# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_CC2-R_para-xylene
_database_code_depnum_ccdc_archive 'CCDC 1520508'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2015-07-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H60 N12, 1.7(C8 H10)'
_chemical_formula_sum            'C67.59 H76.99 N12'
_chemical_formula_weight         1057.51
_chemical_absolute_configuration ?
_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 0.0030 0.0020 '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 0.0060 0.0030 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.1553(19)
_cell_length_b                   19.490(4)
_cell_length_c                   30.332(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6595(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.8928.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2266
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34167
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.400
_diffrn_reflns_theta_max         22.501
_diffrn_reflns_theta_min         1.649
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7494
_reflns_number_total             9431
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.0(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.084
_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)+(0.1520P)²+0.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2297
_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
 C75-C72
 1.52 with sigma of 0.02
 C68-C74
 1.52 with sigma of 0.02
 C74-C68 = C75-C72 = C71-C77 = C69-C76
 1.49 with sigma of 0.02
 C68-C76 \\sim C76-C70
 with sigma of 0.02
 C73-C75 \\sim C71-C75
 with sigma of 0.02
 C73-C75 \\sim C75-C71
 with sigma of 0.02
 C72-C77 \\sim C77-C70
 with sigma of 0.02
 C69-C74 \\sim C73-C74
 with sigma of 0.02
 C73-C74 \\sim C74-C69
 with sigma of 0.02
3. Restrained planarity
 C60, C61, C62, C63, C64, C65, C66, C67
 with sigma of 0.001
 C68, C69, C70, C71, C72, C73, C74, C75, C76, C77
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uiso(C73) = Uiso(C68) = Uiso(C69) = Uiso(C74) = Uiso(C70) = Uiso(C76) =
Uiso(C72) = Uiso(C71) = Uiso(C75) = Uiso(C77)
5. Rigid body (RIGU) restrains
 C66, C60, C61, C62, C63, C64, C65, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H48B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=1-FVAR(1)
 Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
 Sof(H52B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(2)
 Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(H37B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(3)
 Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(3)
 Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(4)
 Sof(H56B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(4)
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(5)
 Sof(H41B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(5)
 Sof(H68)=Sof(H69)=Sof(H71)=Sof(H72)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=0.5*FVAR(7)
 Sof(C60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(C69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(C72)=
 Sof(C73)=Sof(H73)=FVAR(6)
7.a Ternary CH refined with riding coordinates:
 C46(H46)
7.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C41(H41A,H41B), C42(H42A,H42B), C45(H45A,
 H45B), C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C53(H53A,H53B),
 C56(H56A,H56B), C57(H57A,H57B)
7.c Me refined with riding coordinates:
 C59(H59A,H59B,H59C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C61(H61), C62(H62), C63(H63), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72), C73(H73)
7.e Fitted hexagon refined as free rotating group:
 C68(C69,C70,C71,C72,C73)
7.f Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C55(H55A,H55B,
 H55C), C54(H54A,H54B,H54C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C58(H58A,
 H58B,H58C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.2922(5) 0.4386(3) 0.6608(3) 0.1011(19) Uani 1 1 d . . . . .
N2 N 0.3133(5) 0.4893(3) 0.7506(2) 0.0921(18) Uani 1 1 d . . . . .
N3 N 0.7687(5) 0.6588(3) 0.81988(18) 0.0807(15) Uani 1 1 d . . . . .
N4 N 0.9979(4) 0.6569(3) 0.77024(17) 0.0755(13) Uani 1 1 d . . . . .
N5 N 0.7283(4) 0.9525(2) 0.59298(18) 0.0710(13) Uani 1 1 d . . . . .
N6 N 0.9584(4) 0.8765(3) 0.61647(16) 0.0661(12) Uani 1 1 d . . . . .
N7 N 0.2685(4) 0.8131(3) 0.78332(18) 0.0785(14) Uani 1 1 d . . . . .
N8 N 0.2699(4) 0.9270(3) 0.71913(19) 0.0747(13) Uani 1 1 d . . . . .
N9 N 0.2609(4) 0.8022(3) 0.52127(17) 0.0755(13) Uani 1 1 d . . . . .
N10 N 0.3222(4) 0.6548(3) 0.50445(19) 0.0780(14) Uani 1 1 d . . . . .
N11 N 0.7839(4) 0.4698(3) 0.5501(2) 0.0824(15) Uani 1 1 d . . . . .
N12 N 1.0007(4) 0.5542(2) 0.56917(18) 0.0694(12) Uani 1 1 d . . . . .
C1 C 0.4169(5) 0.7230(3) 0.7804(2) 0.0732(16) Uani 1 1 d . . . . .
C2 C 0.5338(5) 0.7055(3) 0.7910(2) 0.0777(16) Uani 1 1 d . . . . .
H2 H 0.5878 0.7401 0.8006 0.093 Uiso 1 1 calc R . . . .
C3 C 0.5729(5) 0.6379(3) 0.7877(2) 0.0734(16) Uani 1 1 d . . . . .
C4 C 0.4945(6) 0.5886(3) 0.7740(2) 0.0771(16) Uani 1 1 d . . . . .
H4 H 0.5206 0.5423 0.7719 0.093 Uiso 1 1 calc R . . . .
C5 C 0.3757(6) 0.6053(3) 0.7630(2) 0.0754(16) Uani 1 1 d . . . . .
C6 C 0.3394(5) 0.6719(3) 0.7664(2) 0.0757(17) Uani 1 1 d . . . . .
H6 H 0.2591 0.6835 0.7590 0.091 Uiso 1 1 calc R . . . .
C7 C 0.3756(6) 0.7943(3) 0.7861(2) 0.0835(18) Uani 1 1 d . . . . .
H7 H 0.4342 0.8283 0.7924 0.100 Uiso 1 1 calc R . . . .
C8 C 0.6940(6) 0.6172(4) 0.8029(2) 0.0774(17) Uani 1 1 d . . . . .
H8 H 0.7169 0.5706 0.7998 0.093 Uiso 1 1 calc R . . . .
C9 C 0.2909(6) 0.5521(3) 0.7497(2) 0.0783(17) Uani 1 1 d . . . . .
H9 H 0.2140 0.5661 0.7397 0.094 Uiso 1 1 calc R . . . .
C10 C 0.3298(5) 0.9034(3) 0.6446(2) 0.0750(17) Uani 1 1 d . . . . .
C11 C 0.3007(5) 0.8725(3) 0.6054(2) 0.0793(17) Uani 1 1 d . . . . .
H11 H 0.2242 0.8518 0.6021 0.095 Uiso 1 1 calc R . . . .
C12 C 0.3825(5) 0.8712(3) 0.5700(2) 0.0746(16) Uani 1 1 d . . . . .
C13 C 0.4933(5) 0.9014(3) 0.5753(2) 0.0748(15) Uani 1 1 d . . . . .
H13 H 0.5483 0.9017 0.5514 0.090 Uiso 1 1 calc R . . . .
C14 C 0.5261(5) 0.9319(3) 0.6156(2) 0.0765(17) Uani 1 1 d . . . . .
C15 C 0.4456(5) 0.9329(3) 0.6498(2) 0.0784(17) Uani 1 1 d . . . . .
H15 H 0.4672 0.9535 0.6770 0.094 Uiso 1 1 calc R . . . .
C16 C 0.2460(6) 0.9012(3) 0.6814(3) 0.0819(18) Uani 1 1 d . . . . .
H16 H 0.1705 0.8796 0.6772 0.098 Uiso 1 1 calc R . . . .
C17 C 0.3553(5) 0.8351(3) 0.5287(2) 0.0751(16) Uani 1 1 d . . . . .
H17 H 0.4136 0.8367 0.5059 0.090 Uiso 1 1 calc R . . . .
C18 C 0.6489(6) 0.9587(3) 0.6220(2) 0.0737(16) Uani 1 1 d . . . . .
H18 H 0.6682 0.9813 0.6488 0.088 Uiso 1 1 calc R . . . .
C19 C 1.0073(4) 0.7010(3) 0.69642(18) 0.0618(14) Uani 1 1 d . . . . .
C20 C 0.9977(4) 0.7599(3) 0.67148(18) 0.0610(13) Uani 1 1 d . . . . .
H20 H 0.9935 0.8033 0.6856 0.073 Uiso 1 1 calc R . . . .
C21 C 0.9940(4) 0.7561(3) 0.62533(18) 0.0610(13) Uani 1 1 d . . . . .
C22 C 1.0011(4) 0.6931(3) 0.60510(19) 0.0618(13) Uani 1 1 d . . . . .
H22 H 1.0001 0.6903 0.5738 0.074 Uiso 1 1 calc R . . . .
C23 C 1.0099(4) 0.6319(3) 0.63049(19) 0.0625(13) Uani 1 1 d . . . . .
C24 C 1.0140(4) 0.6375(3) 0.67622(19) 0.0628(13) Uani 1 1 d . . . . .
H24 H 1.0216 0.5973 0.6937 0.075 Uiso 1 1 calc R . . . .
C25 C 1.0027(5) 0.7073(3) 0.74515(19) 0.0666(14) Uani 1 1 d . . . . .
H25 H 1.0034 0.7519 0.7578 0.080 Uiso 1 1 calc R . . . .
C26 C 0.9765(4) 0.8189(3) 0.59900(19) 0.0595(13) Uani 1 1 d . . . . .
H26 H 0.9790 0.8158 0.5678 0.071 Uiso 1 1 calc R . . . .
C27 C 1.0103(4) 0.5648(3) 0.6101(2) 0.0658(14) Uani 1 1 d . . . . .
H27 H 1.0182 0.5259 0.6289 0.079 Uiso 1 1 calc R . . . .
C28 C 0.5815(6) 0.5124(4) 0.5542(3) 0.0823(18) Uani 1 1 d . . . . .
C29 C 0.5014(6) 0.5582(4) 0.5365(2) 0.0859(18) Uani 1 1 d . . . . .
H29 H 0.5251 0.5861 0.5123 0.103 Uiso 1 1 calc R . . . .
C30 C 0.3836(6) 0.5643(4) 0.5538(2) 0.0844(18) Uani 1 1 d . . . . .
C31 C 0.3522(6) 0.5233(4) 0.5884(3) 0.097(2) Uani 1 1 d . . . . .
H31 H 0.2729 0.5261 0.5996 0.116 Uiso 1 1 calc R . . . .
C32 C 0.4320(6) 0.4773(4) 0.6078(3) 0.102(2) Uani 1 1 d . . . . .
C33 C 0.5465(6) 0.4720(4) 0.5911(3) 0.097(2) Uani 1 1 d . . . . .
H33 H 0.6022 0.4413 0.6042 0.117 Uiso 1 1 calc R . . . .
C34 C 0.7019(6) 0.5082(4) 0.5355(2) 0.0823(18) Uani 1 1 d . . . . .
H34 H 0.7196 0.5362 0.5107 0.099 Uiso 1 1 calc R . . . .
C35 C 0.2978(6) 0.6119(4) 0.5350(2) 0.0843(19) Uani 1 1 d . . . . .
H35 H 0.2182 0.6110 0.5460 0.101 Uiso 1 1 calc R . . . .
C36 C 0.3960(7) 0.4364(4) 0.6447(3) 0.105(3) Uani 1 1 d . . . . .
H36 H 0.4530 0.4063 0.6575 0.126 Uiso 1 1 calc R . . . .
C37 C 0.2201(6) 0.4417(4) 0.7359(3) 0.097(2) Uani 1 1 d . . . . .
H37A H 0.1500 0.4679 0.7251 0.116 Uiso 1 1 calc R . . A 7
H37B H 0.1938 0.4129 0.7610 0.116 Uiso 0.634(19) 1 calc R . P B 7
C38 C 0.2680(7) 0.3965(4) 0.6995(3) 0.106(3) Uani 1 1 d . . . . .
H38A H 0.3426 0.3736 0.7093 0.128 Uiso 1 1 calc R . . B 6
H38B H 0.2084 0.3606 0.6921 0.128 Uiso 0.366(19) 1 calc R . P B 6
C41 C 1.0014(5) 0.4828(3) 0.5537(2) 0.0788(17) Uani 1 1 d . . . . .
H41A H 0.9999 0.4515 0.5795 0.095 Uiso 1 1 calc R . . C 10
H41B H 1.0761 0.4740 0.5371 0.095 Uiso 0.556(16) 1 calc R . P D 10
C42 C 0.8948(6) 0.4683(4) 0.5247(3) 0.0866(19) Uani 1 1 d . . . . .
H42A H 0.8908 0.5031 0.5009 0.104 Uiso 1 1 calc R . . D 11
H42B H 0.9042 0.4227 0.5108 0.104 Uiso 0.444(16) 1 calc R . P D 11
C45 C 0.2247(5) 0.6921(3) 0.4855(2) 0.0746(16) Uani 1 1 d . . . . .
H45A H 0.1539 0.6876 0.5049 0.089 Uiso 1 1 calc R . . . .
H45B H 0.2040 0.6711 0.4567 0.089 Uiso 1 1 calc R . . . .
C46 C 0.2502(6) 0.7661(4) 0.4785(2) 0.0799(18) Uani 1 1 d . . . . .
H46 H 0.3279 0.7706 0.4623 0.096 Uiso 1 1 calc R . . . .
C47 C 0.1519(7) 0.7972(4) 0.4508(3) 0.099(2) Uani 1 1 d . . . . .
H47A H 0.0753 0.7932 0.4664 0.148 Uiso 1 1 calc GR . . . .
H47B H 0.1470 0.7728 0.4226 0.148 Uiso 1 1 calc GR . . . .
H47C H 0.1697 0.8457 0.4454 0.148 Uiso 1 1 calc GR . . . .
C48 C 0.1824(5) 0.9188(3) 0.7539(2) 0.0770(17) Uani 1 1 d . . . . .
H48A H 0.1143 0.8909 0.7431 0.092 Uiso 1 1 calc R . . E 1
H48B H 0.1512 0.9643 0.7628 0.092 Uiso 0.773(18) 1 calc R . P F 1
C49 C 0.2398(6) 0.8840(3) 0.7930(2) 0.0830(18) Uani 1 1 d . . . . .
H49A H 0.3141 0.9088 0.8011 0.100 Uiso 1 1 calc R . . F 2
H49B H 0.1845 0.8859 0.8184 0.100 Uiso 0.227(18) 1 calc R . P F 2
C52 C 0.8456(5) 0.9829(3) 0.6016(2) 0.0727(15) Uani 1 1 d . . . . .
H52A H 0.8539 0.9921 0.6336 0.087 Uiso 1 1 calc R . . G 5
H52B H 0.8522 1.0271 0.5858 0.087 Uiso 0.612(16) 1 calc R . P H 5
C53 C 0.9451(5) 0.9356(3) 0.5868(2) 0.0689(15) Uani 1 1 d . . . . .
H53A H 0.9277 0.9190 0.5566 0.083 Uiso 1 1 calc R . . H 4
H53B H 1.0215 0.9615 0.5859 0.083 Uiso 0.388(16) 1 calc R . P H 4
C56 C 0.9875(6) 0.6697(4) 0.8173(2) 0.0824(18) Uani 1 1 d . . . . .
H56A H 0.9775 0.7195 0.8226 0.099 Uiso 1 1 calc R . . I 8
H56B H 1.0615 0.6545 0.8324 0.099 Uiso 0.534(19) 1 calc R . P J 8
C57 C 0.8812(6) 0.6314(4) 0.8358(2) 0.0841(18) Uani 1 1 d . . . . .
H57A H 0.8871 0.5824 0.8274 0.101 Uiso 1 1 calc R . . J 9
H57B H 0.8828 0.6342 0.8684 0.101 Uiso 0.466(19) 1 calc R . P J 9
C51 C 0.1570(10) 0.8851(7) 0.8331(4) 0.115(4) Uani 0.773(18) 1 d . . P F 1
H51A H 0.0781 0.8671 0.8248 0.172 Uiso 0.773(18) 1 calc GR . P F 1
H51B H 0.1485 0.9323 0.8437 0.172 Uiso 0.773(18) 1 calc GR . P F 1
H51C H 0.1912 0.8565 0.8565 0.172 Uiso 0.773(18) 1 calc GR . P F 1
C50 C 0.137(3) 0.9835(15) 0.7684(10) 0.079(10) Uani 0.227(18) 1 d . . P F 2
H50A H 0.2034 1.0124 0.7784 0.118 Uiso 0.227(18) 1 calc GR . P F 2
H50B H 0.0807 0.9763 0.7928 0.118 Uiso 0.227(18) 1 calc GR . P F 2
H50C H 0.0952 1.0063 0.7440 0.118 Uiso 0.227(18) 1 calc GR . P F 2
C55 C 1.0618(9) 0.9775(5) 0.5856(4) 0.078(4) Uani 0.612(16) 1 d . . P H 3
H55A H 1.0810 0.9937 0.6154 0.117 Uiso 0.612(16) 1 calc GR . P H 3
H55B H 1.0515 1.0170 0.5659 0.117 Uiso 0.612(16) 1 calc GR . P H 3
H55C H 1.1273 0.9486 0.5747 0.117 Uiso 0.612(16) 1 calc GR . P H 3
C54 C 0.8558(17) 1.0425(8) 0.5655(7) 0.093(7) Uani 0.388(16) 1 d . . P H 4
H54A H 0.8435 1.0231 0.5360 0.139 Uiso 0.388(16) 1 calc GR . P H 4
H54B H 0.9355 1.0635 0.5671 0.139 Uiso 0.388(16) 1 calc GR . P H 4
H54C H 0.7946 1.0775 0.5712 0.139 Uiso 0.388(16) 1 calc GR . P H 4
C40 C 0.1821(14) 0.3424(8) 0.6905(8) 0.159(9) Uani 0.634(19) 1 d . . P B 5
H40A H 0.1806 0.3102 0.7153 0.239 Uiso 0.634(19) 1 calc GR . P B 5
H40B H 0.2055 0.3179 0.6636 0.239 Uiso 0.634(19) 1 calc GR . P B 5
H40C H 0.1023 0.3624 0.6866 0.239 Uiso 0.634(19) 1 calc GR . P B 5
C39 C 0.1810(19) 0.3950(10) 0.7712(6) 0.093(8) Uani 0.366(19) 1 d . . P B 6
H39A H 0.2504 0.3815 0.7890 0.139 Uiso 0.366(19) 1 calc GR . P B 6
H39B H 0.1444 0.3541 0.7581 0.139 Uiso 0.366(19) 1 calc GR . P B 6
H39C H 0.1223 0.4184 0.7899 0.139 Uiso 0.366(19) 1 calc GR . P B 6
C58 C 1.1045(10) 0.6540(7) 0.8407(4) 0.067(5) Uani 0.466(19) 1 d . . P J 7
H58A H 1.1305 0.6074 0.8333 0.101 Uiso 0.466(19) 1 calc GR . P J 7
H58B H 1.0928 0.6576 0.8726 0.101 Uiso 0.466(19) 1 calc GR . P J 7
H58C H 1.1658 0.6869 0.8313 0.101 Uiso 0.466(19) 1 calc GR . P J 7
C59 C 0.883(2) 0.6363(17) 0.8882(7) 0.194(14) Uani 0.534(19) 1 d . . P J 8
H59A H 0.9583 0.6178 0.8994 0.291 Uiso 0.534(19) 1 calc R . P J 8
H59B H 0.8745 0.6844 0.8972 0.291 Uiso 0.534(19) 1 calc R . P J 8
H59C H 0.8156 0.6097 0.9003 0.291 Uiso 0.534(19) 1 calc R . P J 8
C43 C 1.1090(10) 0.4653(7) 0.5254(5) 0.072(5) Uani 0.444(16) 1 d . . P D 9
H43A H 1.1192 0.5006 0.5027 0.109 Uiso 0.444(16) 1 calc GR . P D 9
H43B H 1.0965 0.4206 0.5114 0.109 Uiso 0.444(16) 1 calc GR . P D 9
H43C H 1.1810 0.4635 0.5439 0.109 Uiso 0.444(16) 1 calc GR . P D 9
C44 C 0.9198(16) 0.3950(11) 0.5055(9) 0.167(11) Uani 0.556(16) 1 d . . P D 10
H44A H 0.9528 0.3656 0.5288 0.251 Uiso 0.556(16) 1 calc GR . P D 10
H44B H 0.9774 0.3984 0.4812 0.251 Uiso 0.556(16) 1 calc GR . P D 10
H44C H 0.8447 0.3751 0.4946 0.251 Uiso 0.556(16) 1 calc GR . P D 10
C60 C 0.6357(6) 0.6330(5) 0.67097(13) 0.090(2) Uani 0.849(7) 1 d . U P . .
C61 C 0.6949(6) 0.6916(5) 0.67520(11) 0.093(2) Uani 0.849(7) 1 d . U P . .
H61 H 0.7786 0.6909 0.6811 0.112 Uiso 0.849(7) 1 calc R . P . .
C62 C 0.6372(7) 0.7532(6) 0.67116(16) 0.115(3) Uani 0.849(7) 1 d . U P . .
H62 H 0.6803 0.7950 0.6742 0.138 Uiso 0.849(7) 1 calc R . P . .
C63 C 0.5158(7) 0.7540(5) 0.66258(16) 0.099(3) Uani 0.849(7) 1 d . U P . .
H63 H 0.4756 0.7968 0.6598 0.118 Uiso 0.849(7) 1 calc R . P . .
C64 C 0.4539(6) 0.6959(4) 0.65815(14) 0.0723(19) Uani 0.849(7) 1 d . U P . .
C65 C 0.5133(6) 0.6356(4) 0.66230(15) 0.088(2) Uani 0.849(7) 1 d . U P . .
H65 H 0.4701 0.5939 0.6592 0.105 Uiso 0.849(7) 1 calc R . P . .
C66 C 0.7017(9) 0.5683(6) 0.6756(2) 0.134(4) Uani 0.849(7) 1 d . U P . .
H66A H 0.7496 0.5601 0.6490 0.201 Uiso 0.849(7) 1 calc GR . P . .
H66B H 0.6448 0.5305 0.6796 0.201 Uiso 0.849(7) 1 calc GR . P . .
H66C H 0.7548 0.5709 0.7013 0.201 Uiso 0.849(7) 1 calc GR . P . .
