401(11) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C6 C5 1.451(15) . ?
C6 C5A 1.370(16) . ?
O1 C10 1.357(10) . ?
O1 C13 1.413(14) . ?
O2 C17 1.390(7) . ?
O2 C20 1.445(6) . ?
O3 C24 1.410(14) . ?
O3 C27 1.418(13) . ?
O4 C31 1.411(12) . ?
O4 C34 1.32(2) . ?
N1 C5 1.421(11) . ?
N1 C7 1.416(11) . ?
N1 C21 1.426(15) . ?
N2 C3 1.430(9) . ?
N2 C14 1.419(8) . ?
N2 C28 1.437(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(9) . ?
C3 C4 1.384(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.413(14) . ?
C7 C8 1.434(19) . ?
C7 C12 1.373(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(16) . ?
C10 C11 1.396(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(11) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.386(8) . ?
C14 C19 1.398(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(8) . ?
C17 C18 1.371(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.388(14) . ?
C21 C26 1.371(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(13) . ?
C24 C25 1.378(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(10) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.367(12) . ?
C28 C33 1.407(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.432(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.329(17) . ?
C31 C32 1.323(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(9) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O1A C10A 1.381(9) . ?
O1A C13A 1.429(14) . ?
O2A C17A 1.375(7) . ?
O2A C20A 1.423(7) . ?
O3A C24A 1.337(14) . ?
O3A C27A 1.450(12) . ?
O4A C31A 1.388(10) . ?
O4A C34A 1.54(2) . ?
N1A C5A 1.392(11) . ?
N1A C7A 1.442(10) . ?
N1A C21A 1.443(15) . ?
N2A C3A 1.424(9) . ?
N2A C14A 1.413(7) . ?
N2A C28A 1.446(8) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.382(9) . ?
C3A C4A 1.395(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.359(13) . ?
C7A C8A 1.346(19) . ?
C7A C12A 1.396(14) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.395(10) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.375(16) . ?
C10A C11A 1.409(15) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.377(11) . ?
C12A H12A 0.9300 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A C15A 1.395(8) . ?
C14A C19A 1.377(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.408(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.379(8) . ?
C17A C18A 1.376(8) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.396(9) . ?
C19A H19A 0.9300 . ?
C20A C20A 1.643(11) 2_655 ?
C20A H20D 0.9594 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9605 . ?
C21A C22A 1.399(14) . ?
C21A C26A 1.375(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.421(18) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.363(12) . ?
C24A C25A 1.380(14) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.398(10) . ?
C26A H26A 0.9300 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A C29A 1.365(8) . ?
C28A C33A 1.384(12) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.371(8) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.392(10) . ?
C31A C32A 1.428(15) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.434(10) . ?
C33A H33A 0.9300 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C1 118.68(15) . 2_656 ?
C6 C1 C2 110.0(4) . . ?
C6 C1 C2A 128.6(4) . . ?
C2 C1 C1 131.3(3) . 2_656 ?
C2A C1 C1 112.7(3) . 2_656 ?
C1 C6 H6A 115.8 . . ?
C1 C6 H6B 123.7 . . ?
C1 C6 C5 128.3(5) . . ?
C5 C6 H6A 115.8 . . ?
C5A C6 C1 112.6(5) . . ?
C5A C6 H6B 123.7 . . ?
C10 O1 C13 117.6(9) . . ?
C17 O2 C20 116.1(5) . . ?
C24 O3 C27 119.1(10) . . ?
C34 O4 C31 113.6(12) . . ?
C5 N1 C21 118.3(9) . . ?
C7 N1 C5 122.5(11) . . ?
C7 N1 C21 118.6(9) . . ?
C3 N2 C28 116.1(5) . . ?
C14 N2 C3 122.4(5) . . ?
C14 N2 C28 119.5(5) . . ?
C1 C2 H2 117.1 . . ?
C3 C2 C1 125.8(7) . . ?
C3 C2 H2 117.1 . . ?
C2 C3 N2 121.8(8) . . ?
C4 C3 N2 118.2(7) . . ?
C4 C3 C2 120.0(8) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(8) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C6 126.9(10) . . ?
C4 C5 C6 115.3(8) . . ?
C4 C5 N1 117.7(11) . . ?