C67 C 0.3201(6) 0.6964(5) 0.6487(2) 0.091(3) Uani 0.849(7) 1 d . U P . .
H67A H 0.2803 0.7287 0.6686 0.137 Uiso 0.849(7) 1 calc GR . P . .
H67B H 0.2874 0.6503 0.6532 0.137 Uiso 0.849(7) 1 calc GR . P . .
H67C H 0.3065 0.7106 0.6181 0.137 Uiso 0.849(7) 1 calc GR . P . .
C68 C 0.435(2) 0.7251(6) 0.9060(4) 0.398(10) Uiso 0.849(7) 1 d D . P . .
H68 H 0.3975 0.6950 0.8856 0.478 Uiso 0.424(3) 1 calc R . P K 2
C69 C 0.365(2) 0.7628(7) 0.9353(5) 0.398(10) Uiso 0.849(7) 1 d DG . P K .
H69 H 0.2804 0.7585 0.9349 0.478 Uiso 0.424(3) 1 calc R . P K 1
C70 C 0.420(2) 0.8069(7) 0.9652(5) 0.398(10) Uiso 0.849(7) 1 d DG . P K .
H70 H 0.3723 0.8327 0.9853 0.478 Uiso 0.849(7) 1 calc R . P . .
C71 C 0.544(2) 0.8133(7) 0.9658(5) 0.398(10) Uiso 0.849(7) 1 d DG . P K .
H71 H 0.5812 0.8435 0.9863 0.478 Uiso 0.424(3) 1 calc R . P K 1
C72 C 0.613(2) 0.7756(7) 0.9366(5) 0.398(10) Uiso 0.849(7) 1 d DG . P K .
H72 H 0.6982 0.7799 0.9370 0.478 Uiso 0.424(3) 1 calc R . P K 2
C73 C 0.559(2) 0.7315(7) 0.9066(5) 0.398(10) Uiso 0.849(7) 1 d DG . P K .
H73 H 0.6064 0.7057 0.8866 0.478 Uiso 0.849(7) 1 calc R . P . .
C74 C 0.376(3) 0.6774(10) 0.8737(7) 0.398(10) Uiso 0.424(3) 1 d D . P K 1
H74A H 0.4379 0.6551 0.8557 0.598 Uiso 0.424(3) 1 calc R . P K 1
H74B H 0.3304 0.6424 0.8897 0.598 Uiso 0.424(3) 1 calc R . P K 1
H74C H 0.3221 0.7035 0.8545 0.598 Uiso 0.424(3) 1 calc R . P K 1
C75 C 0.751(3) 0.7826(12) 0.9372(9) 0.398(10) Uiso 0.424(3) 1 d D . P K 1
H75A H 0.7741 0.8155 0.9601 0.598 Uiso 0.424(3) 1 calc R . P K 1
H75B H 0.7869 0.7379 0.9436 0.598 Uiso 0.424(3) 1 calc R . P K 1
H75C H 0.7786 0.7990 0.9085 0.598 Uiso 0.424(3) 1 calc R . P K 1
C76 C 0.228(3) 0.7558(12) 0.9346(8) 0.398(10) Uiso 0.424(3) 1 d D . P K 2
H76A H 0.2048 0.7229 0.9118 0.598 Uiso 0.424(3) 1 calc R . P K 2
H76B H 0.2002 0.7394 0.9634 0.598 Uiso 0.424(3) 1 calc R . P K 2
H76C H 0.1920 0.8005 0.9283 0.598 Uiso 0.424(3) 1 calc R . P K 2
C77 C 0.605(3) 0.8617(12) 0.9987(8) 0.398(10) Uiso 0.424(3) 1 d D . P K 2
H77A H 0.6917 0.8599 0.9946 0.598 Uiso 0.424(3) 1 calc R . P K 2
H77B H 0.5763 0.9087 0.9937 0.598 Uiso 0.424(3) 1 calc R . P K 2
H77C H 0.5846 0.8476 1.0288 0.598 Uiso 0.424(3) 1 calc R . P K 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 C36 1.258(9) . ?
N1 C38 1.455(11) . ?
N2 C9 1.248(8) . ?
N2 C37 1.463(10) . ?
N3 C8 1.272(9) . ?
N3 C57 1.447(8) . ?
N4 C25 1.243(7) . ?
N4 C56 1.454(8) . ?
N5 C18 1.254(8) . ?
N5 C52 1.460(7) . ?
N6 C26 1.256(7) . ?
N6 C53 1.469(8) . ?
N7 C7 1.253(8) . ?
N7 C49 1.447(8) . ?
N8 C16 1.278(9) . ?
N8 C48 1.445(8) . ?
N9 C17 1.253(8) . ?
N9 C46 1.479(8) . ?
N10 C35 1.277(9) . ?
N10 C45 1.430(8) . ?
N11 C34 1.263(8) . ?
N11 C42 1.457(8) . ?
N12 C27 1.264(8) . ?
N12 C41 1.468(8) . ?
C1 C2 1.385(9) . ?
C1 C6 1.386(9) . ?
C1 C7 1.474(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(9) . ?
C3 C4 1.363(9) . ?
C3 C8 1.482(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(9) . ?
C5 C6 1.364(9) . ?
C5 C9 1.462(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.372(9) . ?
C10 C15 1.422(9) . ?
C10 C16 1.456(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(9) . ?
C12 C13 1.378(9) . ?
C12 C17 1.468(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(9) . ?
C14 C15 1.371(9) . ?
C14 C18 1.479(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.380(8) . ?
C19 C24 1.383(8) . ?
C19 C25 1.484(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(8) . ?
C21 C22 1.376(8) . ?
C21 C26 1.475(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.422(8) . ?
C23 C24 1.392(8) . ?
C23 C27 1.447(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.373(10) . ?
C28 C33 1.421(11) . ?
C28 C34 1.461(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(9) . ?
C30 C31 1.364(10) . ?
C30 C35 1.450(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(11) . ?
C32 C33 1.379(10) . ?
C32 C36 1.430(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(11) . ?
C37 C39 1.471(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.451(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.507(10) . ?
C41 C43 1.515(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C44 1.567(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.486(10) . ?
C46 H46 1.0000 . ?
C46 C47 1.509(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.510(10) . ?
C48 C50 1.43(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C51 1.528(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.511(9) . ?
C52 C54 1.602(19) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C55 1.537(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.509(10) . ?
C56 C58 1.517(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C59 1.59(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C60 C61 1.326(12) . ?
C60 C65 1.392(11) . ?
C60 C66 1.467(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.334(12) . ?
C64 C65 1.356(11) . ?
C64 C67 1.519(10) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C68 C74 1.502(19) . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C69 C76 1.54(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C71 C77 1.53(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C72 C75 1.54(2) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 N1 C38 117.7(7) . . ?
C9 N2 C37 118.2(6) . . ?
C8 N3 C57 117.9(6) . . ?
C25 N4 C56 118.0(6) . . ?
C18 N5 C52 117.9(5) . . ?
C26 N6 C53 117.3(5) . . ?
C7 N7 C49 118.4(6) . . ?
C16 N8 C48 117.9(5) . . ?
C17 N9 C46 117.9(5) . . ?
C35 N10 C45 117.6(5) . . ?
C34 N11 C42 116.2(6) . . ?
C27 N12 C41 117.8(6) . . ?
C2 C1 C6 118.8(6) . . ?
C2 C1 C7 119.9(6) . . ?
C6 C1 C7 121.3(6) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C8 121.3(6) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 C8 119.2(6) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C9 120.8(6) . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 C9 120.2(6) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(6) . . ?
C5 C6 H6 119.3 . . ?
N7 C7 C1 124.5(6) . . ?
N7 C7 H7 117.8 . . ?
C1 C7 H7 117.8 . . ?
N3 C8 C3 123.4(6) . . ?
N3 C8 H8 118.3 . . ?
C3 C8 H8 118.3 . . ?
N2 C9 C5 124.0(6) . . ?
N2 C9 H9 118.0 . . ?
C5 C9 H9 118.0 . . ?
C11 C10 C15 119.1(6) . . ?
C11 C10 C16 119.9(6) . . ?
C15 C10 C16 120.7(6) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C17 121.7(6) . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 C17 119.4(5) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C18 120.2(6) . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 C18 120.2(6) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
N8 C16 C10 122.7(6) . . ?
N8 C16 H16 118.6 . . ?
C10 C16 H16 118.6 . . ?
N9 C17 C12 124.9(6) . . ?
N9 C17 H17 117.5 . . ?
C12 C17 H17 117.5 . . ?
N5 C18 C14 121.9(6) . . ?
N5 C18 H18 119.1 . . ?
C14 C18 H18 119.1 . . ?
C20 C19 C24 120.4(5) . . ?
C20 C19 C25 118.3(5) . . ?
C24 C19 C25 121.1(6) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C26 120.0(5) . . ?
C22 C21 C20 119.4(5) . . ?
C22 C21 C26 120.5(5) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C27 121.8(5) . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 C27 119.7(5) . . ?
C19 C24 C23 120.6(5) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N4 C25 C19 123.1(6) . . ?
N4 C25 H25 118.5 . . ?
C19 C25 H25 118.5 . . ?
N6 C26 C21 122.3(5) . . ?
N6 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
N12 C27 C23 124.5(6) . . ?
N12 C27 H27 117.8 . . ?
C23 C27 H27 117.8 . . ?
C29 C28 C33 119.3(6) . . ?
C29 C28 C34 118.8(7) . . ?
C33 C28 C34 121.9(7) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C35 121.2(7) . . ?
C31 C30 C29 118.2(7) . . ?
C31 C30 C35 120.6(6) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(7) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C36 120.6(6) . . ?
C33 C32 C31 118.9(8) . . ?
C33 C32 C36 120.5(8) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
N11 C34 C28 124.2(7) . . ?
N11 C34 H34 117.9 . . ?
C28 C34 H34 117.9 . . ?
N10 C35 C30 124.3(6) . . ?
N10 C35 H35 117.8 . . ?
C30 C35 H35 117.8 . . ?
N1 C36 C32 123.0(8) . . ?
N1 C36 H36 118.5 . . ?
C32 C36 H36 118.5 . . ?
N2 C37 H37A 109.7 . . ?
N2 C37 H37B 109.7 . . ?
N2 C37 C38 110.0(6) . . ?
N2 C37 C39 112.4(10) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C39 C37 C38 106.0(10) . . ?
N1 C38 C37 109.0(6) . . ?
N1 C38 H38A 109.9 . . ?
N1 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C38 N1 112.4(12) . . ?
C40 C38 C37 109.1(9) . . ?
N12 C41 H41A 109.4 . . ?
N12 C41 H41B 109.4 . . ?
N12 C41 C42 111.1(5) . . ?
N12 C41 C43 113.4(7) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C42 C41 C43 104.6(7) . . ?
N11 C42 C41 110.9(6) . . ?
N11 C42 H42A 109.5 . . ?
N11 C42 H42B 109.5 . . ?
N11 C42 C44 111.4(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C44 104.3(9) . . ?
H42A C42 H42B 108.1 . . ?
N10 C45 H45A 108.8 . . ?
N10 C45 H45B 108.8 . . ?
N10 C45 C46 113.9(5) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
N9 C46 C45 110.7(5) . . ?
N9 C46 H46 108.7 . . ?
N9 C46 C47 110.9(6) . . ?
C45 C46 H46 108.7 . . ?
C45 C46 C47 109.2(6) . . ?
C47 C46 H46 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 H48A 109.8 . . ?
N8 C48 H48B 109.8 . . ?
N8 C48 C49 109.6(5) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C50 C48 N8 111.6(12) . . ?
C50 C48 C49 107.7(14) . . ?
N7 C49 C48 111.4(6) . . ?
N7 C49 H49A 109.4 . . ?
N7 C49 H49B 109.4 . . ?
N7 C49 C51 107.9(7) . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C48 C49 C51 111.2(7) . . ?
H49A C49 H49B 108.0 . . ?
N5 C52 H52A 109.4 . . ?
N5 C52 H52B 109.4 . . ?
N5 C52 C53 111.0(5) . . ?
N5 C52 C54 103.6(7) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C53 C52 C54 100.8(9) . . ?
N6 C53 C52 111.8(5) . . ?
N6 C53 H53A 109.3 . . ?
N6 C53 H53B 109.3 . . ?
N6 C53 C55 110.3(5) . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C52 C53 C55 107.7(6) . . ?
H53A C53 H53B 107.9 . . ?
N4 C56 H56A 109.6 . . ?
N4 C56 H56B 109.6 . . ?
N4 C56 C57 110.1(6) . . ?
N4 C56 C58 110.9(7) . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C57 C56 C58 113.8(7) . . ?
N3 C57 C56 112.0(5) . . ?
N3 C57 H57A 109.2 . . ?
N3 C57 H57B 109.2 . . ?
N3 C57 C59 108.6(10) . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C56 C57 C59 109.5(13) . . ?
H57A C57 H57B 107.9 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C61 C60 C65 118.4(8) . . ?
C61 C60 C66 118.8(8) . . ?
C65 C60 C66 122.8(8) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.8(7) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(9) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(9) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 118.3(7) . . ?
C63 C64 C67 121.5(8) . . ?
C65 C64 C67 120.2(8) . . ?
C60 C65 H65 119.0 . . ?
C64 C65 C60 122.0(8) . . ?
C64 C65 H65 119.0 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C74 120.2(11) . . ?
C73 C68 H68 120.0 . . ?
C73 C68 C74 119.8(11) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C76 120.0(10) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C76 120.0(10) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 C77 120.3(11) . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C77 119.7(11) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C75 120.0(10) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C75 120.0(10) . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C69 C76 H76A 109.5 . . ?
C69 C76 H76B 109.5 . . ?
C69 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C37 C38 N1 -66.4(8) . . . . ?
N2 C37 C38 C40 170.4(11) . . . . ?
N4 C56 C57 N3 -68.2(8) . . . . ?
N4 C56 C57 C59 171.3(11) . . . . ?
N5 C52 C53 N6 -73.2(6) . . . . ?
N5 C52 C53 C55 165.5(6) . . . . ?
N8 C48 C49 N7 -69.1(7) . . . . ?
N8 C48 C49 C51 170.5(7) . . . . ?
N10 C45 C46 N9 -68.3(7) . . . . ?
N10 C45 C46 C47 169.3(6) . . . . ?
N12 C41 C42 N11 -68.5(7) . . . . ?
N12 C41 C42 C44 171.5(12) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C1 C2 C3 C8 -174.2(6) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
C2 C1 C7 N7 -169.7(7) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C2 C3 C8 N3 0.5(10) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C3 C4 C5 C9 -178.1(6) . . . . ?
C4 C3 C8 N3 -173.5(6) . . . . ?
C4 C5 C6 C1 0.0(10) . . . . ?
C4 C5 C9 N2 6.2(10) . . . . ?
C6 C1 C2 C3 0.0(10) . . . . ?
C6 C1 C7 N7 7.2(11) . . . . ?
C6 C5 C9 N2 -171.6(7) . . . . ?
C7 N7 C49 C48 120.6(7) . . . . ?
C7 N7 C49 C51 -117.0(8) . . . . ?
C7 C1 C2 C3 177.0(6) . . . . ?
C7 C1 C6 C5 -176.8(6) . . . . ?
C8 N3 C57 C56 128.0(7) . . . . ?
C8 N3 C57 C59 -110.9(15) . . . . ?
C8 C3 C4 C5 174.4(6) . . . . ?
C9 N2 C37 C38 124.1(8) . . . . ?
C9 N2 C37 C39 -118.0(12) . . . . ?
C9 C5 C6 C1 177.9(6) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C10 C11 C12 C17 176.5(6) . . . . ?
C11 C10 C15 C14 1.4(10) . . . . ?
C11 C10 C16 N8 177.7(6) . . . . ?
C11 C12 C13 C14 1.5(10) . . . . ?
C11 C12 C17 N9 -1.1(10) . . . . ?
C12 C13 C14 C15 -1.6(10) . . . . ?
C12 C13 C14 C18 174.7(6) . . . . ?
C13 C12 C17 N9 175.4(6) . . . . ?
C13 C14 C15 C10 0.2(10) . . . . ?
C13 C14 C18 N5 -3.4(9) . . . . ?
C15 C10 C11 C12 -1.5(10) . . . . ?
C15 C10 C16 N8 2.2(10) . . . . ?
C15 C14 C18 N5 172.9(6) . . . . ?
C16 N8 C48 C49 123.3(6) . . . . ?
C16 N8 C48 C50 -117.4(16) . . . . ?
C16 C10 C11 C12 -177.0(6) . . . . ?
C16 C10 C15 C14 176.8(6) . . . . ?
C17 N9 C46 C45 124.4(6) . . . . ?
C17 N9 C46 C47 -114.3(7) . . . . ?
C17 C12 C13 C14 -175.0(6) . . . . ?
C18 N5 C52 C53 138.5(6) . . . . ?
C18 N5 C52 C54 -114.1(10) . . . . ?
C18 C14 C15 C10 -176.1(6) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C19 C20 C21 C26 176.3(4) . . . . ?
C20 C19 C24 C23 -0.7(7) . . . . ?
C20 C19 C25 N4 172.2(5) . . . . ?
C20 C21 C22 C23 1.1(7) . . . . ?
C20 C21 C26 N6 -3.7(7) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
C21 C22 C23 C27 176.2(5) . . . . ?
C22 C21 C26 N6 173.2(5) . . . . ?
C22 C23 C24 C19 1.3(7) . . . . ?
C22 C23 C27 N12 -1.4(8) . . . . ?
C24 C19 C20 C21 0.3(7) . . . . ?
C24 C19 C25 N4 -4.1(8) . . . . ?
C24 C23 C27 N12 176.3(5) . . . . ?
C25 N4 C56 C57 126.3(6) . . . . ?
C25 N4 C56 C58 -107.0(8) . . . . ?
C25 C19 C20 C21 -176.0(5) . . . . ?
C25 C19 C24 C23 175.5(4) . . . . ?
C26 N6 C53 C52 138.4(5) . . . . ?
C26 N6 C53 C55 -101.8(7) . . . . ?
C26 C21 C22 C23 -175.8(5) . . . . ?
C27 N12 C41 C42 127.7(6) . . . . ?
C27 N12 C41 C43 -114.9(9) . . . . ?
C27 C23 C24 C19 -176.5(5) . . . . ?
C28 C29 C30 C31 -0.4(11) . . . . ?
C28 C29 C30 C35 -179.2(7) . . . . ?
C29 C28 C33 C32 2.1(12) . . . . ?
C29 C28 C34 N11 177.4(7) . . . . ?
C29 C30 C31 C32 1.8(12) . . . . ?
C29 C30 C35 N10 -5.6(11) . . . . ?
C30 C31 C32 C33 -1.2(13) . . . . ?
C30 C31 C32 C36 178.5(8) . . . . ?
C31 C30 C35 N10 175.6(7) . . . . ?
C31 C32 C33 C28 -0.8(13) . . . . ?
C31 C32 C36 N1 1.3(14) . . . . ?
C33 C28 C29 C30 -1.6(11) . . . . ?
C33 C28 C34 N11 -0.6(11) . . . . ?
C33 C32 C36 N1 -179.0(9) . . . . ?
C34 N11 C42 C41 127.4(6) . . . . ?
C34 N11 C42 C44 -116.9(13) . . . . ?
C34 C28 C29 C30 -179.6(6) . . . . ?
C34 C28 C33 C32 -179.9(8) . . . . ?
C35 N10 C45 C46 136.9(6) . . . . ?
C35 C30 C31 C32 -179.4(7) . . . . ?
C36 N1 C38 C37 124.8(8) . . . . ?
C36 N1 C38 C40 -114.0(11) . . . . ?
C36 C32 C33 C28 179.5(8) . . . . ?
C37 N2 C9 C5 -179.5(6) . . . . ?
C38 N1 C36 C32 -177.6(8) . . . . ?
C41 N12 C27 C23 -179.4(5) . . . . ?
C42 N11 C34 C28 174.9(6) . . . . ?
C45 N10 C35 C30 172.2(6) . . . . ?
C46 N9 C17 C12 -177.3(6) . . . . ?
C48 N8 C16 C10 -177.0(6) . . . . ?
C49 N7 C7 C1 175.5(6) . . . . ?
C52 N5 C18 C14 177.8(5) . . . . ?
C53 N6 C26 C21 178.6(4) . . . . ?
C56 N4 C25 C19 -176.8(5) . . . . ?
C57 N3 C8 C3 176.3(5) . . . . ?
C50 C48 C49 N7 169.3(13) . . . . ?
C54 C52 C53 N6 177.5(7) . . . . ?
C39 C37 C38 N1 171.8(10) . . . . ?
C58 C56 C57 N3 166.7(8) . . . . ?
C43 C41 C42 N11 168.8(8) . . . . ?
C60 C61 C62 C63 0.00(4) . . . . ?
C61 C60 C65 C64 -0.03(10) . . . . ?
C61 C62 C63 C64 0.00(10) . . . . ?
C62 C63 C64 C65 -0.02(13) . . . . ?
C62 C63 C64 C67 180.00(7) . . . . ?
C63 C64 C65 C60 0.04(14) . . . . ?
C65 C60 C61 C62 0.01(4) . . . . ?
C66 C60 C61 C62 -179.98(4) . . . . ?
C66 C60 C65 C64 179.96(8) . . . . ?
C67 C64 C65 C60 -179.99(7) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C77 180.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C70 C71 C72 C75 180.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C73 C68 C69 C76 180.0 . . . . ?
C74 C68 C69 C70 180.0 . . . . ?
C74 C68 C73 C72 180.0 . . . . ?
C75 C72 C73 C68 180.0 . . . . ?
C76 C69 C70 C71 180.0 . . . . ?
C77 C71 C72 C73 180.0 . . . . ?

_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_CC3-R_0-65_CC13-S_0-35_CC13-R
_database_code_depnum_ccdc_archive 'CCDC 1520511'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2015-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H84 N12, C60 H72 N12, 2.25(C H2 Cl2), 6(H2 O), 1.96(C4 H8 O2)'
_chemical_formula_sum            'C142.09 H188.18 Cl5.50 N24 O9.92'
_chemical_formula_weight         2586.19
_chemical_absolute_configuration CC3-R
_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'
Cl Cl 0.1484 0.1585 '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      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'

_cell_length_a                   17.5575(7)
_cell_length_b                   17.5575(7)
_cell_length_c                   28.6921(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7659.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1335 before and 0.1143 after correction.