N1 C7 C8 122.1(10) . . ?
C12 C7 N1 119.8(13) . . ?
C12 C7 C8 118.0(9) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(12) . . ?
C10 C9 H9 119.5 . . ?
O1 C10 C9 125.3(11) . . ?
O1 C10 C11 116.4(9) . . ?
C11 C10 C9 118.3(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 121.2(10) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 120.6(5) . . ?
C15 C14 C19 118.7(6) . . ?
C19 C14 N2 120.7(6) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 O2 115.3(5) . . ?
C18 C17 O2 123.8(5) . . ?
C18 C17 C16 120.8(6) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 H19 119.3 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 118.3(9) . . ?
C26 C21 N1 121.2(8) . . ?
C26 C21 C22 120.5(9) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(9) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(11) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 O3 114.6(10) . . ?
C25 C24 O3 123.2(10) . . ?
C25 C24 C23 122.1(11) . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117.1(8) . . ?
C26 C25 H25 121.4 . . ?
C21 C26 C25 121.1(8) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 122.0(7) . . ?
C29 C28 C33 117.0(7) . . ?
C33 C28 N2 120.9(6) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(10) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(11) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 O4 123.5(10) . . ?
C32 C31 O4 115.0(10) . . ?
C32 C31 C30 121.5(9) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(8) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.7(7) . . ?
C32 C33 H33 119.1 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C10A O1A C13A 115.1(9) . . ?
C17A O2A C20A 117.5(5) . . ?
C24A O3A C27A 118.6(9) . . ?
C31A O4A C34A 110.0(9) . . ?
C5A N1A C7A 122.2(11) . . ?
C5A N1A C21A 119.3(9) . . ?
C7A N1A C21A 117.9(8) . . ?
C3A N2A C28A 116.5(5) . . ?
C14A N2A C3A 124.3(5) . . ?
C14A N2A C28A 117.8(5) . . ?
C1 C2A H2A 122.9 . . ?
C3A C2A C1 114.2(6) . . ?
C3A C2A H2A 122.9 . . ?
C2A C3A N2A 123.6(7) . . ?
C2A C3A C4A 119.8(7) . . ?
C4A C3A N2A 116.4(6) . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A C3A 121.6(8) . . ?
C5A C4A H4A 119.2 . . ?
C6 C5A N1A 114.0(9) . . ?
C4A C5A C6 123.1(10) . . ?
C4A C5A N1A 122.9(13) . . ?
C8A C7A N1A 121.7(10) . . ?
C8A C7A C12A 119.3(9) . . ?
C12A C7A N1A 119.0(11) . . ?
C7A C8A H8A 119.2 . . ?
C7A C8A C9A 121.6(10) . . ?
C9A C8A H8A 119.2 . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A C8A 120.2(12) . . ?
C10A C9A H9A 119.9 . . ?
O1A C10A C11A 115.9(9) . . ?
C9A C10A O1A 125.7(11) . . ?
C9A C10A C11A 118.3(9) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.5(9) . . ?
C12A C11A H11A 119.8 . . ?
C7A C12A H12A 119.9 . . ?
C11A C12A C7A 120.1(10) . . ?
C11A C12A H12A 119.9 . . ?
O1A C13A H13D 109.5 . . ?
O1A C13A H13E 109.5 . . ?
O1A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15A C14A N2A 121.5(5) . . ?
C19A C14A N2A 120.6(5) . . ?
C19A C14A C15A 117.8(6) . . ?
C14A C15A H15A 119.7 . . ?
C14A C15A C16A 120.7(5) . . ?
C16A C15A H15A 119.7 . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A C15A 119.8(5) . . ?
C17A C16A H16A 120.1 . . ?
O2A C17A C16A 124.4(6) . . ?
O2A C17A C18A 115.7(5) . . ?
C18A C17A C16A 119.9(6) . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.8(6) . . ?
C19A C18A H18A 120.1 . . ?
C14A C19A C18A 121.8(6) . . ?
C14A C19A H19A 119.1 . . ?
C18A C19A H19A 119.1 . . ?
O2A C20A C20A 150.0(7) . 2_655 ?
O2A C20A H20D 109.8 . . ?
O2A C20A H20E 109.0 . . ?
O2A C20A H20F 109.5 . . ?
C20A C20A H20D 48.6 2_655 . ?
C20A C20A H20E 99.1 2_655 . ?
C20A C20A H20F 68.9 2_655 . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.4 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A N1A 121.4(9) . . ?
C26A C21A N1A 121.2(8) . . ?
C26A C21A C22A 117.3(9) . . ?
C21A C22A H22A 119.1 . . ?
C21A C22A C23A 121.8(9) . . ?
C23A C22A H22A 119.1 . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A C22A 119.2(10) . . ?
C24A C23A H23A 120.4 . . ?
O3A C24A C23A 122.6(11) . . ?
O3A C24A C25A 118.3(9) . . ?
C23A C24A C25A 119.1(10) . . ?
C24A C25A H25A 119.1 . . ?
C24A C25A C26A 121.7(8) . . ?
C26A C25A H25A 119.1 . . ?
C21A C26A C25A 120.5(7) . . ?
C21A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
O3A C27A H27D 109.5 . . ?
O3A C27A H27E 109.5 . . ?
O3A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29A C28A N2A 120.8(5) . . ?
C29A C28A C33A 120.2(7) . . ?
C33A C28A N2A 118.9(7) . . ?
C28A C29A H29A 119.2 . . ?
C28A C29A C30A 121.7(6) . . ?
C30A C29A H29A 119.2 . . ?
C29A C30A H30A 120.1 . . ?
C29A C30A C31A 119.8(6) . . ?
C31A C30A H30A 120.1 . . ?
O4A C31A C30A 116.5(8) . . ?
O4A C31A C32A 122.4(8) . . ?
C30A C31A C32A 121.1(7) . . ?
C31A C32A H32A 121.9 . . ?
C31A C32A C33A 116.1(10) . . ?
C33A C32A H32A 121.9 . . ?
C28A C33A C32A 121.0(10) . . ?
C28A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
O4A C34A H34D 109.5 . . ?
O4A C34A H34E 109.5 . . ?
O4A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
C1 C1 C6 C5 176.5(8) 2_656 . . . ?
C1 C1 C6 C5A -176.4(7) 2_656 . . . ?
C1 C1 C2 C3 179.3(7) 2_656 . . . ?
C1 C1 C2A C3A 176.9(6) 2_656 . . . ?
C1 C6 C5 N1 178.7(9) . . . . ?
C1 C6 C5 C4 3.4(15) . . . . ?
C1 C6 C5A N1A 178.9(9) . . . . ?
C1 C6 C5A C4A -2.5(14) . . . . ?
C1 C2 C3 N2 -177.5(8) . . . . ?
C1 C2 C3 C4 4.2(15) . . . . ?
C1 C2A C3A N2A -175.5(6) . . . . ?
C1 C2A C3A C4A 1.6(12) . . . . ?
C6 C1 C2 C3 1.1(12) . . . . ?
C6 C1 C2A C3A -0.1(11) . . . . ?
O1 C10 C11 C12 175.6(9) . . . . ?
O2 C17 C18 C19 174.8(6) . . . . ?
O3 C24 C25 C26 176.8(8) . . . . ?
O4 C31 C32 C33 -177.5(8) . . . . ?
N1 C7 C8 C9 172.5(12) . . . . ?
N1 C7 C12 C11 -172.4(10) . . . . ?
N1 C21 C22 C23 176.6(10) . . . . ?
N1 C21 C26 C25 -177.2(7) . . . . ?
N2 C3 C4 C5 175.7(9) . . . . ?
N2 C14 C15 C16 175.9(5) . . . . ?
N2 C14 C19 C18 -177.1(6) . . . . ?
N2 C28 C29 C30 -178.3(9) . . . . ?
N2 C28 C33 C32 -179.8(7) . . . . ?
C2 C1 C6 C5 -4.9(10) . . . . ?
C2 C3 C4 C5 -5.9(13) . . . . ?
C3 N2 C14 C15 -43.7(9) . . . . ?
C3 N2 C14 C19 137.2(7) . . . . ?
C3 N2 C28 C29 143.4(8) . . . . ?
C3 N2 C28 C33 -39.0(9) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
C3 C4 C5 N1 -173.3(10) . . . . ?
C5 N1 C7 C8 35.7(18) . . . . ?
C5 N1 C7 C12 -148.5(12) . . . . ?