The Ratio of minimum to maximum transmission is 0.8217.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2763
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.630
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53335
_diffrn_reflns_point_group_measured_fraction_full 0.620
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         0.710
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.630
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5557
_reflns_number_total             6254
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 
;
 Flack x determined using 2216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.69(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.1285
_refine_ls_restrained_S_all      2.359
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3302
_refine_ls_wR_factor_ref         0.3421
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H4SA,H4SB,H4S} of C4S, All C(H,H) groups
 At 1.5 times of:
  {H17B,H17C,H17D} of C17C, {H1B,H1C,H1D} of C1, {H19C,H19D,H19E} of C19B,
  {H18B,H18C,H18D} of C18B, {H17E,H17F,H17G} of C17B
2. Restrained distances
 N3C_$1-C13C_$1
 1.49 with sigma of 0.015
 C14C-C13C_$1
 1.54 with sigma of 0.015
 C11C_$1-C10C_$1 = C11C_$1-C10C_$2
 1.39 with sigma of 0.015
 N3C-C13C = N2C-C15C = N4C-C14C = N1C-C16C
 1.47 with sigma of 0.015
 C16C-C15C
 1.54 with sigma of 0.015
 Cl4S-C5S = Cl3S-C5S = Cl5S-C7S
 1.74 with sigma of 0.02
 C7C-C2C = C9C-C6C = C8C-C4C
 1.47 with sigma of 0.015
 N4C-C9C = N3C-C7C = N2C-C8C
 1.23 with sigma of 0.015
 N4C-C13C_$1
 2.4 with sigma of 0.02
 C14C-N3C_$1
 2.4 with sigma of 0.02
 C10C_$1-C10C
 2.41 with sigma of 0.02
 C11C-C11C_$1
 2.41 with sigma of 0.02
 C10C_$1-C10C_$2
 2.41 with sigma of 0.02
 C4S-C7C \\sim C7C-C3C
 with sigma of 0.02
 C3C-C8C \\sim C8C-C5C
 with sigma of 0.02
 C5C-C9C \\sim C9C-C4S
 with sigma of 0.02
3. Restrained planarity
 N3C, N4C, N2C, C4C, C3C, C2C, C4S, C6C, C5C, C7C, C8C, C9C
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C7C) = Uiso(N3C) = Uiso(C13C) = Uiso(C14C) = Uiso(N4C) = Uiso(C9C)
5. Rigid body (RIGU) restrains
 N3B, N2B, N4B, N1B, C1B, C6B, C5B, C4B, C3B, C2B, C7B, C8B, C9B, C10B, C11B,
 C12B, C13B, C14B, C15B, C16B, C17B, C18B, C19B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5S, C7S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C5A, C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N3C)=Sof(N1C)=Sof(N4C)=Sof(N2C)=Sof(C4C)=Sof(C3C)=Sof(H3C)=Sof(C2C)=
 Sof(H4S)=Sof(C6C)=Sof(C5C)=Sof(H5C)=Sof(C7C)=Sof(H7C)=Sof(C8C)=Sof(H8C)=
 Sof(C9C)=Sof(H9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(C12C)=Sof(H12C)=Sof(C13C)=
 Sof(H13C)=Sof(C15C)=Sof(H15A)=Sof(H15B)=Sof(C16C)=Sof(C17C)=Sof(H17B)=
 Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(O2S)=Sof(O1S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H4SA)=Sof(H4SB)=Sof(C14C)=Sof(H14B)=Sof(H14C)=
 Sof(N3B)=Sof(N2B)=Sof(N4B)=Sof(N1B)=Sof(C1B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=
 Sof(C4B)=Sof(H4B)=Sof(C3B)=Sof(C2B)=Sof(H2B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=
 Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(C15B)=Sof(C16B)=
 Sof(H16B)=Sof(C17B)=Sof(H17E)=Sof(H17F)=Sof(H17G)=Sof(C18B)=Sof(H18B)=
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(H19E)=Sof(C1)=Sof(H1B)=
 Sof(H1C)=Sof(H1D)=FVAR(1)
 Fixed Sof: Cl4S(0.33333) Cl3S(0.33333) C5S(0.33333) O8S(0.08333) O9S(0.25)
 Cl5S(0.5) C7S(0.25) H7SA(0.25) H7SB(0.25) O3S(0.05556) O7S(0.33333)
 O6S(0.11111) O5S(0.08333) C2(0.33333) Cl1S(0.33333) O10S(0.08333)
7.a Ternary CH refined with riding coordinates:
 C4A(H4A), C9A(H9A), C18A(H18A), C23A(H23A)
7.b Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C19A(H19A,
 H19B), C20A(H20A,H20B), C21A(H21A,H21B), C22A(H22A,H22B), C1S(H1SA,H1SB),
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C14C(H14B,H14C), C15C(H15A,
 H15B), C13B(H13A,H13B), C14B(H14D,H14E), C7S(H7SA,H7SB)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C3A(H3A), C10A(H10A), C16A(H16A), C14A(H14A), C12A(H12A),
 C17A(H17A), C24A(H24A), C3C(H3C), C4S(H4S), C5C(H5C), C7C(H7C), C8C(H8C),
 C9C(H9C), C10C(H10C), C12C(H12C), C13C(H13C), C6B(H6B), C4B(H4B), C2B(H2B),
 C7B(H7B), C8B(H8B), C9B(H9B), C11B(H11B), C16B(H16B)
7.d Fitted hexagon refined as free rotating group:
 C11A(C16A,C15A,C14A,C13A,C12A), C4C(C3C,C2C,C4S,C6C,C5C), C1B(C6B,C5B,C4B,C3B,
 C2B)
7.e Idealised Me refined as rotating group:
 C17C(H17B,H17C,H17D), C17B(H17E,H17F,H17G), C18B(H18B,H18C,H18D), C19B(H19C,
 H19D,H19E), C1(H1B,H1C,H1D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N4A N 0.9279(5) 0.6933(6) 0.4279(3) 0.060(2) Uani 1 1 d . . . . .
N3A N 0.7748(5) 0.7132(5) 0.4361(3) 0.054(2) Uani 1 1 d . . . . .
N1A N 0.7563(5) 0.8906(5) 0.1664(2) 0.053(2) Uani 1 1 d . . . . .
N2A N 0.6509(6) 0.8173(5) 0.2484(3) 0.062(2) Uani 1 1 d . . . . .
C1A C 0.9371(7) 1.0256(6) 0.1689(3) 0.059(3) Uani 1 1 d . . . . .
H1A H 0.8941 1.0434 0.1695 0.070 Uiso 1 1 calc R . . . .
C2A C 0.9111(7) 0.9376(6) 0.1685(3) 0.056(2) Uani 1 1 d . . . . .
C3A C 0.8178(6) 0.8693(6) 0.1682(3) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.8020 0.8091 0.1694 0.063 Uiso 1 1 calc R . . . .
C4A C 0.6663(6) 0.8183(7) 0.1635(4) 0.063(3) Uani 1 1 d . U . . .
H4A H 0.6653 0.7611 0.1664 0.075 Uiso 1 1 calc R . . . .
C5A C 0.6284(8) 0.8230(8) 0.1163(4) 0.086(3) Uani 1 1 d . U . . .
H5AA H 0.6610 0.8131 0.0912 0.104 Uiso 1 1 calc R . . . .
H5AB H 0.6363 0.8825 0.1121 0.104 Uiso 1 1 calc R . . . .
C6A C 0.5300(10) 0.7541(11) 0.1126(7) 0.122(5) Uani 1 1 d . U . . .
H6AA H 0.5065 0.7614 0.0826 0.146 Uiso 1 1 calc R . . . .
H6AB H 0.5223 0.6943 0.1134 0.146 Uiso 1 1 calc R . . . .
C7A C 0.4810(10) 0.7648(12) 0.1518(7) 0.131(6) Uani 1 1 d . U . . .
H7AA H 0.4183 0.7188 0.1496 0.157 Uiso 1 1 calc R . . . .
H7AB H 0.4845 0.8227 0.1490 0.157 Uiso 1 1 calc R . . . .
C8A C 0.5160(8) 0.7587(10) 0.1988(6) 0.105(4) Uani 1 1 d . U . . .
H8AA H 0.5083 0.6992 0.2028 0.126 Uiso 1 1 calc R . . . .
H8AB H 0.4823 0.7679 0.2236 0.126 Uiso 1 1 calc R . . . .
C9A C 0.6134(6) 0.8275(6) 0.2032(4) 0.062(2) Uani 1 1 d . U . . .
H9A H 0.6201 0.8875 0.2020 0.075 Uiso 1 1 calc R . . . .
C10A C 0.6762(7) 0.8787(8) 0.2767(4) 0.067(3) Uani 1 1 d . . . . .
H10A H 0.6721 0.9289 0.2683 0.080 Uiso 1 1 calc R . . . .
C11A C 0.7133(4) 0.8767(4) 0.32379(18) 0.059(3) Uani 1 1 d . . . . .
C16A C 0.7365(5) 0.9462(3) 0.3545(2) 0.058(3) Uani 1 1 d G . . . .
H16A H 0.7311 0.9952 0.3452 0.070 Uiso 1 1 calc R . . . .
C15A C 0.7677(5) 0.9439(3) 0.3987(2) 0.063(3) Uani 1 1 d G . . . .
C14A C 0.7756(5) 0.8722(4) 0.41222(17) 0.064(3) Uani 1 1 d G . . . .
H14A H 0.7969 0.8707 0.4424 0.077 Uiso 1 1 calc R . . . .
C13A C 0.7524(5) 0.8027(3) 0.3815(2) 0.059(3) Uani 1 1 d G . . . .
C12A C 0.7212(4) 0.8050(3) 0.33732(19) 0.059(3) Uani 1 1 d G . . . .
H12A H 0.7054 0.7575 0.3163 0.070 Uiso 1 1 calc R . . . .
C17A C 0.7568(7) 0.7234(6) 0.3955(4) 0.058(3) Uani 1 1 d . . . . .
H17A H 0.7456 0.6795 0.3729 0.070 Uiso 1 1 calc R . . . .
C18A C 0.7740(6) 0.6324(6) 0.4478(3) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.7598 0.5948 0.4193 0.059 Uiso 1 1 calc R . . . .
C19A C 0.7035(7) 0.5822(7) 0.4857(4) 0.063(3) Uani 1 1 d . . . . .
H19A H 0.7142 0.6218 0.5125 0.075 Uiso 1 1 calc R . . . .
H19B H 0.6446 0.5646 0.4729 0.075 Uiso 1 1 calc R . . . .
C20A C 0.7048(8) 0.5015(7) 0.5023(4) 0.069(3) Uani 1 1 d . . . . .
H20A H 0.6908 0.4601 0.4760 0.082 Uiso 1 1 calc R . . . .
H20B H 0.6596 0.4717 0.5267 0.082 Uiso 1 1 calc R . . . .
C21A C 0.7961(7) 0.5272(7) 0.5221(4) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.8100 0.5674 0.5490 0.075 Uiso 1 1 calc R . . . .
H21B H 0.7973 0.4742 0.5326 0.075 Uiso 1 1 calc R . . . .
C22A C 0.8631(7) 0.5731(7) 0.4829(4) 0.065(3) Uani 1 1 d . . . . .
H22A H 0.9224 0.5885 0.4942 0.078 Uiso 1 1 calc R . . . .
H22B H 0.8484 0.5318 0.4564 0.078 Uiso 1 1 calc R . . . .
C23A C 0.8648(6) 0.6546(6) 0.4662(3) 0.050(2) Uani 1 1 d . . . . .
H23A H 0.8822 0.6977 0.4924 0.060 Uiso 1 1 calc R . . . .
C24A C 0.9834(7) 0.7748(7) 0.4327(4) 0.063(3) Uani 1 1 d . . . . .
H24A H 0.9784 0.8053 0.4587 0.076 Uiso 1 1 calc R . . . .
O2S O 0.9160(8) 0.6598(8) 0.2514(4) 0.070(3) Uiso 0.654(6) 1 d . . . A 1
O1S O 0.7673(8) 0.6738(8) 0.2736(4) 0.075(3) Uiso 0.654(6) 1 d . . . A 1
C1S C 0.8307(11) 0.5802(11) 0.2562(6) 0.069(4) Uiso 0.654(6) 1 d . . . A 1
H1SA H 0.8408 0.5301 0.2608 0.083 Uiso 0.654(6) 1 calc R . . A 1
H1SB H 0.7986 0.5702 0.2264 0.083 Uiso 0.654(6) 1 calc R . . A 1
C2S C 0.9041(13) 0.7304(13) 0.2366(6) 0.080(5) Uiso 0.654(6) 1 d . . . A 1
H2SA H 0.8746 0.7165 0.2058 0.096 Uiso 0.654(6) 1 calc R . . A 1
H2SB H 0.9620 0.7846 0.2334 0.096 Uiso 0.654(6) 1 calc R . . A 1
C3S C 0.8520(13) 0.7436(13) 0.2699(7) 0.081(5) Uiso 0.654(6) 1 d . . . A 1
H3SA H 0.8808 0.7544 0.3008 0.098 Uiso 0.654(6) 1 calc R . . A 1
H3SB H 0.8495 0.7969 0.2613 0.098 Uiso 0.654(6) 1 calc R . . A 1
N3C N 0.6057(19) 0.5686(7) 0.3137(8) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
N1C N 0.802(3) 0.578(2) 0.0484(12) 0.106(11) Uiso 0.346(6) 1 d D . . A 2
N4C N 0.9686(15) 0.5639(7) 0.3169(8) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
N2C N 0.8502(19) 0.6798(5) 0.1324(7) 0.112(11) Uiso 0.346(6) 1 d D . . A 2
C4C C 0.8463(10) 0.6328(3) 0.2078(4) 0.078(9) Uiso 0.346(6) 1 d D . . A 2
C3C C 0.7662(9) 0.6273(4) 0.2177(4) 0.093(11) Uiso 0.346(6) 1 d DG . . A 2
H3C H 0.7371 0.6420 0.1945 0.111 Uiso 0.346(6) 1 calc R . . A 2
C2C C 0.7285(8) 0.6002(4) 0.2616(5) 0.122(15) Uiso 0.346(6) 1 d DG . . A 2
C4S C 0.7711(9) 0.5787(4) 0.2955(4) 0.139(6) Uiso 1 1 d DG . . . .
H4SA H 0.7989 0.5888 0.3267 0.166 Uiso 0.654(6) 1 calc R . . A 1
H4SB H 0.7127 0.5245 0.2957 0.166 Uiso 0.654(6) 1 calc R . . A 1
H4S H 0.7454 0.5602 0.3255 0.166 Uiso 0.346(6) 1 calc R . . A 2
C6C C 0.8512(9) 0.5843(4) 0.2857(4) 0.092(11) Uiso 0.346(6) 1 d DG . . A 2
C5C C 0.8888(8) 0.6113(4) 0.2418(4) 0.097(12) Uiso 0.346(6) 1 d DG . . A 2
H5C H 0.9436 0.6152 0.2350 0.116 Uiso 0.346(6) 1 calc R . . A 2
C7C C 0.6426(14) 0.5929(6) 0.2743(8) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
H7C H 0.6135 0.6076 0.2511 0.145 Uiso 0.346(6) 1 calc R . . A 2
C8C C 0.8876(15) 0.6608(5) 0.1625(6) 0.086(10) Uiso 0.346(6) 1 d D . . A 2
H8C H 0.9424 0.6643 0.1562 0.103 Uiso 0.346(6) 1 calc R . . A 2
C9C C 0.8971(14) 0.5612(6) 0.3221(7) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
H9C H 0.8694 0.5430 0.3517 0.145 Uiso 0.346(6) 1 calc R . . A 2
C10C C 0.6047(17) 0.360(2) 0.0553(14) 0.102(12) Uiso 0.346(6) 1 d D . . A 2
H10C H 0.5623 0.3787 0.0573 0.122 Uiso 0.346(6) 1 calc R . . A 2
C11C C 0.694(2) 0.4227(10) 0.0538(14) 0.098(12) Uiso 0.346(6) 1 d D . . A 2
C12C C 0.728(3) 0.523(3) 0.0550(14) 0.097(12) Uiso 0.346(6) 1 d . . . A 2
H12C H 0.6867 0.5419 0.0616 0.116 Uiso 0.346(6) 1 calc R . . A 2
C13C C 0.519(2) 0.562(2) 0.317(2) 0.121(6) Uiso 0.346(6) 1 d D . . A 2
H13C H 0.5012 0.5999 0.3026 0.145 Uiso 0.346(6) 1 calc R . . A 2
C14C C 1.020(2) 0.538(2) 0.3477(9) 0.121(6) Uiso 0.654(6) 1 d D . . A 2
H14B H 0.9840 0.5043 0.3748 0.145 Uiso 0.654(6) 1 calc R . . A 2
H14C H 1.0734 0.5910 0.3591 0.145 Uiso 0.654(6) 1 calc R . . A 2
C15C C 0.898(2) 0.722(3) 0.0891(10) 0.075(11) Uiso 0.346(6) 1 d D . . A 2
H15A H 0.9493 0.7132 0.0849 0.090 Uiso 0.346(6) 1 calc R . . A 2
H15B H 0.9185 0.7854 0.0889 0.090 Uiso 0.346(6) 1 calc R . . A 2
C16C C 0.827(3) 0.672(2) 0.0509(18) 0.078(15) Uiso 0.346(6) 1 d D . . A 2
C17C C 0.770(4) 0.705(4) 0.0485(18) 0.119(15) Uiso 0.346(6) 1 d . . . A 2
H17B H 0.7348 0.6836 0.0201 0.178 Uiso 0.346(6) 1 calc GR . . A 2
H17C H 0.8042 0.7695 0.0480 0.178 Uiso 0.346(6) 1 calc GR . . A 2
H17D H 0.7314 0.6854 0.0758 0.178 Uiso 0.346(6) 1 calc GR . . A 2
N3B N 0.5071(10) 0.5206(8) 0.2783(5) 0.068(3) Uani 0.654(6) 1 d . U . A 1
N2B N 0.3812(10) 0.2981(10) 0.0899(5) 0.072(4) Uani 0.654(6) 1 d . U . A 1
N4B N 0.5620(8) 0.4733(8) 0.3639(4) 0.055(3) Uani 0.654(6) 1 d . U . A 1
N1B N 0.3534(10) 0.1171(11) 0.0985(5) 0.078(4) Uani 0.654(6) 1 d . U . A 1
C1B C 0.5579(7) 0.5217(7) 0.2016(3) 0.070(4) Uani 0.654(6) 1 d . U . A 1
C6B C 0.4839(6) 0.4433(7) 0.1886(3) 0.067(4) Uani 0.654(6) 1 d G U . A 1
H6B H 0.4371 0.4130 0.2101 0.081 Uiso 0.654(6) 1 calc R . . A 1
C5B C 0.4785(6) 0.4092(6) 0.1443(3) 0.069(4) Uani 0.654(6) 1 d G U . A 1
C4B C 0.5471(7) 0.4535(8) 0.1128(3) 0.076(4) Uani 0.654(6) 1 d G U . A 1
H4B H 0.5434 0.4302 0.0825 0.091 Uiso 0.654(6) 1 calc R . . A 1
C3B C 0.6211(6) 0.5319(8) 0.1257(3) 0.079(4) Uani 0.654(6) 1 d G U . A 1
C2B C 0.6265(6) 0.5660(6) 0.1701(4) 0.073(4) Uani 0.654(6) 1 d G U . A 1
H2B H 0.6771 0.6196 0.1790 0.088 Uiso 0.654(6) 1 calc R . . A 1
C7B C 0.5645(13) 0.5618(12) 0.2469(6) 0.071(4) Uani 0.654(6) 1 d . U . A 1
H7B H 0.6121 0.6192 0.2531 0.085 Uiso 0.654(6) 1 calc R . . A 1
C8B C 0.3949(13) 0.3258(13) 0.1319(6) 0.077(4) Uani 0.654(6) 1 d . U . A 1
H8B H 0.3525 0.2939 0.1553 0.092 Uiso 0.654(6) 1 calc R . . A 1
C9B C 0.6966(11) 0.4226(11) 0.3674(4) 0.056(3) Uani 0.654(6) 1 d . U . A 1
H9B H 0.7172 0.4840 0.3680 0.067 Uiso 0.654(6) 1 calc R . . A 1
C10B C 0.6068(10) 0.3638(10) 0.3670(4) 0.054(3) Uani 0.654(6) 1 d . U . A 1
C11B C 0.5419(10) 0.3929(11) 0.3654(4) 0.056(3) Uani 0.654(6) 1 d . U . A 1
H11B H 0.4814 0.3493 0.3654 0.067 Uiso 0.654(6) 1 calc R . . A 1
C12B C 0.4948(12) 0.4999(14) 0.3655(7) 0.075(4) Uani 0.654(6) 1 d . U . A 1
C13B C 0.511(2) 0.5594(16) 0.3271(8) 0.104(7) Uani 0.654(6) 1 d . U . A 1
H13A H 0.5701 0.6118 0.3313 0.125 Uiso 0.654(6) 1 calc R . . A 1
H13B H 0.4675 0.5793 0.3285 0.125 Uiso 0.654(6) 1 calc R . . A 1
C14B C 0.3020(15) 0.2231(17) 0.0826(7) 0.084(5) Uani 0.654(6) 1 d . U . A 1
H14D H 0.2675 0.2372 0.0605 0.101 Uiso 0.654(6) 1 calc R . . A 1
H14E H 0.2694 0.2060 0.1125 0.101 Uiso 0.654(6) 1 calc R . . A 1
C15B C 0.3057(18) 0.1431(18) 0.0636(8) 0.086(6) Uani 0.654(6) 1 d . U . A 1
C16B C 0.4222(13) 0.1162(13) 0.0900(6) 0.077(5) Uani 0.654(6) 1 d . U . A 1
H16B H 0.4474 0.1332 0.0598 0.092 Uiso 0.654(6) 1 calc R . . A 1
C17B C 0.2196(14) 0.0653(14) 0.0527(7) 0.088(5) Uani 0.654(6) 1 d . U . A 1
H17E H 0.2276 0.0152 0.0455 0.132 Uiso 0.654(6) 1 calc GR . . A 1
H17F H 0.1937 0.0782 0.0257 0.132 Uiso 0.654(6) 1 calc GR . . A 1
H17G H 0.1803 0.0510 0.0796 0.132 Uiso 0.654(6) 1 calc GR . . A 1
C18B C 0.3580(16) 0.1733(16) 0.0172(6) 0.096(6) Uani 0.654(6) 1 d . U . A 1
H18B H 0.4090 0.2323 0.0212 0.144 Uiso 0.654(6) 1 calc GR . . A 1
H18C H 0.3200 0.1746 -0.0074 0.144 Uiso 0.654(6) 1 calc GR . . A 1
H18D H 0.3780 0.1322 0.0086 0.144 Uiso 0.654(6) 1 calc GR . . A 1
C19B C 0.5098(13) 0.5552(13) 0.4070(7) 0.088(5) Uani 0.654(6) 1 d . U . A 1
H19C H 0.5090 0.5229 0.4350 0.133 Uiso 0.654(6) 1 calc GR . . A 1
H19D H 0.4634 0.5706 0.4091 0.133 Uiso 0.654(6) 1 calc GR . . A 1
H19E H 0.5671 0.6091 0.4043 0.133 Uiso 0.654(6) 1 calc GR . . A 1
Cl2S Cl 1.0000 1.0000 0.2865(6) 0.216(5) Uiso 1 3 d S T P B 1
Cl4S Cl 0.6357(17) 0.3605(16) 0.1597(7) 0.175(6) Uiso 0.3333 1 d D . . C 1
Cl3S Cl 0.6688(14) 0.3589(8) 0.2495(3) 0.101(4) Uiso 0.3333 1 d D . . C 1
C5S C 0.623(4) 0.286(2) 0.2022(12) 0.16(2) Uiso 0.3333 1 d D . . C 1
O8S O 0.3333 0.6667 0.040(5) 0.20(5) Uiso 0.25 3 d S T P D 1
O9S O 0.382(6) 0.716(6) -0.007(3) 0.24(4) Uiso 0.25 1 d . . . E 3
Cl5S Cl 0.4605(8) 0.5434(7) 0.0292(3) 0.135(3) Uani 0.5 1 d D U . F 1
C7S C 0.4464(17) 0.4464(17) 0.0000 0.084(8) Uani 0.5 2 d DS TU P F 1
H7SA H 0.4276 0.3985 0.0232 0.100 Uiso 0.25 1 calc R . . F 1
H7SB H 0.3985 0.4276 -0.0232 0.100 Uiso 0.25 1 calc R . . F 1
O3S O 1.0000 1.0000 0.5000 0.21(5) Uiso 0.3334 6 d S T P . .
O7S O 0.454(3) 0.483(4) 0.0278(14) 0.136(13) Uiso 0.3333 1 d . . . G 2
O6S O 1.0000 1.0000 0.027(4) 0.25(5) Uiso 0.3333 3 d S T P . .
O4S O 0.9104(12) 0.8307(10) 0.2875(5) 0.168(5) Uiso 1 1 d . . . H 2
C1 C 0.4026(13) 0.4273(13) 0.3581(6) 0.078(5) Uani 0.654(6) 1 d . . . A 1
H1B H 0.4007 0.3914 0.3315 0.116 Uiso 0.654(6) 1 calc GR . . A 1
H1C H 0.3647 0.4523 0.3519 0.116 Uiso 0.654(6) 1 calc GR . . A 1
H1D H 0.3818 0.3905 0.3861 0.116 Uiso 0.654(6) 1 calc GR . . A 1
O5S O 0.3333 0.6667 0.288(2) 0.105(19) Uiso 0.25 3 d S T P . .
C2 C 1.059(3) 1.022(3) 0.3257(15) 0.097(12) Uiso 0.3333 1 d . . . . .
Cl1S Cl 1.027(11) 0.985(12) 0.3671(18) 0.44(4) Uiso 0.3333 1 d . . . B .
O10S O 0.3333 0.6667 0.388(4) 0.17(4) Uiso 0.25 3 d S T P . .


_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
N4A C23A 1.463(12) . ?
N4A C24A 1.272(13) . ?
N3A C17A 1.243(13) . ?
N3A C18A 1.451(12) . ?
N1A C3A 1.309(12) . ?
N1A C4A 1.452(12) . ?
N2A C9A 1.507(13) . ?
N2A C10A 1.239(13) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.398(14) 3_675 ?
C1A C2A 1.375(14) . ?
C2A C1A 1.398(14) 2_765 ?
C2A C3A 1.468(14) . ?
C3A H3A 0.9500 . ?
C4A H4A 1.0000 . ?
C4A C5A 1.528(15) . ?
C4A C9A 1.529(15) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.539(19) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.48(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.51(2) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.528(15) . ?
C9A H9A 1.0000 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.509(13) . ?
C11A C16A 1.3900 . ?
C11A C12A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A C24A 1.491(11) 3_675 ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A C12A 1.3900 . ?
C13A C17A 1.488(11) . ?
C12A H12A 0.9500 . ?
C17A H17A 0.9500 . ?
C18A H18A 1.0000 . ?
C18A C19A 1.550(14) . ?
C18A C23A 1.534(13) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.505(16) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.540(16) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.533(15) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.495(14) . ?
C23A H23A 1.0000 . ?
C24A C15A 1.49(2) 2_765 ?
C24A H24A 0.9500 . ?
O2S C1S 1.46(2) . ?
O2S C2S 1.42(2) . ?
O1S C3S 1.38(2) . ?
O1S C4S 1.816(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C4S 1.532(19) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.42(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
N3C C7C 1.266(18) . ?
N3C C13C 1.478(15) . ?
N1C C12C 1.18(5) . ?
N1C C16C 1.48(2) . ?
N4C C9C 1.241(19) . ?
N4C C14C 1.479(19) . ?
N2C C8C 1.227(19) . ?
N2C C15C 1.47(2) . ?
C4C C3C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C8C 1.450(18) . ?
C3C H3C 0.9500 . ?
C3C C2C 1.3900 . ?
C2C C4S 1.3900 . ?
C2C C7C 1.49(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S H4S 0.9500 . ?
C4S C6C 1.3900 . ?
C6C C5C 1.3900 . ?
C6C C9C 1.495(19) . ?
C5C H5C 0.9500 . ?
C7C H7C 0.9500 . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.394(17) . ?
C10C C11C 1.387(17) 2_655 ?
C11C C10C 1.387(17) 3_665 ?
C11C C12C 1.56(5) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
C13C C14C 1.54(2) 2_655 ?
C14C C13C 1.54(2) 3_665 ?
C14C H14B 0.9900 . ?
C14C H14C 0.9900 . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.56(2) . ?
C16C C17C 1.38(7) . ?
C17C H17B 0.9800 . ?
C17C H17C 0.9800 . ?
C17C H17D 0.9800 . ?
N3B C7B 1.27(2) . ?
N3B C13B 1.55(3) . ?
N2B C8B 1.28(2) . ?
N2B C14B 1.37(3) . ?
N4B C11B 1.274(19) . ?
N4B C12B 1.47(2) . ?
N1B C15B 1.52(3) . ?
N1B C16B 1.24(2) . ?
C1B C6B 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C7B 1.454(19) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B C4B 1.3900 . ?
C5B C8B 1.51(2) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.3900 . ?
C3B C2B 1.3900 . ?
C3B C16B 1.52(2) 3_665 ?
C2B H2B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.39(2) . ?
C9B C10B 1.39(2) 3_665 ?
C10B C9B 1.39(2) 2_655 ?
C10B C11B 1.46(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.44(3) . ?
C12B C19B 1.47(3) . ?
C12B C1 1.49(3) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C14B H14D 0.9900 . ?
C14B H14E 0.9900 . ?
C14B C15B 1.54(3) . ?
C15B C17B 1.48(3) . ?
C15B C18B 1.55(3) . ?
C16B C3B 1.52(5) 2_655 ?
C16B H16B 0.9500 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C17B H17G 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
Cl2S Cl2S 0.00(3) 2_765 ?
Cl2S Cl2S 0.00(3) 3_675 ?
Cl2S C2 1.44(4) 3_675 ?
Cl2S C2 1.44(4) 2_765 ?
Cl2S C2 1.44(4) . ?
Cl2S Cl1S 2.40(6) . ?
Cl4S Cl4S 1.53(3) 2_655 ?
Cl4S Cl4S 1.53(3) 3_665 ?
Cl4S C5S 1.72(3) . ?
Cl4S C5S 1.29(4) 3_665 ?
Cl4S C5S 2.03(6) 2_655 ?
Cl3S Cl3S 0.749(18) 3_665 ?
Cl3S Cl3S 0.749(18) 2_655 ?
Cl3S C5S 1.41(3) 3_665 ?
Cl3S C5S 1.76(3) . ?
Cl3S C5S 1.71(4) 2_655 ?
C5S Cl4S 2.03(6) 3_665 ?
C5S Cl3S 1.41(3) 2_655 ?
C5S Cl3S 1.71(4) 3_665 ?
C5S C5S 1.39(8) 3_665 ?
O9S O9S 1.50(14) 2_665 ?
O9S O9S 1.50(14) 3_565 ?
Cl5S C7S 1.801(18) . ?
C7S Cl5S 1.801(18) 4 ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
O6S O6S 1.6(2) 4 ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C2 Cl2S 1.44(4) 3_675 ?
C2 Cl2S 1.44(4) 2_765 ?
C2 Cl1S 1.34(11) . ?
Cl1S C2 1.54(13) 3_675 ?
Cl1S C2 1.94(7) 2_765 ?
Cl1S Cl1S 1.13(14) 3_675 ?
Cl1S Cl1S 1.13(14) 2_765 ?

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
C24A N4A C23A 114.8(9) . . ?
C17A N3A C18A 118.5(8) . . ?
C3A N1A C4A 116.4(8) . . ?
C10A N2A C9A 116.6(9) . . ?
C2A C1A H1A 119.9 3_675 . ?
C2A C1A H1A 119.9 . . ?
C2A C1A C2A 120.2(10) . 3_675 ?
C1A C2A C1A 119.7(10) . 2_765 ?
C1A C2A C3A 121.7(9) . . ?
C1A C2A C3A 118.6(9) 2_765 . ?
N1A C3A C2A 120.7(8) . . ?
N1A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
N1A C4A H4A 109.8 . . ?
N1A C4A C5A 108.4(8) . . ?
N1A C4A C9A 108.5(8) . . ?
C5A C4A H4A 109.8 . . ?
C5A C4A C9A 110.5(9) . . ?
C9A C4A H4A 109.8 . . ?
C4A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
C4A C5A C6A 111.5(11) . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A H5AA 109.3 . . ?
C6A C5A H5AB 109.3 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C7A C6A C5A 110.0(13) . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C6A C7A H7AA 109.1 . . ?
C6A C7A H7AB 109.1 . . ?
C6A C7A C8A 112.7(15) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A C9A 110.7(11) . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A H8AA 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
N2A C9A C4A 107.7(8) . . ?
N2A C9A C8A 111.1(9) . . ?
N2A C9A H9A 109.1 . . ?
C4A C9A H9A 109.1 . . ?
C8A C9A C4A 110.7(10) . . ?
C8A C9A H9A 109.1 . . ?
N2A C10A H10A 118.8 . . ?
N2A C10A C11A 122.4(9) . . ?
C11A C10A H10A 118.8 . . ?
C16A C11A C10A 119.2(6) . . ?
C16A C11A C12A 120.0 . . ?
C12A C11A C10A 120.8(6) . . ?
C11A C16A H16A 120.0 . . ?
C11A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A C24A 121.2(6) . 3_675 ?
C14A C15A C24A 118.8(6) . 3_675 ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A C17A 121.4(6) . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C17A 118.6(6) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
N3A C17A C13A 121.6(9) . . ?
N3A C17A H17A 119.2 . . ?
C13A C17A H17A 119.2 . . ?
N3A C18A H18A 109.5 . . ?
N3A C18A C19A 109.4(7) . . ?
N3A C18A C23A 109.3(8) . . ?
C19A C18A H18A 109.5 . . ?
C23A C18A H18A 109.5 . . ?
C23A C18A C19A 109.6(8) . . ?
C18A C19A H19A 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 107.9 . . ?
C20A C19A C18A 112.0(8) . . ?
C20A C19A H19A 109.2 . . ?
C20A C19A H19B 109.2 . . ?
C19A C20A H20A 109.6 . . ?
C19A C20A H20B 109.6 . . ?
C19A C20A C21A 110.1(9) . . ?
H20A C20A H20B 108.1 . . ?
C21A C20A H20A 109.6 . . ?
C21A C20A H20B 109.6 . . ?
C20A C21A H21A 110.3 . . ?
C20A C21A H21B 110.3 . . ?
H21A C21A H21B 108.5 . . ?
C22A C21A C20A 107.2(9) . . ?
C22A C21A H21A 110.3 . . ?
C22A C21A H21B 110.3 . . ?
C21A C22A H22A 109.1 . . ?
C21A C22A H22B 109.1 . . ?
H22A C22A H22B 107.9 . . ?
C23A C22A C21A 112.4(9) . . ?
C23A C22A H22A 109.1 . . ?
C23A C22A H22B 109.1 . . ?
N4A C23A C18A 108.0(7) . . ?
N4A C23A C22A 109.5(8) . . ?
N4A C23A H23A 109.7 . . ?
C18A C23A H23A 109.7 . . ?
C22A C23A C18A 110.3(8) . . ?
C22A C23A H23A 109.7 . . ?
N4A C24A C15A 122.1(10) . 2_765 ?
N4A C24A H24A 118.9 . . ?
C15A C24A H24A 118.9 2_765 . ?
C2S O2S C1S 109.6(13) . . ?
C3S O1S C4S 109.0(12) . . ?
O2S C1S H1SA 108.1 . . ?
O2S C1S H1SB 108.1 . . ?
O2S C1S C4S 116.8(13) . . ?
H1SA C1S H1SB 107.3 . . ?
C4S C1S H1SA 108.1 . . ?
C4S C1S H1SB 108.1 . . ?
O2S C2S H2SA 109.8 . . ?
O2S C2S H2SB 109.8 . . ?
O2S C2S C3S 109.2(15) . . ?
H2SA C2S H2SB 108.3 . . ?
C3S C2S H2SA 109.8 . . ?
C3S C2S H2SB 109.8 . . ?
O1S C3S C2S 113.7(17) . . ?
O1S C3S H3SA 108.8 . . ?
O1S C3S H3SB 108.8 . . ?
C2S C3S H3SA 108.8 . . ?
C2S C3S H3SB 108.8 . . ?
H3SA C3S H3SB 107.7 . . ?
C7C N3C C13C 115(3) . . ?
C12C N1C C16C 120(4) . . ?
C9C N4C C14C 132(2) . . ?
C8C N2C C15C 119(3) . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C C8C 121.6(10) . . ?
C5C C4C C8C 118.4(10) . . ?
C4C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C3C C2C C7C 122.5(9) . . ?
C4S C2C C3C 120.0 . . ?
C4S C2C C7C 117.5(9) . . ?
O1S C4S H4SA 113.0 . . ?
O1S C4S H4SB 113.0 . . ?
C1S C4S O1S 93.8(9) . . ?
C1S C4S H4SA 113.0 . . ?
C1S C4S H4SB 113.0 . . ?
C2C C4S H4S 120.0 . . ?
H4SA C4S H4SB 110.4 . . ?
C6C C4S C2C 120.0 . . ?
C6C C4S H4S 120.0 . . ?
C4S C6C C5C 120.0 . . ?
C4S C6C C9C 120.1(9) . . ?
C5C C6C C9C 119.9(9) . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
N3C C7C C2C 125(2) . . ?
N3C C7C H7C 117.5 . . ?
C2C C7C H7C 117.5 . . ?
N2C C8C C4C 118.5(19) . . ?
N2C C8C H8C 120.7 . . ?
C4C C8C H8C 120.7 . . ?
N4C C9C C6C 125.2(19) . . ?
N4C C9C H9C 117.4 . . ?
C6C C9C H9C 117.4 . . ?
C11C C10C H10C 119.8 2_655 . ?
C11C C10C H10C 119.8 . . ?
C11C C10C C11C 120.4(14) 2_655 . ?
C10C C11C C10C 119.4(14) 3_665 . ?
C10C C11C C12C 122(3) . . ?
C10C C11C C12C 118(3) 3_665 . ?
N1C C12C C11C 124(4) . . ?
N1C C12C H12C 117.8 . . ?
C11C C12C H12C 117.8 . . ?
N3C C13C H13C 127.0 . . ?
N3C C13C C14C 106.1(19) . 2_655 ?
C14C C13C H13C 127.0 2_655 . ?
N4C C14C C13C 104.8(19) . 3_665 ?
N4C C14C H14B 110.8 . . ?
N4C C14C H14C 110.8 . . ?
C13C C14C H14B 110.8 3_665 . ?
C13C C14C H14C 110.8 3_665 . ?
H14B C14C H14C 108.9 . . ?
N2C C15C H15A 111.3 . . ?
N2C C15C H15B 111.3 . . ?
N2C C15C C16C 102(3) . . ?
H15A C15C H15B 109.2 . . ?
C16C C15C H15A 111.3 . . ?
C16C C15C H15B 111.3 . . ?
N1C C16C C15C 112(3) . . ?
C17C C16C N1C 126(4) . . ?
C17C C16C C15C 110(4) . . ?
C16C C17C H17B 109.5 . . ?
C16C C17C H17C 109.5 . . ?
C16C C17C H17D 109.5 . . ?
H17B C17C H17C 109.5 . . ?
H17B C17C H17D 109.5 . . ?
H17C C17C H17D 109.5 . . ?
C7B N3B C13B 122.8(17) . . ?
C8B N2B C14B 114.7(17) . . ?
C11B N4B C12B 122.0(14) . . ?
C16B N1B C15B 124.1(17) . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B C7B 121.8(10) . . ?
C2B C1B C7B 118.2(10) . . ?
C1B C6B H6B 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B C8B 117.2(10) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 122.7(10) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B C16B 117.8(10) . 3_665 ?
C2B C3B C16B 122.2(10) . 3_665 ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
N3B C7B C1B 120.5(15) . . ?
N3B C7B H7B 119.7 . . ?
C1B C7B H7B 119.7 . . ?
N2B C8B C5B 119.9(17) . . ?
N2B C8B H8B 120.1 . . ?
C5B C8B H8B 120.1 . . ?
C10B C9B H9B 119.4 . . ?
C10B C9B H9B 119.4 3_665 . ?
C10B C9B C10B 121.1(16) . 3_665 ?
C9B C10B C9B 118.9(16) . 2_655 ?
C9B C10B C11B 118.9(14) 2_655 . ?
C9B C10B C11B 122.3(14) . . ?
N4B C11B C10B 123.7(15) . . ?
N4B C11B H11B 118.1 . . ?
C10B C11B H11B 118.1 . . ?
N4B C12B C19B 109.1(15) . . ?
N4B C12B C1 115.1(16) . . ?
C13B C12B N4B 107.7(17) . . ?
C13B C12B C19B 103.5(18) . . ?
C13B C12B C1 104.3(19) . . ?
C19B C12B C1 116.0(16) . . ?
N3B C13B H13A 108.5 . . ?
N3B C13B H13B 108.5 . . ?
C12B C13B N3B 115.2(17) . . ?
C12B C13B H13A 108.5 . . ?
C12B C13B H13B 108.5 . . ?
H13A C13B H13B 107.5 . . ?
N2B C14B H14D 108.2 . . ?
N2B C14B H14E 108.2 . . ?
N2B C14B C15B 116(2) . . ?
H14D C14B H14E 107.3 . . ?
C15B C14B H14D 108.2 . . ?
C15B C14B H14E 108.2 . . ?
N1B C15B C14B 108.9(16) . . ?
N1B C15B C18B 110(2) . . ?
C14B C15B C18B 106(2) . . ?
C17B C15B N1B 109(2) . . ?
C17B C15B C14B 115(2) . . ?
C17B C15B C18B 107.0(17) . . ?
N1B C16B C3B 123(2) . 2_655 ?
N1B C16B H16B 118.6 . . ?
C3B C16B H16B 118.6 2_655 . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
C15B C17B H17G 109.5 . . ?
H17E C17B H17F 109.5 . . ?
H17E C17B H17G 109.5 . . ?
H17F C17B H17G 109.5 . . ?
C15B C18B H18B 109.5 . . ?
C15B C18B H18C 109.5 . . ?
C15B C18B H18D 109.5 . . ?
H18B C18B H18C 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C12B C19B H19C 109.5 . . ?
C12B C19B H19D 109.5 . . ?
C12B C19B H19E 109.5 . . ?
H19C C19B H19D 109.5 . . ?
H19C C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
Cl2S Cl2S Cl2S 0(10) 2_765 3_675 ?
Cl2S Cl2S C2 0(10) 2_765 3_675 ?
Cl2S Cl2S C2 0(10) 3_675 2_765 ?
Cl2S Cl2S C2 0(10) 3_675 . ?
Cl2S Cl2S C2 0(10) 3_675 3_675 ?
Cl2S Cl2S C2 0(10) 2_765 2_765 ?
Cl2S Cl2S C2 0(10) 2_765 . ?
Cl2S Cl2S Cl1S 0(10) 2_765 . ?
Cl2S Cl2S Cl1S 0(10) 3_675 . ?
C2 Cl2S C2 65(3) . 3_675 ?
C2 Cl2S C2 65(3) 2_765 3_675 ?
C2 Cl2S C2 65(3) . 2_765 ?
C2 Cl2S Cl1S 29(5) . . ?
C2 Cl2S Cl1S 38(5) 3_675 . ?
C2 Cl2S Cl1S 54(3) 2_765 . ?
Cl4S Cl4S Cl4S 59.999(3) 2_655 3_665 ?
Cl4S Cl4S C5S 77(3) 3_665 . ?
Cl4S Cl4S C5S 39.5(9) 3_665 2_655 ?