C5 N1 C21 C22 -117.1(12) . . . . ?
C5 N1 C21 C26 62.2(14) . . . . ?
C7 N1 C5 C6 33(2) . . . . ?
C7 N1 C5 C4 -152.1(11) . . . . ?
C7 N1 C21 C22 54.3(14) . . . . ?
C7 N1 C21 C26 -126.4(10) . . . . ?
C7 C8 C9 C10 0.3(18) . . . . ?
C8 C7 C12 C11 3.6(16) . . . . ?
C8 C9 C10 O1 -175.3(11) . . . . ?
C8 C9 C10 C11 2.7(18) . . . . ?
C9 C10 C11 C12 -2.5(15) . . . . ?
C10 C11 C12 C7 -0.7(15) . . . . ?
C12 C7 C8 C9 -3.4(17) . . . . ?
C13 O1 C10 C9 8.5(16) . . . . ?
C13 O1 C10 C11 -169.4(9) . . . . ?
C14 N2 C3 C2 -24.2(11) . . . . ?
C14 N2 C3 C4 154.1(7) . . . . ?
C14 N2 C28 C29 -52.2(10) . . . . ?
C14 N2 C28 C33 125.4(7) . . . . ?
C14 C15 C16 C17 2.8(9) . . . . ?
C15 C14 C19 C18 3.8(10) . . . . ?
C15 C16 C17 O2 -176.2(5) . . . . ?
C15 C16 C17 C18 0.7(10) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C17 C18 C19 C14 -0.4(10) . . . . ?
C19 C14 C15 C16 -5.0(9) . . . . ?
C20 O2 C17 C16 171.5(6) . . . . ?
C20 O2 C17 C18 -5.3(9) . . . . ?
C21 N1 C5 C6 -156.2(11) . . . . ?
C21 N1 C5 C4 19.0(17) . . . . ?
C21 N1 C7 C8 -135.3(12) . . . . ?
C21 N1 C7 C12 40.5(16) . . . . ?
C21 C22 C23 C24 1.8(18) . . . . ?
C22 C21 C26 C25 2.1(12) . . . . ?
C22 C23 C24 O3 -177.7(10) . . . . ?
C22 C23 C24 C25 -0.2(18) . . . . ?
C23 C24 C25 C26 -0.5(15) . . . . ?
C24 C25 C26 C21 -0.5(11) . . . . ?
C26 C21 C22 C23 -2.7(15) . . . . ?
C27 O3 C24 C23 174.0(10) . . . . ?
C27 O3 C24 C25 -3.5(15) . . . . ?
C28 N2 C3 C2 139.7(8) . . . . ?
C28 N2 C3 C4 -42.0(9) . . . . ?
C28 N2 C14 C15 152.9(6) . . . . ?
C28 N2 C14 C19 -26.2(9) . . . . ?
C28 C29 C30 C31 -2.6(18) . . . . ?
C29 C28 C33 C32 -2.1(11) . . . . ?
C29 C30 C31 O4 179.6(10) . . . . ?
C29 C30 C31 C32 -1.2(19) . . . . ?
C30 C31 C32 C33 3.3(16) . . . . ?
C31 C32 C33 C28 -1.6(13) . . . . ?
C33 C28 C29 C30 4.1(13) . . . . ?
C34 O4 C31 C30 4.3(18) . . . . ?
C34 O4 C31 C32 -174.9(12) . . . . ?
O1A C10A C11A C12A 179.8(8) . . . . ?
O2A C17A C18A C19A 175.5(5) . . . . ?
O3A C24A C25A C26A -173.8(8) . . . . ?
O4A C31A C32A C33A 177.6(8) . . . . ?
N1A C7A C8A C9A -179.7(12) . . . . ?
N1A C7A C12A C11A -180.0(10) . . . . ?
N1A C21A C22A C23A -176.1(10) . . . . ?
N1A C21A C26A C25A -178.7(8) . . . . ?
N2A C3A C4A C5A 173.7(9) . . . . ?
N2A C14A C15A C16A 177.3(6) . . . . ?
N2A C14A C19A C18A -179.4(6) . . . . ?
N2A C28A C29A C30A 177.4(6) . . . . ?
N2A C28A C33A C32A -177.4(8) . . . . ?