Cl4S Cl4S C5S 55.7(17) 2_655 2_655 ?
Cl4S Cl4S C5S 46.2(18) 2_655 . ?
C5S Cl4S Cl4S 75(2) 3_665 3_665 ?
C5S Cl4S Cl4S 91(2) 3_665 2_655 ?
C5S Cl4S C5S 42.4(19) . 2_655 ?
C5S Cl4S C5S 42(2) 3_665 2_655 ?
C5S Cl4S C5S 52(3) 3_665 . ?
Cl3S Cl3S Cl3S 60.006(8) 3_665 2_655 ?
Cl3S Cl3S C5S 105.2(16) 3_665 3_665 ?
Cl3S Cl3S C5S 74(2) 3_665 . ?
Cl3S Cl3S C5S 81(2) 2_655 2_655 ?
Cl3S Cl3S C5S 100(3) 2_655 3_665 ?
Cl3S Cl3S C5S 54(2) 3_665 2_655 ?
Cl3S Cl3S C5S 50.5(13) 2_655 . ?
C5S Cl3S C5S 50(3) 3_665 . ?
C5S Cl3S C5S 52(3) 3_665 2_655 ?
C5S Cl3S C5S 47(3) 2_655 . ?
Cl4S C5S Cl4S 47.4(15) . 3_665 ?
Cl4S C5S Cl3S 98.9(17) . . ?
Cl3S C5S Cl4S 92(2) . 3_665 ?
Cl3S C5S Cl4S 113(3) 2_655 3_665 ?
Cl3S C5S Cl4S 90(3) 3_665 3_665 ?
Cl3S C5S Cl4S 122(2) 2_655 . ?
Cl3S C5S Cl4S 114(2) 3_665 . ?
Cl3S C5S Cl3S 25.6(10) 2_655 3_665 ?
Cl3S C5S Cl3S 24.9(7) 3_665 . ?
Cl3S C5S Cl3S 24.3(8) 2_655 . ?
C5S C5S Cl4S 57(2) 3_665 3_665 ?
C5S C5S Cl4S 47.6(17) 3_665 . ?
C5S C5S Cl3S 68(2) 3_665 3_665 ?
C5S C5S Cl3S 51.5(13) 3_665 . ?
C5S C5S Cl3S 75.4(15) 3_665 2_655 ?
O9S O9S O9S 59.999(10) 2_665 3_565 ?
Cl5S C7S Cl5S 114.4(18) 4 . ?
Cl5S C7S H7SA 108.7 . . ?
Cl5S C7S H7SA 108.7 4 . ?
Cl5S C7S H7SB 108.7 4 . ?
Cl5S C7S H7SB 108.7 . . ?
H7SA C7S H7SB 107.6 . . ?
C12B C1 H1B 109.5 . . ?
C12B C1 H1C 109.5 . . ?
C12B C1 H1D 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
Cl2S C2 Cl2S 0.000(1) 3_675 2_765 ?
Cl2S C2 Cl2S 0.000(1) . 2_765 ?
Cl2S C2 Cl2S 0.000(1) 3_675 . ?
Cl1S C2 Cl2S 120(8) . 2_765 ?
Cl1S C2 Cl2S 120(8) . 3_675 ?
Cl1S C2 Cl2S 120(8) . . ?
C2 Cl1S Cl2S 35(2) 3_675 . ?
C2 Cl1S Cl2S 31(4) . . ?
C2 Cl1S Cl2S 36.8(16) 2_765 . ?
C2 Cl1S C2 53(4) . 2_765 ?
C2 Cl1S C2 52(3) 3_675 2_765 ?
C2 Cl1S C2 65(5) . 3_675 ?
Cl1S Cl1S Cl2S 76.4(16) 2_765 . ?
Cl1S Cl1S Cl2S 76.4(16) 3_675 . ?
Cl1S Cl1S C2 103(5) 3_675 . ?
Cl1S Cl1S C2 92(9) 2_765 3_675 ?
Cl1S Cl1S C2 58(10) 3_675 3_675 ?
Cl1S Cl1S C2 77(10) 2_765 . ?
Cl1S Cl1S C2 42(4) 2_765 2_765 ?
Cl1S Cl1S C2 53(7) 3_675 2_765 ?
Cl1S Cl1S Cl1S 60.00(3) 3_675 2_765 ?

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
N3A C18A C19A C20A -175.0(9) . . . . ?
N3A C18A C23A N4A -66.1(9) . . . . ?
N3A C18A C23A C22A 174.3(8) . . . . ?
N1A C4A C5A C6A -174.1(12) . . . . ?
N1A C4A C9A N2A -64.3(10) . . . . ?
N1A C4A C9A C8A 174.0(9) . . . . ?
N2A C10A C11A C16A -177.0(8) . . . . ?
N2A C10A C11A C12A 0.6(12) . . . . ?
C1A C2A C3A N1A 2.9(15) . . . . ?
C1A C2A C3A N1A -178.0(9) 2_765 . . . ?
C2A C1A C2A C1A 2(2) 3_675 . . 2_765 ?
C2A C1A C2A C3A -179.1(6) 3_675 . . . ?
C3A N1A C4A C5A -114.6(10) . . . . ?
C3A N1A C4A C9A 125.3(9) . . . . ?
C4A N1A C3A C2A 176.4(8) . . . . ?
C4A C5A C6A C7A 55.6(18) . . . . ?
C5A C4A C9A N2A 176.9(8) . . . . ?
C5A C4A C9A C8A 55.2(12) . . . . ?
C5A C6A C7A C8A -56.8(19) . . . . ?
C6A C7A C8A C9A 58(2) . . . . ?
C7A C8A C9A N2A -175.5(13) . . . . ?
C7A C8A C9A C4A -55.8(16) . . . . ?
C9A N2A C10A C11A 178.6(8) . . . . ?
C9A C4A C5A C6A -55.3(15) . . . . ?
C10A N2A C9A C4A 123.5(9) . . . . ?
C10A N2A C9A C8A -115.1(12) . . . . ?
C10A C11A C16A C15A 177.6(7) . . . . ?
C10A C11A C12A C13A -177.6(7) . . . . ?
C11A C16A C15A C14A 0.0 . . . . ?
C11A C16A C15A C24A -178.8(8) . . . 3_675 ?
C16A C11A C12A C13A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C15A C14A C13A C17A -177.6(7) . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C14A C13A C17A N3A 5.6(12) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
C12A C13A C17A N3A -172.0(7) . . . . ?
C17A N3A C18A C19A -118.4(10) . . . . ?
C17A N3A C18A C23A 121.7(10) . . . . ?
C17A C13A C12A C11A 177.6(7) . . . . ?
C18A N3A C17A C13A 177.3(8) . . . . ?
C18A C19A C20A C21A 58.6(12) . . . . ?
C19A C18A C23A N4A 174.1(7) . . . . ?
C19A C18A C23A C22A 54.5(10) . . . . ?
C19A C20A C21A C22A -59.2(11) . . . . ?
C20A C21A C22A C23A 60.8(11) . . . . ?
C21A C22A C23A N4A -178.3(8) . . . . ?
C21A C22A C23A C18A -59.6(11) . . . . ?
C23A N4A C24A C15A 176.0(13) . . . 2_765 ?
C23A C18A C19A C20A -55.2(11) . . . . ?
C24A N4A C23A C18A 110.9(9) . . . . ?
C24A N4A C23A C22A -129.0(9) . . . . ?
C24A C15A C14A C13A 178.8(7) 3_675 . . . ?
O2S C1S C4S O1S 59.5(14) . . . . ?
O2S C2S C3S O1S -65(2) . . . . ?
C1S O2S C2S C3S 59.3(18) . . . . ?
C2S O2S C1S C4S -68.1(17) . . . . ?
C3S O1S C4S C1S -56.8(13) . . . . ?
N2C C15C C16C N1C -66(5) . . . . ?
N2C C15C C16C C17C 79(4) . . . . ?
C4C C3C C2C C4S 0.0 . . . . ?
C4C C3C C2C C7C 180.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C8C N2C 0.00(5) . . . . ?
C3C C2C C4S C6C 0.0 . . . . ?
C3C C2C C7C N3C 180.00(3) . . . . ?
C2C C4S C6C C5C 0.0 . . . . ?
C2C C4S C6C C9C 180.0 . . . . ?
C4S O1S C3S C2S 64.7(18) . . . . ?
C4S C2C C7C N3C 0.00(5) . . . . ?
C4S C6C C5C C4C 0.0 . . . . ?
C4S C6C C9C N4C 180.00(3) . . . . ?
C5C C4C C3C C2C 0.0 . . . . ?
C5C C4C C8C N2C 180.00(3) . . . . ?
C5C C6C C9C N4C 0.00(5) . . . . ?
C7C N3C C13C C14C 143(2) . . . 2_655 ?
C7C C2C C4S C6C 180.0 . . . . ?
C8C N2C C15C C16C 137(2) . . . . ?
C8C C4C C3C C2C 180.0 . . . . ?
C8C C4C C5C C6C 180.0 . . . . ?
C9C N4C C14C C13C 130.9(18) . . . 3_665 ?
C9C C6C C5C C4C 180.0 . . . . ?
C10C C11C C12C N1C 15(7) 3_665 . . . ?
C10C C11C C12C N1C -171(4) . . . . ?
C11C C10C C11C C10C -6(9) 2_655 . . 3_665 ?
C11C C10C C11C C12C 180(3) 2_655 . . . ?
C12C N1C C16C C15C 120(4) . . . . ?
C12C N1C C16C C17C -18(7) . . . . ?
C13C N3C C7C C2C -176.8(18) . . . . ?
C14C N4C C9C C6C -175.5(17) . . . . ?
C15C N2C C8C C4C 170.2(19) . . . . ?
C16C N1C C12C C11C -179(4) . . . . ?
N2B C14B C15B N1B 62(3) . . . . ?
N2B C14B C15B C17B -175.6(19) . . . . ?
N2B C14B C15B C18B -57(2) . . . . ?
N4B C12B C13B N3B 60(3) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C1B C6B C5B C8B -177.6(12) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C1B C7B N3B 8.7(19) . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C5B C8B N2B 170.5(12) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C3B C16B -179.9(12) . . . 3_665 ?
C4B C5B C8B N2B -7(2) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C7B N3B -174.2(12) . . . . ?
C7B N3B C13B C12B -135(2) . . . . ?
C7B C1B C6B C5B 177.1(11) . . . . ?
C7B C1B C2B C3B -177.2(11) . . . . ?
C8B N2B C14B C15B -120(2) . . . . ?
C8B C5B C4B C3B 177.5(12) . . . . ?
C9B C10B C11B N4B -178.6(12) 2_655 . . . ?
C9B C10B C11B N4B 0(2) . . . . ?
C10B C9B C10B C9B 2(3) 3_665 . . 2_655 ?
C10B C9B C10B C11B -177.3(8) 3_665 . . . ?
C11B N4B C12B C13B -129.1(18) . . . . ?
C11B N4B C12B C19B 119.2(17) . . . . ?
C11B N4B C12B C1 -13(2) . . . . ?
C12B N4B C11B C10B -175.7(13) . . . . ?
C13B N3B C7B C1B 179.3(15) . . . . ?
C14B N2B C8B C5B -178.2(17) . . . . ?
C15B N1B C16B C3B -180(2) . . . 2_655 ?
C16B N1B C15B C14B -120(2) . . . . ?
C16B N1B C15B C17B 114(2) . . . . ?
C16B N1B C15B C18B -3(3) . . . . ?
C16B C3B C2B C1B 179.8(13) 3_665 . . . ?
C19B C12B C13B N3B 176(2) . . . . ?
Cl2S Cl2S C2 Cl2S 0.0(3) 2_765 . . 3_675 ?
Cl2S Cl2S C2 Cl2S 0.0(3) 3_675 . . 2_765 ?
Cl2S Cl2S C2 Cl1S 0.0(2) 3_675 . . . ?
Cl2S Cl2S C2 Cl1S 0.0(2) 2_765 . . . ?
Cl2S C2 Cl1S Cl2S 0.000(3) 3_675 . . . ?
Cl2S C2 Cl1S Cl2S 0.000(3) 2_765 . . . ?
Cl2S C2 Cl1S C2 -47(4) 2_765 . . 2_765 ?
Cl2S C2 Cl1S C2 13(5) 2_765 . . 3_675 ?
Cl2S C2 Cl1S C2 13(5) . . . 3_675 ?
Cl2S C2 Cl1S C2 -47(4) 3_675 . . 2_765 ?
Cl2S C2 Cl1S C2 13(5) 3_675 . . 3_675 ?
Cl2S C2 Cl1S C2 -47(4) . . . 2_765 ?
Cl2S C2 Cl1S Cl1S -31(21) 3_675 . . 3_675 ?
Cl2S C2 Cl1S Cl1S -85(18) 3_675 . . 2_765 ?
Cl2S C2 Cl1S Cl1S -31(21) 2_765 . . 3_675 ?
Cl2S C2 Cl1S Cl1S -85(18) 2_765 . . 2_765 ?
Cl2S C2 Cl1S Cl1S -85(18) . . . 2_765 ?
Cl2S C2 Cl1S Cl1S -31(21) . . . 3_675 ?
Cl4S Cl4S C5S Cl4S 61(2) 2_655 . . 3_665 ?
Cl4S Cl4S C5S Cl3S 93(5) 3_665 . . 2_655 ?
Cl4S Cl4S C5S Cl3S 153(7) 2_655 . . 2_655 ?
Cl4S Cl4S C5S Cl3S 126(6) 2_655 . . 3_665 ?
Cl4S Cl4S C5S Cl3S 65(4) 3_665 . . 3_665 ?
Cl4S Cl4S C5S Cl3S 146(5) 2_655 . . . ?
Cl4S Cl4S C5S Cl3S 85(3) 3_665 . . . ?
Cl4S Cl4S C5S C5S 80(4) 3_665 . . 3_665 ?
Cl4S Cl4S C5S C5S 141(6) 2_655 . . 3_665 ?
Cl3S Cl3S C5S Cl4S -131(4) 3_665 . . . ?
Cl3S Cl3S C5S Cl4S 165(6) 2_655 . . . ?
Cl3S Cl3S C5S Cl4S -84(3) 3_665 . . 3_665 ?
Cl3S Cl3S C5S Cl4S -148(5) 2_655 . . 3_665 ?
Cl3S Cl3S C5S Cl3S 64.2(18) 3_665 . . 2_655 ?
Cl3S Cl3S C5S Cl3S -64.2(18) 2_655 . . 3_665 ?
Cl3S Cl3S C5S C5S -127(5) 3_665 . . 3_665 ?
Cl3S Cl3S C5S C5S 169(7) 2_655 . . 3_665 ?
C5S Cl4S C5S Cl4S -23(3) 2_655 . . 3_665 ?
C5S Cl4S C5S Cl4S -80(4) 3_665 . . 3_665 ?
C5S Cl4S C5S Cl3S 5(2) 3_665 . . . ?
C5S Cl4S C5S Cl3S 70(3) 2_655 . . 2_655 ?
C5S Cl4S C5S Cl3S -15.7(18) 3_665 . . 3_665 ?
C5S Cl4S C5S Cl3S 62.2(11) 2_655 . . . ?
C5S Cl4S C5S Cl3S 41.8(12) 2_655 . . 3_665 ?
C5S Cl4S C5S Cl3S 12(3) 3_665 . . 2_655 ?
C5S Cl4S C5S C5S 57.5(11) 2_655 . . 3_665 ?
C5S Cl3S C5S Cl4S -4(2) 3_665 . . . ?
C5S Cl3S C5S Cl4S -75.3(14) 2_655 . . . ?
C5S Cl3S C5S Cl4S -28(2) 2_655 . . 3_665 ?
C5S Cl3S C5S Cl4S 43(2) 3_665 . . 3_665 ?
C5S Cl3S C5S Cl3S 56(5) 2_655 . . 3_665 ?
C5S Cl3S C5S Cl3S 120(7) 2_655 . . 2_655 ?
C5S Cl3S C5S Cl3S 127(5) 3_665 . . 3_665 ?
C5S Cl3S C5S Cl3S -169(7) 3_665 . . 2_655 ?
C5S Cl3S C5S C5S -70.8(10) 2_655 . . 3_665 ?
C1 C12B C13B N3B -63(2) . . . . ?
C2 Cl2S C2 Cl2S 0(100) 3_675 . . 2_765 ?
C2 Cl2S C2 Cl2S 0(100) 2_765 . . 3_675 ?
C2 Cl2S C2 Cl2S 0(100) 2_765 . . 2_765 ?
C2 Cl2S C2 Cl2S 0(100) 3_675 . . 3_675 ?
C2 Cl2S C2 Cl1S 59(6) 2_765 . . . ?
C2 Cl2S C2 Cl1S -14(6) 3_675 . . . ?
Cl1S Cl2S C2 Cl2S 0(100) . . . 2_765 ?
Cl1S Cl2S C2 Cl2S 0(100) . . . 3_675 ?

_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_CC2-R_1-4-dioxane
_database_code_depnum_ccdc_archive 'CCDC 1520510'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2015-07-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C54 H54 N12), 5.5(C4 H8 O2), 4.25(H2 O)'
_chemical_formula_sum            'C130 H160.50 N24 O15.25'
_chemical_formula_weight         2303.31
_chemical_absolute_configuration R
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0100 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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   24.318(2)
_cell_length_b                   24.318(2)
_cell_length_c                   24.318(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14381(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    100
_cell_measurement_theta_max      9.905
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1759 before and 0.1032 after correction.
The Ratio of minimum to maximum transmission is 0.8286.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4922
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.517
_diffrn_reflns_theta_min         1.148
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_target            Cu
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5558
_reflns_number_total             6914
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear v2 (Rigaku)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 2208 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.047
_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)+(0.1553P)²+0.0650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2134
_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. Rigid body (RIGU) restrains
 O50, O47, C48, C48, C48, C49, C49, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O44, O43, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C10, O12, O13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, O3, C41, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H5A)=Sof(H5B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=1-FVAR(1)
 Sof(H4A)=Sof(H4B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(H15A)=Sof(H15B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(H22A)=Sof(H22B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(3)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
 Sof(H33A)=Sof(H33B)=Sof(C35B)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(4)
 Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(4)
 Fixed Sof: O1(0.75) O2(0.75) C37(0.75) H37A(0.75) H37B(0.75) C38(0.75)
 H38A(0.75) H38B(0.75) C39(0.75) H39A(0.75) H39B(0.75) C40(0.75) H40A(0.75)
 H40B(0.75) O3(0.33333) O4(0.33333) C41(0.66667) C42(0.66667) O43(0.33333)
 O44(0.33333) C45(0.66667) C46(0.66667) O47(0.25) C48(0.5) C49(0.5) O50(0.25)
 O5(0.16667) O6(0.25) O7(0.25) O8(0.25) O9(0.5) C10(0.33333) C11(0.33333)
 O12(0.16667) O13(0.16667)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B),
 C23(H23A,H23B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C9(H9), C1AA(H1AA), C13(H13), C14(H14), C18(H18),
 C19(H19), C21(H21), C25(H25), C27(H27), C29(H29), C31(H31), C32(H32), C36(H36)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C6B(H6BA,H6BB,H6BC), C17(H17A,H17B,H17C), C17B(H17D,H17E,
 H17F), C24(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C35(H35A,H35B,H35C),
 C35B(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.6725(2) 0.3589(2) 0.6585(2) 0.0715(15) Uani 1 1 d . . . . .
N2 N 0.6971(2) 0.3250(2) 0.5445(2) 0.0627(13) Uani 1 1 d . . . . .
N3 N 0.95151(19) 0.2670(2) 0.49621(19) 0.0553(12) Uani 1 1 d . . . . .
N4 N 1.03079(18) 0.23784(19) 0.5826(2) 0.0541(12) Uani 1 1 d . . . . .
C1 C 0.6690(2) 0.2571(3) 0.7664(3) 0.0637(16) Uani 1 1 d . . . . .
H1 H 0.6371 0.2380 0.7544 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6860(3) 0.3027(3) 0.7373(3) 0.0648(16) Uani 1 1 d . . . . .
C3 C 0.6570(3) 0.3201(3) 0.6884(3) 0.0655(17) Uani 1 1 d . . . . .
H3 H 0.6244 0.3010 0.6784 0.079 Uiso 1 1 calc R . . . .
C4 C 0.6381(3) 0.3718(3) 0.6097(3) 0.0757(19) Uani 1 1 d . . . . .
H4A H 0.6178 0.4065 0.6162 0.091 Uiso 0.673(18) 1 calc R . . A 1
H4B H 0.6109 0.3421 0.6040 0.091 Uiso 0.673(18) 1 calc R . . A 1
C5 C 0.6730(3) 0.3777(3) 0.5595(3) 0.0716(18) Uani 1 1 d . . . . .
H5A H 0.6503 0.3915 0.5287 0.086 Uiso 0.327(18) 1 calc R . . A 2
H5B H 0.7027 0.4047 0.5666 0.086 Uiso 0.327(18) 1 calc R . . A 2
C6 C 0.6348(5) 0.3991(5) 0.5156(5) 0.084(4) Uani 0.673(18) 1 d . . . A 1
H6A H 0.6561 0.4087 0.4828 0.125 Uiso 0.673(18) 1 calc GR . . A 1
H6B H 0.6157 0.4319 0.5293 0.125 Uiso 0.673(18) 1 calc GR . . A 1
H6C H 0.6078 0.3707 0.5063 0.125 Uiso 0.673(18) 1 calc GR . . A 1
C6B C 0.6093(13) 0.4245(13) 0.6076(13) 0.110(11) Uiso 0.327(18) 1 d . . . A 2
H6BA H 0.5728 0.4205 0.6243 0.165 Uiso 0.327(18) 1 calc GR . . A 2
H6BB H 0.6052 0.4360 0.5692 0.165 Uiso 0.327(18) 1 calc GR . . A 2
H6BC H 0.6304 0.4522 0.6278 0.165 Uiso 0.327(18) 1 calc GR . . A 2
C7 C 0.7478(2) 0.3244(3) 0.5335(3) 0.0593(15) Uani 1 1 d . . . . .
H7 H 0.7681 0.3576 0.5364 0.071 Uiso 1 1 calc R . . . .
C8 C 0.7765(2) 0.2740(2) 0.5164(2) 0.0521(13) Uani 1 1 d . . . . .
C9 C 0.7474(2) 0.2253(2) 0.5071(2) 0.0530(14) Uani 1 1 d . . . . .
H9 H 0.7086 0.2249 0.5112 0.064 Uiso 1 1 calc R . . . .
C0AA C 0.7742(2) 0.1788(2) 0.4923(2) 0.0525(14) Uani 1 1 d . . . . .
C1AA C 0.8313(2) 0.1780(2) 0.4864(2) 0.0547(14) Uani 1 1 d . . . . .
H1AA H 0.8497 0.1452 0.4759 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8610(2) 0.2261(2) 0.4961(2) 0.0526(14) Uani 1 1 d . . . . .
C13 C 0.8325(2) 0.2737(2) 0.5110(2) 0.0543(14) Uani 1 1 d . . . . .
H13 H 0.8525 0.3066 0.5176 0.065 Uiso 1 1 calc R . . . .
C14 C 0.9214(2) 0.2253(3) 0.4896(2) 0.0561(14) Uani 1 1 d . . . . .
H14 H 0.9385 0.1915 0.4798 0.067 Uiso 1 1 calc R . . . .
C15 C 1.0097(2) 0.2612(3) 0.4869(2) 0.0592(15) Uani 1 1 d . . . . .
H15A H 1.0210 0.2852 0.4561 0.071 Uiso 0.792(16) 1 calc R . . B 1
H15B H 1.0181 0.2227 0.4768 0.071 Uiso 0.792(16) 1 calc R . . B 1
C16 C 1.0417(2) 0.2767(3) 0.5384(2) 0.0569(15) Uani 1 1 d . . . . .
H16A H 1.0816 0.2770 0.5301 0.068 Uiso 0.208(16) 1 calc R . . B 2
H16B H 1.0310 0.3142 0.5503 0.068 Uiso 0.208(16) 1 calc R . . B 2
C17 C 1.1023(3) 0.2790(3) 0.5276(3) 0.053(2) Uani 0.792(16) 1 d . . . B 1
H17A H 1.1217 0.2882 0.5617 0.079 Uiso 0.792(16) 1 calc GR . . B 1
H17B H 1.1099 0.3071 0.4997 0.079 Uiso 0.792(16) 1 calc GR . . B 1
H17C H 1.1149 0.2431 0.5142 0.079 Uiso 0.792(16) 1 calc GR . . B 1
C17B C 1.028(3) 0.271(3) 0.432(3) 0.15(2) Uiso 0.208(16) 1 d . . . B 2
H17D H 1.0388 0.2361 0.4149 0.222 Uiso 0.208(16) 1 calc GR . . B 2
H17E H 1.0599 0.2959 0.4327 0.222 Uiso 0.208(16) 1 calc GR . . B 2
H17F H 0.9984 0.2879 0.4106 0.222 Uiso 0.208(16) 1 calc GR . . B 2
C18 C 1.0176(2) 0.2582(2) 0.6283(2) 0.0536(14) Uani 1 1 d . . . . .
H18 H 1.0137 0.2970 0.6305 0.064 Uiso 1 1 calc R . . . .
N5 N 0.9158(2) 0.4163(2) 0.6163(2) 0.0600(13) Uani 1 1 d . . . . .
N6 N 0.8038(2) 0.4450(2) 0.58791(19) 0.0561(12) Uani 1 1 d . . . . .
N7 N 0.7220(2) 0.5081(2) 0.3480(2) 0.0649(13) Uani 1 1 d . . . . .
N8 N 0.8008(2) 0.4740(2) 0.2620(2) 0.0711(15) Uani 1 1 d . . . . .
C19 C 1.0161(2) 0.4190(2) 0.5058(2) 0.0554(14) Uani 1 1 d . . . . .
H19 H 1.0043 0.3870 0.4867 0.066 Uiso 1 1 calc R . . . .
C20 C 0.9871(2) 0.4370(2) 0.5519(2) 0.0522(14) Uani 1 1 d . . . . .
C21 C 0.9395(2) 0.4060(2) 0.5711(3) 0.0572(15) Uani 1 1 d . . . . .
H21 H 0.9256 0.3771 0.5488 0.069 Uiso 1 1 calc R . . . .
C22 C 0.8683(3) 0.3828(2) 0.6317(2) 0.0573(15) Uani 1 1 d . . . . .
H22A H 0.8762 0.3626 0.6662 0.069 Uiso 0.216(18) 1 calc R . . C 2
H22B H 0.8605 0.3556 0.6025 0.069 Uiso 0.216(18) 1 calc R . . C 2
C23 C 0.8194(3) 0.4197(3) 0.6397(2) 0.0612(16) Uani 1 1 d . . . . .
H23A H 0.7881 0.3979 0.6542 0.073 Uiso 0.784(18) 1 calc R . . C 1
H23B H 0.8284 0.4486 0.6669 0.073 Uiso 0.784(18) 1 calc R . . C 1
C24 C 0.8802(3) 0.3522(3) 0.6858(4) 0.064(3) Uani 0.784(18) 1 d . . . C 1
H24A H 0.9141 0.3307 0.6819 0.096 Uiso 0.784(18) 1 calc GR . . C 1
H24B H 0.8495 0.3275 0.6943 0.096 Uiso 0.784(18) 1 calc GR . . C 1
H24C H 0.8847 0.3789 0.7156 0.096 Uiso 0.784(18) 1 calc GR . . C 1
C24B C 0.797(2) 0.3816(19) 0.669(2) 0.111(16) Uiso 0.216(18) 1 d . . . C 2
H24D H 0.7613 0.3944 0.6824 0.166 Uiso 0.216(18) 1 calc GR . . C 2
H24E H 0.8209 0.3725 0.6998 0.166 Uiso 0.216(18) 1 calc GR . . C 2
H24F H 0.7915 0.3488 0.6458 0.166 Uiso 0.216(18) 1 calc GR . . C 2
C25 C 0.7975(3) 0.4956(3) 0.5870(3) 0.0636(16) Uani 1 1 d . . . . .
H25 H 0.8042 0.5162 0.6196 0.076 Uiso 1 1 calc R . . . .
C26 C 0.7798(3) 0.5247(3) 0.5368(3) 0.0661(17) Uani 1 1 d . . . . .
C27 C 0.7747(3) 0.5811(3) 0.5363(3) 0.0651(16) Uani 1 1 d . . . . .
H27 H 0.7826 0.6014 0.5688 0.078 Uiso 1 1 calc R . . . .
C28 C 0.7577(3) 0.6096(3) 0.4878(3) 0.0681(17) Uani 1 1 d . . . . .
C29 C 0.7457(3) 0.5787(3) 0.4415(3) 0.0668(17) Uani 1 1 d . . . . .
H29 H 0.7344 0.5970 0.4089 0.080 Uiso 1 1 calc R . . . .
C30 C 0.7499(3) 0.5215(3) 0.4414(3) 0.0693(18) Uani 1 1 d . . . . .
C31 C 0.7668(3) 0.4951(3) 0.4899(3) 0.0665(16) Uani 1 1 d . . . . .
H31 H 0.7694 0.4562 0.4906 0.080 Uiso 1 1 calc R . . . .
C32 C 0.7365(3) 0.4885(3) 0.3937(3) 0.0690(18) Uani 1 1 d . . . . .
H32 H 0.7388 0.4496 0.3971 0.083 Uiso 1 1 calc R . . . .
C33 C 0.7076(3) 0.4697(3) 0.3040(3) 0.0665(17) Uani 1 1 d . . . . .
H33A H 0.6679 0.4729 0.2954 0.080 Uiso 0.271(17) 1 calc R . . D 2
H33B H 0.7150 0.4315 0.3161 0.080 Uiso 0.271(17) 1 calc R . . D 2
C34 C 0.7409(3) 0.4825(3) 0.2538(3) 0.0706(18) Uani 1 1 d . . . . .
H34A H 0.7282 0.4588 0.2232 0.085 Uiso 0.729(17) 1 calc R . . D 1
H34B H 0.7343 0.5212 0.2430 0.085 Uiso 0.729(17) 1 calc R . . D 1
C35 C 0.6464(3) 0.4783(4) 0.2891(4) 0.069(3) Uani 0.729(17) 1 d . . . D 1
H35A H 0.6233 0.4679 0.3205 0.103 Uiso 0.729(17) 1 calc GR . . D 1
H35B H 0.6369 0.4553 0.2573 0.103 Uiso 0.729(17) 1 calc GR . . D 1
H35C H 0.6400 0.5170 0.2801 0.103 Uiso 0.729(17) 1 calc GR . . D 1
C35B C 0.7250(15) 0.4355(15) 0.2175(15) 0.109(12) Uiso 0.271(17) 1 d . . . D 2
H35D H 0.7570 0.4236 0.1961 0.164 Uiso 0.271(17) 1 calc GR . . D 2
H35E H 0.6956 0.4472 0.1925 0.164 Uiso 0.271(17) 1 calc GR . . D 2
H35F H 0.7118 0.4049 0.2402 0.164 Uiso 0.271(17) 1 calc GR . . D 2
C36 C 0.8316(3) 0.5142(3) 0.2529(3) 0.0647(16) Uani 1 1 d . . . . .
H36 H 0.8151 0.5480 0.2422 0.078 Uiso 1 1 calc R . . . .
O1 O 0.8129(3) 0.3762(3) 0.4229(3) 0.0838(19) Uani 0.75 1 d . . . . .
O2 O 0.8995(3) 0.3435(3) 0.3510(3) 0.0783(17) Uani 0.75 1 d . . . . .
C37 C 0.8618(5) 0.4098(4) 0.4169(5) 0.089(3) Uani 0.75 1 d . . . . .
H37A H 0.8693 0.4294 0.4518 0.107 Uiso 0.75 1 calc R . . . .
H37B H 0.8558 0.4376 0.3878 0.107 Uiso 0.75 1 calc R . . . .
C38 C 0.9097(4) 0.3744(4) 0.4022(4) 0.075(3) Uani 0.75 1 d . . . . .
H38A H 0.9428 0.3977 0.3976 0.090 Uiso 0.75 1 calc R . . . .
H38B H 0.9170 0.3483 0.4326 0.090 Uiso 0.75 1 calc R . . . .
C39 C 0.8514(4) 0.3114(4) 0.3570(5) 0.090(3) Uani 0.75 1 d . . . . .
H39A H 0.8575 0.2832 0.3857 0.108 Uiso 0.75 1 calc R . . . .
H39B H 0.8435 0.2923 0.3219 0.108 Uiso 0.75 1 calc R . . . .
C40 C 0.8024(4) 0.3468(4) 0.3728(5) 0.087(3) Uani 0.75 1 d . . . . .
H40A H 0.7947 0.3733 0.3429 0.105 Uiso 0.75 1 calc R . . . .
H40B H 0.7696 0.3232 0.3775 0.105 Uiso 0.75 1 calc R . . . .
O3 O 0.8013(13) 0.2244(6) 0.6988(14) 0.083(5) Uani 0.3333 1 d . U . . 1
O4 O 0.8743(8) 0.1633(11) 0.6560(12) 0.123(7) Uani 0.3333 1 d . U . . 2
C41 C 0.7991(6) 0.2188(6) 0.6497(6) 0.102(4) Uani 0.6667 1 d . U . . .
C42 C 0.8606(7) 0.2139(7) 0.6533(7) 0.112(4) Uani 0.6667 1 d . U . . .
O43 O 0.9224(12) 0.5295(12) 0.3898(9) 0.131(6) Uani 0.3333 1 d . U . . .
O44 O 0.9552(10) 0.5578(12) 0.3789(9) 0.126(6) Uani 0.3333 1 d . U . . .
C45 C 0.8781(9) 0.5708(10) 0.3886(9) 0.162(7) Uani 0.6667 1 d . U . . .
C46 C 0.9591(15) 0.5290(13) 0.4302(9) 0.176(8) Uani 0.6667 1 d . U . . .
O47 O 0.5583(9) 0.5583(9) 0.5583(9) 0.32(2) Uani 0.75 3 d S TU P . .
C48 C 0.621(2) 0.558(2) 0.556(3) 0.284(18) Uani 0.5 1 d . U . . .
C49 C 0.631(2) 0.564(2) 0.614(3) 0.267(17) Uani 0.5 1 d . U . . .
O50 O 0.6270(10) 0.6270(10) 0.6270(10) 0.294(19) Uani 0.75 3 d S TU P . .
O5 O 0.4238(9) 0.4238(9) 0.4238(9) 0.174(11) Uiso 0.5 3 d S T P E 1
O6 O 0.4981(11) 0.4485(12) 0.4168(11) 0.116(8) Uiso 0.25 1 d . . . F 2
O7 O 0.5089(11) 0.3788(11) 0.4554(11) 0.108(7) Uiso 0.25 1 d . . . G 3
O8 O 0.5517(12) 0.4807(12) 0.4182(12) 0.122(8) Uiso 0.25 1 d . . . H 4
O9 O 0.7278(13) 0.6917(14) 0.6362(13) 0.242(11) Uiso 0.5 1 d . . . . .
C10 C 0.754(2) 0.207(2) 0.299(2) 0.175(16) Uiso 0.3333 1 d . U . . .
C11 C 0.656(4) 0.163(4) 0.311(3) 0.22(3) Uiso 0.3333 1 d . U . . .
O12 O 0.748(3) 0.143(3) 0.312(3) 0.17(2) Uiso 0.1667 1 d . U . . .
O13 O 0.729(3) 0.204(3) 0.340(3) 0.18(2) Uiso 0.1667 1 d . 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 C3 1.250(9) . ?
N1 C4 1.486(9) . ?
N2 C5 1.455(8) . ?
N2 C7 1.260(7) . ?
N3 C14 1.262(8) . ?
N3 C15 1.440(8) . ?
N4 C16 1.457(7) . ?
N4 C18 1.258(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(9) . ?
C1 C2 1.431(9) 10_646 ?
C2 C1 1.431(9) 7_665 ?
C2 C3 1.446(10) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.494(11) . ?
C4 C6B 1.46(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.472(9) . ?
C8 C9 1.396(8) . ?
C8 C13 1.368(8) . ?
C9 H9 0.9500 . ?
C9 C0AA 1.354(8) . ?
C0AA C1AA 1.395(8) . ?
C0AA C18 1.480(8) 10_646 ?
C1AA H1AA 0.9500 . ?
C1AA C12 1.395(8) . ?
C12 C13 1.396(8) . ?
C12 C14 1.477(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(9) . ?
C15 C17B 1.43(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.497(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 C0AA 1.480(8) 7_665 ?
C18 H18 0.9500 . ?
N5 C21 1.267(8) . ?
N5 C22 1.461(8) . ?
N6 C23 1.453(7) . ?
N6 C25 1.240(8) . ?
N7 C32 1.260(8) . ?
N7 C33 1.462(9) . ?
N8 C34 1.485(8) . ?
N8 C36 1.252(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.419(9) 12_664 ?
C19 C20 1.394(8) . ?
C20 C19 1.419(9) 6_566 ?
C20 C21 1.457(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.502(9) . ?
C22 C24 1.538(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24B 1.28(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.475(9) . ?
C26 C27 1.377(9) . ?
C26 C31 1.386(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.430(9) . ?
C28 C29 1.383(9) . ?
C28 C36 1.437(9) 6_566 ?
C29 H29 0.9500 . ?
C29 C30 1.394(9) . ?
C30 C31 1.404(9) . ?
C30 C32 1.449(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.498(10) . ?
C33 C35 1.546(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35B 1.49(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C28 1.437(9) 12_664 ?
C36 H36 0.9500 . ?
O1 C37 1.450(13) . ?
O1 C40 1.435(14) . ?
O2 C38 1.476(12) . ?
O2 C39 1.413(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.493(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O3 O3 0.88(2) 7_665 ?
O3 O3 0.88(2) 10_646 ?
O3 C41 1.20(4) . ?
O3 C41 1.41(4) 7_665 ?
O3 C41 1.881(19) 10_646 ?
O4 O4 1.19(3) 10_646 ?
O4 O4 1.19(3) 7_665 ?
O4 C41 1.87(3) 7_665 ?
O4 C42 1.66(3) 7_665 ?
O4 C42 1.28(3) . ?
C41 O3 1.881(19) 7_665 ?
C41 O3 1.41(4) 10_646 ?
C41 O4 1.87(3) 10_646 ?
C41 C42 1.64(2) 10_646 ?
C41 C42 1.50(2) . ?
C42 O4 1.66(3) 10_646 ?
C42 C41 1.64(2) 7_665 ?
O43 O44 1.70(3) 6_566 ?
O43 O44 1.09(3) . ?
O43 C45 1.47(3) . ?
O43 C46 1.33(3) . ?
O44 O43 1.70(3) 12_664 ?
O44 C45 1.91(3) . ?
O44 C45 1.45(3) 12_664 ?
O44 C46 1.43(4) . ?
C45 O44 1.45(3) 6_566 ?
C45 C45 1.61(4) 12_664 ?
C45 C45 1.61(4) 6_566 ?
C46 C46 1.25(4) 12_664 ?
C46 C46 1.25(4) 6_566 ?
O47 C48 1.53(5) 9 ?
O47 C48 1.53(5) 5 ?
O47 C48 1.53(5) . ?
C48 C49 1.42(7) . ?
C48 C49 1.79(7) 5 ?
C49 C48 1.79(7) 9 ?
C49 O50 1.57(5) . ?
O50 C49 1.57(5) 9 ?
O50 C49 1.57(5) 5 ?
C10 C10 1.72(8) 11_556 ?
C10 C10 1.72(8) 8_645 ?
C10 O12 1.60(8) . ?
C10 O13 1.17(8) . ?
C10 O13 1.81(8) 11_556 ?
C11 C11 1.02(11) 11_556 ?
C11 C11 1.02(11) 8_645 ?
C11 O12 1.61(8) 11_556 ?
C11 O13 1.65(12) 8_645 ?
C11 O13 1.52(10) 11_556 ?
O12 C11 1.61(8) 8_645 ?
O12 O13 1.53(9) 11_556 ?
O12 O13 1.70(10) . ?
O13 C10 1.81(8) 8_645 ?
O13 C11 1.65(12) 11_556 ?
O13 C11 1.52(10) 8_645 ?
O13 O12 1.53(9) 8_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C4 117.0(6) . . ?
C7 N2 C5 117.2(5) . . ?
C14 N3 C15 118.1(5) . . ?
C18 N4 C16 116.3(5) . . ?
C2 C1 H1 118.6 10_646 . ?
C2 C1 H1 118.6 . . ?
C2 C1 C2 122.8(7) . 10_646 ?
C1 C2 C1 117.2(7) . 7_665 ?
C1 C2 C3 120.8(6) . . ?
C1 C2 C3 122.0(6) 7_665 . ?
N1 C3 C2 123.5(6) . . ?
N1 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 C5 110.7(5) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C6B C4 N1 119.0(13) . . ?
C6B C4 C5 99.2(13) . . ?
N2 C5 C4 110.5(6) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 C6 112.0(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 105.1(7) . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6B H6BA 109.5 . . ?
C4 C6B H6BB 109.5 . . ?
C4 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N2 C7 H7 118.9 . . ?
N2 C7 C8 122.2(6) . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 120.7(5) . . ?
C13 C8 C7 120.3(5) . . ?
C13 C8 C9 119.0(5) . . ?
C8 C9 H9 119.8 . . ?
C0AA C9 C8 120.4(5) . . ?
C0AA C9 H9 119.8 . . ?
C9 C0AA C1AA 121.2(5) . . ?
C9 C0AA C18 118.7(5) . 10_646 ?
C1AA C0AA C18 120.2(5) . 10_646 ?
C0AA C1AA H1AA 120.4 . . ?
C0AA C1AA C12 119.1(5) . . ?
C12 C1AA H1AA 120.4 . . ?
C1AA C12 C13 118.7(5) . . ?
C1AA C12 C14 119.0(5) . . ?
C13 C12 C14 122.2(5) . . ?
C8 C13 C12 121.6(5) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N3 C14 C12 123.5(6) . . ?
N3 C14 H14 118.3 . . ?
C12 C14 H14 118.3 . . ?
N3 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
N3 C15 C16 110.5(5) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17B C15 N3 116(3) . . ?
C17B C15 C16 125(3) . . ?
N4 C16 C15 110.7(5) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 C17 109.4(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 111.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N4 C18 C0AA 124.3(5) . 7_665 ?
N4 C18 H18 117.8 . . ?
C0AA C18 H18 117.8 7_665 . ?
C21 N5 C22 118.2(5) . . ?
C25 N6 C23 117.9(5) . . ?
C32 N7 C33 118.1(6) . . ?
C36 N8 C34 117.1(6) . . ?
C20 C19 H19 119.7 12_664 . ?
C20 C19 H19 119.7 . . ?
C20 C19 C20 120.6(6) . 12_664 ?
C19 C20 C19 119.4(6) . 6_566 ?
C19 C20 C21 119.9(5) . . ?
C19 C20 C21 120.7(5) 6_566 . ?
N5 C21 C20 122.6(6) . . ?
N5 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N5 C22 H22A 109.9 . . ?
N5 C22 H22B 109.9 . . ?
N5 C22 C23 109.1(5) . . ?
N5 C22 C24 109.8(5) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C23 C22 C24 109.1(5) . . ?
N6 C23 C22 110.3(5) . . ?
N6 C23 H23A 109.6 . . ?
N6 C23 H23B 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C24B C23 N6 132(2) . . ?
C24B C23 C22 89(2) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N6 C25 H25 119.1 . . ?
N6 C25 C26 121.8(6) . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 C31 119.3(6) . . ?
C31 C26 C25 119.9(6) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C36 122.2(6) . 6_566 ?
C29 C28 C27 118.1(6) . . ?
C29 C28 C36 119.8(6) . 6_566 ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(6) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 118.4(6) . . ?
C29 C30 C32 122.6(6) . . ?
C31 C30 C32 119.0(6) . . ?
C26 C31 C30 121.4(6) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N7 C32 C30 124.0(6) . . ?
N7 C32 H32 118.0 . . ?