C2A C1 C6 C5A 0.5(9) . . . . ?
C2A C3A C4A C5A -3.6(14) . . . . ?
C3A N2A C14A C15A -40.6(9) . . . . ?
C3A N2A C14A C19A 141.4(7) . . . . ?
C3A N2A C28A C29A -59.5(8) . . . . ?
C3A N2A C28A C33A 118.4(8) . . . . ?
C3A C4A C5A C6 4.2(17) . . . . ?
C3A C4A C5A N1A -177.4(11) . . . . ?
C5A N1A C7A C8A 43.0(18) . . . . ?
C5A N1A C7A C12A -136.7(13) . . . . ?
C5A N1A C21A C22A -132.7(13) . . . . ?
C5A N1A C21A C26A 50.3(15) . . . . ?
C7A N1A C5A C6 27.5(18) . . . . ?
C7A N1A C5A C4A -151.0(12) . . . . ?
C7A N1A C21A C22A 39.0(15) . . . . ?
C7A N1A C21A C26A -138.0(10) . . . . ?
C7A C8A C9A C10A -1.8(19) . . . . ?
C8A C7A C12A C11A 0.4(17) . . . . ?
C8A C9A C10A O1A -179.8(10) . . . . ?
C8A C9A C10A C11A 3.2(18) . . . . ?
C9A C10A C11A C12A -2.9(15) . . . . ?
C10A C11A C12A C7A 1.1(14) . . . . ?
C12A C7A C8A C9A -0.1(18) . . . . ?
C13A O1A C10A C9A 7.5(15) . . . . ?
C13A O1A C10A C11A -175.4(8) . . . . ?
C14A N2A C3A C2A -22.9(12) . . . . ?
C14A N2A C3A C4A 160.0(6) . . . . ?
C14A N2A C28A C29A 107.6(7) . . . . ?
C14A N2A C28A C33A -74.5(9) . . . . ?
C14A C15A C16A C17A 3.3(9) . . . . ?
C15A C14A C19A C18A 2.5(9) . . . . ?
C15A C16A C17A O2A -177.5(6) . . . . ?
C15A C16A C17A C18A 0.4(9) . . . . ?
C16A C17A C18A C19A -2.5(9) . . . . ?
C17A O2A C20A C20A -98.3(6) . . . 2_655 ?
C17A C18A C19A C14A 1.1(9) . . . . ?
C19A C14A C15A C16A -4.6(9) . . . . ?
C20A O2A C17A C16A 9.4(9) . . . . ?
C20A O2A C17A C18A -168.5(5) . . . . ?
C21A N1A C5A C6 -161.1(9) . . . . ?
C21A N1A C5A C4A 20.3(19) . . . . ?
C21A N1A C7A C8A -128.5(13) . . . . ?
C21A N1A C7A C12A 51.9(15) . . . . ?
C21A C22A C23A C24A -3.9(18) . . . . ?
C22A C21A C26A C25A 4.2(13) . . . . ?
C22A C23A C24A O3A 179.0(11) . . . . ?
C22A C23A C24A C25A 1.4(17) . . . . ?
C23A C24A C25A C26A 3.9(16) . . . . ?
C24A C25A C26A C21A -6.8(13) . . . . ?
C26A C21A C22A C23A 1.1(16) . . . . ?
C27A O3A C24A C23A 1.6(16) . . . . ?
C27A O3A C24A C25A 179.2(9) . . . . ?
C28A N2A C3A C2A 143.3(8) . . . . ?
C28A N2A C3A C4A -33.8(9) . . . . ?
C28A N2A C14A C15A 153.4(6) . . . . ?
C28A N2A C14A C19A -24.7(8) . . . . ?
C28A C29A C30A C31A -1.4(10) . . . . ?
C29A C28A C33A C32A 0.5(13) . . . . ?
C29A C30A C31A O4A -177.5(6) . . . . ?
C29A C30A C31A C32A 3.1(12) . . . . ?
C30A C31A C32A C33A -3.0(14) . . . . ?
C31A C32A C33A C28A 1.2(15) . . . . ?
C33A C28A C29A C30A -0.4(11) . . . . ?
C34A O4A C31A C30A 169.7(11) . . . . ?
C34A O4A C31A C32A -10.9(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