C30 C32 H32 118.0 . . ?
N7 C33 H33A 109.8 . . ?
N7 C33 H33B 109.8 . . ?
N7 C33 C34 109.6(6) . . ?
N7 C33 C35 108.4(6) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C34 C33 C35 107.5(6) . . ?
N8 C34 C33 113.0(5) . . ?
N8 C34 H34A 109.0 . . ?
N8 C34 H34B 109.0 . . ?
N8 C34 C35B 103.2(16) . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35B C34 C33 100.5(15) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N8 C36 C28 123.7(6) . 12_664 ?
N8 C36 H36 118.1 . . ?
C28 C36 H36 118.1 12_664 . ?
C40 O1 C37 109.9(8) . . ?
C39 O2 C38 109.5(8) . . ?
O1 C37 H37A 109.7 . . ?
O1 C37 H37B 109.7 . . ?
O1 C37 C38 109.8(8) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
O2 C38 C37 111.3(8) . . ?
O2 C38 H38A 109.4 . . ?
O2 C38 H38B 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
O2 C39 H39A 109.4 . . ?
O2 C39 H39B 109.4 . . ?
O2 C39 C40 111.2(8) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
O1 C40 C39 110.9(9) . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
O3 O3 O3 59.994(8) 7_665 10_646 ?
O3 O3 C41 84(5) 10_646 . ?
O3 O3 C41 58(4) 7_665 7_665 ?
O3 O3 C41 108(4) 10_646 7_665 ?
O3 O3 C41 45(3) 7_665 10_646 ?
O3 O3 C41 128(3) 7_665 . ?
O3 O3 C41 30(2) 10_646 10_646 ?
C41 O3 C41 109.5(17) . 7_665 ?
C41 O3 C41 84.6(17) . 10_646 ?
C41 O3 C41 79.5(9) 10_646 7_665 ?
O4 O4 O4 60.001(7) 7_665 10_646 ?
O4 O4 C41 109.8(7) 10_646 7_665 ?
O4 O4 C41 93.4(17) 7_665 7_665 ?
O4 O4 C42 99(2) 10_646 7_665 ?
O4 O4 C42 50(2) 7_665 7_665 ?
O4 O4 C42 125.9(18) 7_665 . ?
O4 O4 C42 85(3) 10_646 . ?
C42 O4 C41 59.4(13) . 7_665 ?
C42 O4 C41 49.8(10) 7_665 7_665 ?
C42 O4 C42 106.0(19) . 7_665 ?
O3 C41 O3 21.6(12) . 7_665 ?
O3 C41 O3 38.5(14) . 10_646 ?
O3 C41 O3 26.4(8) 7_665 10_646 ?
O3 C41 C42 84.8(17) . . ?
O3 C41 C42 105.6(13) . 10_646 ?
O3 C41 C42 84.3(13) 7_665 10_646 ?
C42 C41 O3 109.2(15) . 10_646 ?
C42 C41 O3 73.5(12) 10_646 10_646 ?
C42 C41 O3 84.1(14) . 7_665 ?
C42 C41 O4 57.9(13) . 10_646 ?
C42 C41 O4 41.9(12) 10_646 10_646 ?
C42 C41 C42 97.0(15) . 10_646 ?
O4 C42 O4 45.4(17) . 10_646 ?
O4 C42 C41 110.0(15) . . ?
O4 C42 C41 78.7(16) . 7_665 ?
C41 C42 O4 72.3(12) . 10_646 ?
C41 C42 O4 100.1(14) 7_665 10_646 ?
C41 C42 C41 85.4(14) . 7_665 ?
O44 O43 O44 120(3) . 6_566 ?
O44 O43 C45 96(3) . . ?
O44 O43 C46 72(3) . . ?
C45 O43 O44 53.8(14) . 6_566 ?
C46 O43 O44 82(2) . 6_566 ?
C46 O43 C45 121(2) . . ?
O43 O44 O43 119(3) . 12_664 ?
O43 O44 C45 90.8(17) 12_664 . ?
O43 O44 C45 105(3) . 12_664 ?
O43 O44 C45 50(2) . . ?
O43 O44 C46 62(2) . . ?
C45 O44 O43 55.1(15) 12_664 12_664 ?
C45 O44 C45 55.0(18) 12_664 . ?
C46 O44 O43 79(2) . 12_664 ?
C46 O44 C45 118.6(18) . 12_664 ?
C46 O44 C45 92.2(19) . . ?
O43 C45 O44 34.4(13) . . ?
O43 C45 C45 113.6(12) . 6_566 ?
O43 C45 C45 81.8(18) . 12_664 ?
O44 C45 O43 71.1(17) 6_566 . ?
O44 C45 O44 92(2) 6_566 . ?
O44 C45 C45 113.7(13) 6_566 12_664 ?
O44 C45 C45 77.4(17) 6_566 6_566 ?
C45 C45 O44 92.8(11) 6_566 . ?
C45 C45 O44 47.6(13) 12_664 . ?
C45 C45 C45 60.001(4) 12_664 6_566 ?
O43 C46 O44 46.1(15) . . ?
C46 C46 O43 124.3(16) 12_664 . ?
C46 C46 O43 102(3) 6_566 . ?
C46 C46 O44 97(3) 12_664 . ?
C46 C46 O44 122.7(13) 6_566 . ?
C46 C46 C46 59.998(6) 6_566 12_664 ?
C48 O47 C48 92(4) 9 5 ?
C48 O47 C48 92(4) . 5 ?
C48 O47 C48 92(4) . 9 ?
O47 C48 C49 84(4) . 5 ?
C49 C48 O47 98(5) . . ?
C49 C48 C49 80(5) . 5 ?
C48 C49 C48 85(5) . 9 ?
C48 C49 O50 106(5) . . ?
O50 C49 C48 91(3) . 9 ?
C49 O50 C49 83(3) 9 . ?
C49 O50 C49 83(3) 5 . ?
C49 O50 C49 83(3) 9 5 ?
C10 C10 C10 59.999(7) 11_556 8_645 ?
C10 C10 O13 39(3) 11_556 11_556 ?
C10 C10 O13 83(3) 8_645 11_556 ?
O12 C10 C10 127(3) . 8_645 ?
O12 C10 C10 90(4) . 11_556 ?
O12 C10 O13 53(3) . 11_556 ?
O13 C10 C10 107(4) . 11_556 ?
O13 C10 C10 75(5) . 8_645 ?
O13 C10 O12 74(5) . . ?
O13 C10 O13 86(6) . 11_556 ?
C11 C11 C11 60.01(3) 8_645 11_556 ?
C11 C11 O12 140(5) 8_645 11_556 ?
C11 C11 O12 120(10) 11_556 11_556 ?
C11 C11 O13 64(9) 11_556 8_645 ?
C11 C11 O13 114(6) 11_556 11_556 ?
C11 C11 O13 105(8) 8_645 8_645 ?
C11 C11 O13 78(10) 8_645 11_556 ?
O12 C11 O13 56(4) 11_556 8_645 ?
O13 C11 O12 66(4) 11_556 11_556 ?
O13 C11 O13 82(5) 11_556 8_645 ?
C10 O12 C11 87(4) . 8_645 ?
C10 O12 O13 41(3) . . ?
C11 O12 O13 55(5) 8_645 . ?
O13 O12 C10 71(4) 11_556 . ?
O13 O12 C11 63(5) 11_556 8_645 ?
O13 O12 O13 80(6) 11_556 . ?
C10 O13 C10 66(5) . 8_645 ?
C10 O13 C11 124(7) . 11_556 ?
C10 O13 C11 110(7) . 8_645 ?
C10 O13 O12 121(7) . 8_645 ?
C10 O13 O12 65(5) . . ?
C11 O13 C10 79(4) 11_556 8_645 ?
C11 O13 C10 104(5) 8_645 8_645 ?
C11 O13 C11 37(5) 8_645 11_556 ?
C11 O13 O12 60(4) 8_645 . ?
C11 O13 O12 98(6) 8_645 8_645 ?
C11 O13 O12 96(5) 11_556 . ?
O12 O13 C10 116(5) . 8_645 ?
O12 O13 C10 57(3) 8_645 8_645 ?
O12 O13 C11 61(4) 8_645 11_556 ?
O12 O13 O12 155(6) 8_645 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 N2 67.4(7) . . . . ?
N1 C4 C5 C6 -171.5(7) . . . . ?
N2 C7 C8 C9 5.5(9) . . . . ?
N2 C7 C8 C13 -172.4(6) . . . . ?
N3 C15 C16 N4 66.1(7) . . . . ?
N3 C15 C16 C17 -171.8(5) . . . . ?
C1 C2 C3 N1 -175.4(6) . . . . ?
C1 C2 C3 N1 3.7(9) 7_665 . . . ?
C2 C1 C2 C1 -1.1(12) 10_646 . . 7_665 ?
C2 C1 C2 C3 178.0(4) 10_646 . . . ?
C3 N1 C4 C5 -132.0(6) . . . . ?
C3 N1 C4 C6B 114.1(15) . . . . ?
C4 N1 C3 C2 -179.9(5) . . . . ?
C5 N2 C7 C8 -178.4(5) . . . . ?
C6B C4 C5 N2 -166.7(13) . . . . ?
C7 N2 C5 C4 -132.9(6) . . . . ?
C7 N2 C5 C6 110.2(8) . . . . ?
C7 C8 C9 C0AA -178.8(5) . . . . ?
C7 C8 C13 C12 178.5(5) . . . . ?
C8 C9 C0AA C1AA 0.5(9) . . . . ?
C8 C9 C0AA C18 -179.4(5) . . . 10_646 ?
C9 C8 C13 C12 0.6(9) . . . . ?
C9 C0AA C1AA C12 0.2(9) . . . . ?
C0AA C1AA C12 C13 -0.5(8) . . . . ?
C0AA C1AA C12 C14 -179.7(5) . . . . ?
C1AA C12 C13 C8 0.1(9) . . . . ?
C1AA C12 C14 N3 178.3(5) . . . . ?
C13 C8 C9 C0AA -0.9(8) . . . . ?
C13 C12 C14 N3 -0.9(9) . . . . ?
C14 N3 C15 C16 -121.9(6) . . . . ?
C14 N3 C15 C17B 89(3) . . . . ?
C14 C12 C13 C8 179.3(5) . . . . ?
C15 N3 C14 C12 -178.1(5) . . . . ?
C16 N4 C18 C0AA -176.8(5) . . . 7_665 ?
C17B C15 C16 N4 -148(3) . . . . ?
C18 N4 C16 C15 -129.8(6) . . . . ?
C18 N4 C16 C17 106.8(6) . . . . ?
C18 C0AA C1AA C12 -179.8(5) 10_646 . . . ?
N5 C22 C23 N6 65.6(6) . . . . ?
N5 C22 C23 C24B -159(2) . . . . ?
N6 C25 C26 C27 -177.9(7) . . . . ?
N6 C25 C26 C31 3.7(10) . . . . ?
N7 C33 C34 N8 64.3(7) . . . . ?
N7 C33 C34 C35B 173.6(16) . . . . ?
C19 C20 C21 N5 -6.3(8) 6_566 . . . ?
C19 C20 C21 N5 170.9(5) . . . . ?
C20 C19 C20 C19 -1.7(10) 12_664 . . 6_566 ?
C20 C19 C20 C21 -179.0(4) 12_664 . . . ?
C21 N5 C22 C23 -121.5(6) . . . . ?
C21 N5 C22 C24 119.0(7) . . . . ?
C22 N5 C21 C20 180.0(5) . . . . ?
C23 N6 C25 C26 -177.8(6) . . . . ?
C24 C22 C23 N6 -174.4(6) . . . . ?
C25 N6 C23 C22 -129.4(6) . . . . ?
C25 N6 C23 C24B 123(3) . . . . ?
C25 C26 C27 C28 179.9(6) . . . . ?
C25 C26 C31 C30 180.0(6) . . . . ?
C26 C27 C28 C29 0.9(10) . . . . ?
C26 C27 C28 C36 -178.9(7) . . . 6_566 ?
C27 C26 C31 C30 1.6(11) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C28 C29 C30 C31 -0.2(11) . . . . ?
C28 C29 C30 C32 178.7(7) . . . . ?
C29 C30 C31 C26 -0.7(11) . . . . ?
C29 C30 C32 N7 2.6(12) . . . . ?
C31 C26 C27 C28 -1.7(11) . . . . ?
C31 C30 C32 N7 -178.4(7) . . . . ?
C32 N7 C33 C34 -126.1(7) . . . . ?
C32 N7 C33 C35 116.8(7) . . . . ?
C32 C30 C31 C26 -179.6(6) . . . . ?
C33 N7 C32 C30 -177.6(6) . . . . ?
C34 N8 C36 C28 -178.4(6) . . . 12_664 ?
C35 C33 C34 N8 -178.1(6) . . . . ?
C36 N8 C34 C33 -123.4(7) . . . . ?
C36 N8 C34 C35B 128.9(16) . . . . ?
C36 C28 C29 C30 179.9(7) 6_566 . . . ?
O1 C37 C38 O2 58.0(10) . . . . ?
O2 C39 C40 O1 -57.8(12) . . . . ?
C37 O1 C40 C39 57.6(10) . . . . ?
C38 O2 C39 C40 56.1(11) . . . . ?
C39 O2 C38 C37 -57.3(9) . . . . ?
C40 O1 C37 C38 -58.1(10) . . . . ?
O3 O3 C41 O3 -43(3) 10_646 . . 7_665 ?
O3 O3 C41 O3 43(3) 7_665 . . 10_646 ?
O3 O3 C41 C42 9(7) 7_665 . . 10_646 ?
O3 O3 C41 C42 -34(3) 10_646 . . 10_646 ?
O3 O3 C41 C42 -130(3) 10_646 . . . ?
O3 O3 C41 C42 -87(6) 7_665 . . . ?
O3 C41 C42 C41 -3.2(13) 7_665 . . 7_665 ?
O3 C41 C42 C41 18.5(12) . . . 7_665 ?
O3 C41 C42 C41 -11.7(16) 10_646 . . 7_665 ?
O4 O4 C42 O4 -47(2) 7_665 . . 10_646 ?
O4 O4 C42 C41 117(2) 10_646 . . 7_665 ?
O4 O4 C42 C41 -11(5) 7_665 . . . ?
O4 O4 C42 C41 36(3) 10_646 . . . ?
O4 O4 C42 C41 70(4) 7_665 . . 7_665 ?
O4 C41 C42 O4 -26(2) 10_646 . . . ?
O4 C41 C42 C41 -102.1(13) 10_646 . . 7_665 ?
C41 O3 C41 O3 64(5) 7_665 . . 7_665 ?
C41 O3 C41 O3 107(2) 7_665 . . 10_646 ?
C41 O3 C41 O3 30(2) 10_646 . . 10_646 ?
C41 O3 C41 O3 -13(5) 10_646 . . 7_665 ?
C41 O3 C41 C42 -100.0(10) 10_646 . . . ?
C41 O3 C41 C42 -4.1(16) 10_646 . . 10_646 ?
C41 O3 C41 C42 72.8(16) 7_665 . . 10_646 ?
C41 O3 C41 C42 -23.1(15) 7_665 . . . ?
C41 O4 C42 O4 -117(2) 7_665 . . 10_646 ?
C41 O4 C42 C41 -80.8(16) 7_665 . . . ?
C42 O4 C42 O4 -98.2(15) 7_665 . . 10_646 ?
C42 O4 C42 C41 -62.4(17) 7_665 . . . ?
C42 O4 C42 C41 18.4(12) 7_665 . . 7_665 ?
C42 C41 C42 O4 -10(2) 10_646 . . . ?
C42 C41 C42 O4 15.5(12) 10_646 . . 10_646 ?
C42 C41 C42 C41 -86.6(12) 10_646 . . 7_665 ?
O43 O44 C46 O43 132(3) 12_664 . . . ?
O43 O44 C46 C46 -132(4) . . . 12_664 ?
O43 O44 C46 C46 -1(3) 12_664 . . 12_664 ?
O43 O44 C46 C46 -74(6) . . . 6_566 ?
O43 O44 C46 C46 58(5) 12_664 . . 6_566 ?
O44 O43 O44 O43 12(6) 6_566 . . 12_664 ?
O44 O43 O44 C45 -51(3) 6_566 . . . ?
O44 O43 O44 C45 -45(4) 6_566 . . 12_664 ?
O44 O43 O44 C46 69(3) 6_566 . . . ?
O44 O43 C45 O44 123(3) 6_566 . . . ?
O44 O43 C45 O44 -123(3) . . . 6_566 ?
O44 O43 C45 C45 -5(2) . . . 12_664 ?
O44 O43 C45 C45 -57(3) . . . 6_566 ?
O44 O43 C45 C45 118.5(17) 6_566 . . 12_664 ?
O44 O43 C45 C45 66(2) 6_566 . . 6_566 ?
O44 O43 C46 O44 -125(3) 6_566 . . . ?
O44 O43 C46 C46 -63(5) 6_566 . . 12_664 ?
O44 O43 C46 C46 -1(3) 6_566 . . 6_566 ?
O44 O43 C46 C46 63(6) . . . 12_664 ?
O44 O43 C46 C46 124(4) . . . 6_566 ?
C45 O43 O44 O43 63(4) . . . 12_664 ?
C45 O43 O44 C45 6(2) . . . 12_664 ?
C45 O43 O44 C46 120.6(19) . . . . ?
C45 O43 C46 O44 -86(3) . . . . ?
C45 O43 C46 C46 38(5) . . . 6_566 ?
C45 O43 C46 C46 -23(7) . . . 12_664 ?
C45 O44 C46 O43 92(3) 12_664 . . . ?
C45 O44 C46 O43 41.2(18) . . . . ?
C45 O44 C46 C46 18(6) 12_664 . . 6_566 ?
C45 O44 C46 C46 -40(4) 12_664 . . 12_664 ?
C45 O44 C46 C46 -91(3) . . . 12_664 ?
C45 O44 C46 C46 -33(5) . . . 6_566 ?
C46 O43 O44 O43 -57(3) . . . 12_664 ?
C46 O43 O44 C45 -115(2) . . . 12_664 ?
C46 O43 O44 C45 -120.6(19) . . . . ?
C46 O43 C45 O44 73(3) . . . . ?
C46 O43 C45 O44 -51(3) . . . 6_566 ?
C46 O43 C45 C45 68(3) . . . 12_664 ?
C46 O43 C45 C45 15(4) . . . 6_566 ?
O47 C48 C49 C48 6(4) . . . 9 ?
O47 C48 C49 O50 -83(4) . . . . ?
C48 O47 C48 C49 85(3) 5 . . . ?
C48 O47 C48 C49 6(3) 5 . . 5 ?
C48 O47 C48 C49 -86(2) 9 . . 5 ?
C48 O47 C48 C49 -7(4) 9 . . . ?
C48 C49 O50 C49 85(3) . . . 9 ?
C48 C49 O50 C49 1(4) . . . 5 ?
C48 C49 O50 C49 -84(2) 9 . . 5 ?
C48 C49 O50 C49 -1(3) 9 . . 9 ?
C49 C48 C49 C48 89(3) 5 . . 9 ?
C49 C48 C49 O50 -1(4) 5 . . . ?
C10 C10 O12 C11 -21(7) 8_645 . . 8_645 ?
C10 C10 O12 C11 -73(5) 11_556 . . 8_645 ?
C10 C10 O12 O13 -56(6) 8_645 . . . ?
C10 C10 O12 O13 41(7) 8_645 . . 11_556 ?
C10 C10 O12 O13 -10(4) 11_556 . . 11_556 ?
C10 C10 O12 O13 -108(4) 11_556 . . . ?
C10 C10 O13 C10 -51(2) 11_556 . . 8_645 ?
C10 C10 O13 C11 6(8) 11_556 . . 11_556 ?
C10 C10 O13 C11 45(7) 11_556 . . 8_645 ?
C10 C10 O13 C11 97(6) 8_645 . . 8_645 ?
C10 C10 O13 C11 57(6) 8_645 . . 11_556 ?
C10 C10 O13 O12 -67(8) 11_556 . . 8_645 ?
C10 C10 O13 O12 85(5) 11_556 . . . ?
C10 C10 O13 O12 -16(7) 8_645 . . 8_645 ?
C10 C10 O13 O12 136(4) 8_645 . . . ?
C10 O12 O13 C10 44(5) . . . 8_645 ?
C10 O12 O13 C11 125(7) . . . 11_556 ?
C10 O12 O13 C11 136(7) . . . 8_645 ?
C10 O12 O13 O12 110(16) . . . 8_645 ?
C11 O12 O13 C10 -91(6) 8_645 . . 8_645 ?
C11 O12 O13 C10 -136(7) 8_645 . . . ?
C11 O12 O13 C11 -10(7) 8_645 . . 11_556 ?
C11 O12 O13 O12 -26(15) 8_645 . . 8_645 ?
O12 C10 O13 C10 -136(4) . . . 8_645 ?
O12 C10 O13 C11 -40(5) . . . 8_645 ?
O12 C10 O13 C11 -79(6) . . . 11_556 ?
O12 C10 O13 O12 -153(7) . . . 8_645 ?
O13 C10 O12 C11 35(6) . . . 8_645 ?
O13 C10 O12 C11 -63(6) 11_556 . . 8_645 ?
O13 C10 O12 O13 -98(7) 11_556 . . . ?
O13 C10 O12 O13 98(7) . . . 11_556 ?
O13 C10 O13 C10 -84(3) 11_556 . . 8_645 ?
O13 C10 O13 C11 -27(6) 11_556 . . 11_556 ?
O13 C10 O13 C11 12(5) 11_556 . . 8_645 ?
O13 C10 O13 O12 52(3) 11_556 . . . ?
O13 C10 O13 O12 -100(6) 11_556 . . 8_645 ?
O13 O12 O13 C10 -72(6) 11_556 . . . ?
O13 O12 O13 C10 -27(7) 11_556 . . 8_645 ?
O13 O12 O13 C11 54(6) 11_556 . . 11_556 ?
O13 O12 O13 C11 64(6) 11_556 . . 8_645 ?
O13 O12 O13 O12 38(18) 11_556 . . 8_645 ?

_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_CC3-R_CC13-R_2-propanol
_database_code_depnum_ccdc_archive 'CCDC 1520509'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2015-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H84 N12, C60 H72 N12, 6(C3 H8 O),  C1 H2 Cl2, 4(H2 O)'
_chemical_formula_sum            'C151 H214 Cl2 N24 O10'
_chemical_formula_weight         2596.35
_chemical_absolute_configuration CC3-R
_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'
Cl Cl 0.1484 0.1585 '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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   17.5938(7)
_cell_length_b                   17.5938(7)
_cell_length_c                   32.2344(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8641.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.762
_cell_measurement_theta_min      2.315
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1156 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.6807.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37680
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        23.150
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         1.336
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                6186
_reflns_number_total             7633
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 2413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.84(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      1.078
_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)+(0.1820P)²+4.0227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2709
_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, All O(H) groups
2. Shared sites
{C61, Cl3}
3. Restrained distances
 Cl2-C61 = Cl3-Cl1
 1.74 with sigma of 0.02
 O4-C50 = O1_$8-C47_$8 = O9_$8-C53_$8 = O3_$7-C56_$7 = O2-C59
 1.43 with sigma of 0.02
 C51-C50 = C59-C58 = C60-C59 = C53_$8-C52_$8 = C54_$8-C53_$8 = C57_$7-C56_$7 =
 C56_$7-C55_$7 = C49_$8-C47_$8 = C48_$8-C47_$8
 1.54 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C61) = Uiso(Cl3)
Uiso(C59) = Uiso(O2) = Uiso(C58) = Uiso(C60)
5. Rigid body (RIGU) restrains
 N6, C13, C14, C15, C10, C12, C11, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H13A)=Sof(H13B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
 Fixed Sof: O9(0.5) H9A(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C53(0.5)
 H53(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) O2(0.16667) C58(0.16667)
 C59(0.16667) C60(0.16667) Cl1(0.16667) Cl2(0.33333) C61(0.33333) Cl3(0.16666)
 O3(0.5) H3A(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) H56(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) O1(0.5) H1A(0.5) C47(0.5) H47(0.5)
 C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 O4(0.33333) C50(0.66667) C51(0.33333) O6(0.33333) O5(0.33333) O7(0.33333)
 O11(0.08333) O10(0.25)
7.a Ternary CH refined with riding coordinates:
 C26(H26), C31(H31), C41(H41), C46(H46), C53(H53), C56(H56), C47(H47)
7.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C10(H10A,H10B),
 C13(H13A,H13B), C16(H16A,H16B)
7.c Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C49(H49A,H49B,
 H49C)
7.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C32(H32), C34(H34), C36(H36), C38(H38), C39(H39),
 C40(H40), C1(H1), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C20(H20), C21(H21)
7.e Tetrahedral OH refined with riding coordinates:
 O9(H9A)
7.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C52(H52A,H52B,H52C), C48(H48A,
 H48B,H48C)
7.g Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.6183(4) 0.7232(4) 0.7236(2) 0.0514(16) Uani 1 1 d . . . . .
N2 N 0.6436(3) 0.8960(4) 0.71307(19) 0.0470(14) Uani 1 1 d . . . . .
N3 N 0.5179(4) 0.4986(4) 0.5571(2) 0.0487(15) Uani 1 1 d . . . . .
N4 N 0.4457(3) 0.5362(3) 0.48578(19) 0.0439(13) Uani 1 1 d . . . . .
C23 C 0.4217(4) 0.7289(4) 0.4922(2) 0.0410(15) Uani 1 1 d . . . . .
H23 H 0.4824 0.7717 0.4919 0.049 Uiso 1 1 calc R . . . .
C24 C 0.3967(4) 0.6404(4) 0.4924(2) 0.0387(14) Uani 1 1 d . . . . .
C25 C 0.4636(4) 0.6152(4) 0.4903(2) 0.0438(15) Uani 1 1 d . . . . .
H25 H 0.5235 0.6598 0.4924 0.053 Uiso 1 1 calc R . . . .
C26 C 0.5189(4) 0.5195(4) 0.4827(3) 0.0465(16) Uani 1 1 d . . . . .
H26 H 0.5754 0.5759 0.4862 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5170(6) 0.4815(7) 0.4400(3) 0.072(3) Uani 1 1 d . . . . .
H27A H 0.4601 0.4270 0.4358 0.087 Uiso 1 1 calc R . . . .
H27B H 0.5230 0.5241 0.4183 0.087 Uiso 1 1 calc R . . . .
C28 C 0.5903(7) 0.4621(8) 0.4361(4) 0.095(3) Uani 1 1 d . . . . .
H28A H 0.5879 0.4362 0.4086 0.114 Uiso 1 1 calc R . . . .
H28B H 0.6473 0.5172 0.4386 0.114 Uiso 1 1 calc R . . . .
C29 C 0.5832(7) 0.4014(8) 0.4684(5) 0.107(5) Uani 1 1 d . . . . .
H29A H 0.6323 0.3895 0.4655 0.128 Uiso 1 1 calc R . . . .
H29B H 0.5278 0.3452 0.4645 0.128 Uiso 1 1 calc R . . . .
C30 C 0.5848(6) 0.4353(6) 0.5125(4) 0.078(3) Uani 1 1 d . . . . .
H30A H 0.5770 0.3902 0.5331 0.094 Uiso 1 1 calc R . . . .
H30B H 0.6421 0.4887 0.5178 0.094 Uiso 1 1 calc R . . . .
C31 C 0.5104(4) 0.4565(5) 0.5169(3) 0.0504(18) Uani 1 1 d . . . . .
H31 H 0.4523 0.4013 0.5147 0.060 Uiso 1 1 calc R . . . .
C32 C 0.4527(5) 0.4635(4) 0.5808(2) 0.0489(18) Uani 1 1 d . . . . .
H32 H 0.4014 0.4120 0.5717 0.059 Uiso 1 1 calc R . . . .
C33 C 0.4529(4) 0.4991(4) 0.6220(2) 0.0474(17) Uani 1 1 d . . . . .
C34 C 0.5247(4) 0.5799(5) 0.6353(3) 0.0498(18) Uani 1 1 d . . . . .
H34 H 0.5717 0.6133 0.6167 0.060 Uiso 1 1 calc R . . . .
C35 C 0.5275(4) 0.6103(5) 0.6744(2) 0.0514(18) Uani 1 1 d . . . . .
C36 C 0.4574(4) 0.5636(5) 0.7024(3) 0.0542(18) Uani 1 1 d . . . . .
H36 H 0.4588 0.5856 0.7295 0.065 Uiso 1 1 calc R . . . .
C37 C 0.3855(4) 0.4837(5) 0.6892(3) 0.0535(19) Uani 1 1 d . . . . .
C38 C 0.3835(4) 0.4524(4) 0.6496(2) 0.0484(17) Uani 1 1 d . . . . .
H38 H 0.3343 0.3984 0.6411 0.058 Uiso 1 1 calc R . . . .
C39 C 0.3158(5) 0.4335(5) 0.7200(2) 0.0511(18) Uani 1 1 d . . . . .
H39 H 0.3184 0.4599 0.7460 0.061 Uiso 1 1 calc R . . . .
C40 C 0.6060(4) 0.6924(5) 0.6865(2) 0.0477(16) Uani 1 1 d . . . . .
H40 H 0.6495 0.7241 0.6661 0.057 Uiso 1 1 calc R . . . .
C41 C 0.7016(4) 0.8016(4) 0.7324(2) 0.0443(16) Uani 1 1 d . . . . .
H41 H 0.7381 0.8201 0.7066 0.053 Uiso 1 1 calc R . . . .
C42 C 0.7492(5) 0.7801(5) 0.7660(3) 0.0541(19) Uani 1 1 d . . . . .
H42A H 0.7102 0.7551 0.7904 0.065 Uiso 1 1 calc R . . . .
H42B H 0.7624 0.7352 0.7553 0.065 Uiso 1 1 calc R . . . .
C43 C 0.8332(5) 0.8598(5) 0.7793(3) 0.061(2) Uani 1 1 d . . . . .
H43A H 0.8757 0.8794 0.7560 0.074 Uiso 1 1 calc R . . . .
H43B H 0.8588 0.8439 0.8028 0.074 Uiso 1 1 calc R . . . .
C44 C 0.8188(5) 0.9340(5) 0.7921(3) 0.069(2) Uani 1 1 d . . . . .
H44A H 0.8762 0.9868 0.7981 0.083 Uiso 1 1 calc R . . . .
H44B H 0.7833 0.9176 0.8178 0.083 Uiso 1 1 calc R . . . .
C45 C 0.7716(5) 0.9556(5) 0.7580(3) 0.058(2) Uani 1 1 d . . . . .
H45A H 0.7604 1.0024 0.7679 0.070 Uiso 1 1 calc R . . . .
H45B H 0.8098 0.9779 0.7332 0.070 Uiso 1 1 calc R . . . .
C46 C 0.6859(4) 0.8760(5) 0.7462(2) 0.0480(17) Uani 1 1 d . . . . .
H46 H 0.6464 0.8560 0.7710 0.058 Uiso 1 1 calc R . . . .
N5 N 0.7679(6) 0.7103(6) 0.6145(3) 0.093(3) Uani 1 1 d . U . . .
N6 N 0.9211(7) 0.6915(7) 0.6063(3) 0.083(2) Uani 1 1 d . U . . .
N7 N 0.6442(4) 0.8161(6) 0.4501(3) 0.074(2) Uani 1 1 d . . . . .
N8 N 0.7587(4) 0.8852(4) 0.3798(2) 0.0589(17) Uani 1 1 d . . . . .
C1 C 0.7729(5) 1.0123(9) 0.6161(3) 0.083(3) Uani 1 1 d . . . . .
H1 H 0.7893 1.0072 0.6435 0.100 Uiso 1 1 calc R . . . .
C2 C 0.7505(5) 0.9386(7) 0.5855(3) 0.078(3) Uani 1 1 d . . . . .
C3 C 0.7224(5) 0.9415(7) 0.5462(3) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.7181 0.9910 0.5380 0.086 Uiso 1 1 calc R . . . .
C4 C 0.7001(5) 0.8738(8) 0.5181(3) 0.081(3) Uani 1 1 d . . . . .
C5 C 0.7060(5) 0.7996(7) 0.5303(3) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.6905 0.7525 0.5114 0.092 Uiso 1 1 calc R . . . .
C6 C 0.7348(5) 0.7965(7) 0.5700(3) 0.081(3) Uani 1 1 d . . . . .
C7 C 0.7561(5) 0.8661(8) 0.5977(3) 0.084(3) Uani 1 1 d . . . . .
H7 H 0.7746 0.8633 0.6251 0.101 Uiso 1 1 calc R . . . .
C8 C 0.6694(5) 0.8794(8) 0.4759(3) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.6684 0.9310 0.4680 0.090 Uiso 1 1 calc R . . . .
C9 C 0.7397(6) 0.7175(8) 0.5809(4) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.7205 0.6711 0.5613 0.105 Uiso 1 1 calc R . . . .
C10 C 0.7664(9) 0.6282(9) 0.6229(5) 0.110(3) Uani 1 1 d . U . . .
H10A H 0.7518 0.5930 0.5971 0.132 Uiso 0.525(16) 1 calc R . . A 1
H10B H 0.7207 0.5939 0.6438 0.132 Uiso 0.525(16) 1 calc R . . A 1
C13 C 0.8543(9) 0.6465(8) 0.6387(4) 0.104(3) Uani 1 1 d . U . . .
H13A H 0.8702 0.6838 0.6638 0.125 Uiso 0.475(16) 1 calc R . . A 2
H13B H 0.8516 0.5907 0.6463 0.125 Uiso 0.475(16) 1 calc R . . A 2
C16 C 0.6162(5) 0.8297(7) 0.4098(3) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.6271 0.8905 0.4079 0.088 Uiso 1 1 calc R . . . .
H16B H 0.5524 0.7890 0.4064 0.088 Uiso 1 1 calc R . . . .
C17 C 0.6666(5) 0.8136(5) 0.3751(3) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.6491(6) 0.7203(6) 0.3778(4) 0.087(3) Uani 1 1 d . . . . .
H18A H 0.6611 0.7086 0.4060 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.6871 0.7124 0.3582 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.5875 0.6795 0.3709 0.130 Uiso 1 1 calc GR . . . .
C19 C 0.6360(6) 0.8308(6) 0.3336(3) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.6635 0.8162 0.3109 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.6527 0.8928 0.3318 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.5720 0.7943 0.3315 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.8183(5) 0.8673(5) 0.3868(2) 0.0523(18) Uani 1 1 d . . . . .
H20 H 0.8030 0.8078 0.3904 0.063 Uiso 1 1 calc R . . . .
C21 C 0.9373(4) 1.0254(4) 0.3895(2) 0.0445(16) Uani 1 1 d . . . . .
H21 H 0.8940 1.0427 0.3893 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9111(4) 0.9363(4) 0.3896(2) 0.0456(16) Uani 1 1 d . . . . .
C14 C 0.8534(11) 0.6746(11) 0.6788(6) 0.069(4) Uani 0.525(16) 1 d . U . A 1
H14A H 0.8457 0.7260 0.6780 0.104 Uiso 0.525(16) 1 calc GR . . A 1
H14B H 0.9091 0.6902 0.6925 0.104 Uiso 0.525(16) 1 calc GR . . A 1
H14C H 0.8049 0.6273 0.6943 0.104 Uiso 0.525(16) 1 calc GR . . A 1
C15 C 0.8308(11) 0.5429(11) 0.6392(6) 0.073(5) Uani 0.525(16) 1 d . U . A 1
H15A H 0.8789 0.5390 0.6524 0.109 Uiso 0.525(16) 1 calc GR . . A 1
H15B H 0.8232 0.5210 0.6106 0.109 Uiso 0.525(16) 1 calc GR . . A 1
H15C H 0.7765 0.5074 0.6548 0.109 Uiso 0.525(16) 1 calc GR . . A 1
C11 C 0.734(2) 0.596(2) 0.6688(9) 0.117(8) Uani 0.475(16) 1 d . U . A 2
H11A H 0.6721 0.5809 0.6715 0.175 Uiso 0.475(16) 1 calc GR . . A 2
H11B H 0.7696 0.6432 0.6884 0.175 Uiso 0.475(16) 1 calc GR . . A 2
H11C H 0.7388 0.5444 0.6750 0.175 Uiso 0.475(16) 1 calc GR . . A 2
C12 C 0.7581(19) 0.5649(18) 0.5990(9) 0.105(7) Uani 0.475(16) 1 d . U . A 2
H12A H 0.8104 0.5861 0.5815 0.158 Uiso 0.475(16) 1 calc GR . . A 2
H12B H 0.7061 0.5450 0.5814 0.158 Uiso 0.475(16) 1 calc GR . . A 2
H12C H 0.7516 0.5159 0.6161 0.158 Uiso 0.475(16) 1 calc GR . . A 2
O9 O 0.606(3) 0.486(3) 0.7586(14) 0.263(18) Uiso 0.5 1 d D . . B 1
H9A H 0.5898 0.4743 0.7835 0.394 Uiso 0.5 1 calc R . . B 1
C52 C 0.4786(19) 0.368(2) 0.7577(10) 0.133(10) Uiso 0.5 1 d D . . B 1
H52A H 0.4425 0.3922 0.7480 0.200 Uiso 0.5 1 calc GR . . B 1
H52B H 0.4887 0.3777 0.7876 0.200 Uiso 0.5 1 calc GR . . B 1
H52C H 0.4482 0.3046 0.7520 0.200 Uiso 0.5 1 calc GR . . B 1
C53 C 0.5638(19) 0.411(2) 0.7357(12) 0.140(10) Uiso 0.5 1 d D . . B 1
H53 H 0.5577 0.4232 0.7059 0.168 Uiso 0.5 1 calc R . . B 1
C54 C 0.612(3) 0.362(3) 0.7409(18) 0.22(2) Uiso 0.5 1 d D . . B 1
H54A H 0.5826 0.3076 0.7246 0.324 Uiso 0.5 1 calc R . . B 1
H54B H 0.6724 0.3982 0.7312 0.324 Uiso 0.5 1 calc R . . B 1
H54C H 0.6119 0.3475 0.7702 0.324 Uiso 0.5 1 calc R . . B 1
O2 O 1.0000 1.0000 0.6081(8) 0.091(5) Uiso 0.5 3 d DS T P C 1
C58 C 0.901(4) 0.881(4) 0.669(2) 0.091(5) Uiso 0.1667 1 d D . . C 1
C59 C 0.983(4) 0.948(3) 0.6454(10) 0.091(5) Uiso 0.1667 1 d D . . C 1
C60 C 1.0000 1.0000 0.6856(12) 0.091(5) Uiso 0.5 3 d DS T P C 1
Cl1 Cl 0.3333 0.6667 0.6481(10) 0.238(11) Uiso 0.5 3 d DS T P . .
Cl2 Cl 0.4981(7) 0.7450(7) 0.5938(4) 0.111(3) Uiso 0.3333 1 d D . . . .
C61 C 0.3881(13) 0.696(2) 0.6052(9) 0.205(10) Uiso 0.3333 1 d D . . D 3
Cl3 Cl 0.3881(13) 0.696(2) 0.6052(9) 0.205(10) Uiso 0.1667 1 d D . . D 4
O3 O 0.5058(13) 0.3037(13) 0.2864(6) 0.119(5) Uiso 0.5 1 d D . . E 2
H3A H 0.4956 0.3333 0.2693 0.179 Uiso 0.5 1 calc GR . . E 2
C55 C 0.481(3) 0.404(3) 0.3266(17) 0.206(19) Uiso 0.5 1 d D . . E 2
H55A H 0.4710 0.4162 0.3553 0.309 Uiso 0.5 1 calc R . . E 2
H55B H 0.5333 0.4553 0.3155 0.309 Uiso 0.5 1 calc R . . E 2
H55C H 0.4297 0.3932 0.3096 0.309 Uiso 0.5 1 calc R . . E 2
C56 C 0.492(3) 0.323(2) 0.3256(9) 0.149(11) Uiso 0.5 1 d D . . E 2
H56 H 0.5543 0.3522 0.3356 0.179 Uiso 0.5 1 calc R . . E 2
C57 C 0.452(3) 0.252(3) 0.3575(13) 0.174(14) Uiso 0.5 1 d D . . E 2
H57A H 0.4465 0.2771 0.3839 0.261 Uiso 0.5 1 calc R . . E 2
H57B H 0.3933 0.2071 0.3482 0.261 Uiso 0.5 1 calc R . . E 2
H57C H 0.4888 0.2257 0.3615 0.261 Uiso 0.5 1 calc R . . E 2
O1 O 0.2121(9) 0.1007(10) 0.4896(5) 0.094(4) Uiso 0.5 1 d D . . F 1
H1A H 0.1888 0.0488 0.4809 0.141 Uiso 0.5 1 calc GR . . F 1
C47 C 0.3093(13) 0.1430(14) 0.4864(7) 0.106(7) Uiso 0.5 1 d D . . F 1
H47 H 0.3270 0.0983 0.4924 0.127 Uiso 0.5 1 calc R . . F 1
C48 C 0.3595(12) 0.2206(11) 0.5144(6) 0.069(4) Uiso 0.5 1 d D . . F 1
H48A H 0.3275 0.2109 0.5406 0.104 Uiso 0.5 1 calc GR . . F 1
H48B H 0.3664 0.2736 0.5009 0.104 Uiso 0.5 1 calc GR . . F 1
H48C H 0.4175 0.2279 0.5201 0.104 Uiso 0.5 1 calc GR . . F 1
C49 C 0.3387(15) 0.1783(15) 0.4432(7) 0.093(6) Uiso 0.5 1 d D . . F 1
H49A H 0.4027 0.2060 0.4413 0.139 Uiso 0.5 1 calc R . . F 1
H49B H 0.3115 0.1300 0.4231 0.139 Uiso 0.5 1 calc R . . F 1
H49C H 0.3210 0.2218 0.4369 0.139 Uiso 0.5 1 calc R . . F 1
O4 O 0.4077(17) 0.6995(16) 0.3304(8) 0.110(7) Uiso 0.3333 1 d D . . . .
C50 C 0.3653(17) 0.6510(18) 0.3696(8) 0.135(8) Uiso 0.6667 1 d D . . . .
C51 C 0.396(3) 0.592(3) 0.3804(16) 0.130(14) Uiso 0.3333 1 d D . . . .
O6 O 0.0906(19) 0.0755(17) 0.5087(8) 0.105(7) Uiso 0.3333 1 d . . . G 5
O5 O 0.9213(14) 0.9071(15) 0.5073(7) 0.086(6) Uiso 0.3333 1 d . . . H 3
O7 O 0.0302(18) 0.0564(15) 0.5012(8) 0.097(7) Uiso 0.3333 1 d . . . I 4
O11 O 0.6667 0.3333 0.2544(11) 0.051(8) Uiso 0.25 3 d S T P . .
O10 O 0.469(5) 0.526(5) 0.299(2) 0.21(3) Uiso 0.25 1 d . . . J 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 C40 1.285(10) . ?
N1 C41 1.452(9) . ?
N2 C39 1.272(9) 2_665 ?
N2 C46 1.444(9) . ?
N3 C31 1.469(10) . ?
N3 C32 1.252(10) . ?
N4 C25 1.271(8) . ?
N4 C26 1.462(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(9) 2_665 ?
C23 C24 1.391(9) . ?
C24 C23 1.398(9) 3_565 ?
C24 C25 1.453(9) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(12) . ?
C26 C31 1.514(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.495(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.452(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.537(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.537(10) . ?
C31 H31 1.0000 . ?
C32 H32 0.9500 . ?
C32 C33 1.469(11) . ?
C33 C34 1.417(10) . ?
C33 C38 1.398(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(11) . ?
C35 C36 1.414(11) . ?
C35 C40 1.466(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.407(10) . ?
C37 C38 1.383(11) . ?
C37 C39 1.477(11) . ?
C38 H38 0.9500 . ?
C39 N2 1.273(9) 3_565 ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41 1.0000 . ?
C41 C42 1.528(10) . ?
C41 C46 1.533(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.503(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.508(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.537(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.505(10) . ?
C46 H46 1.0000 . ?
N5 C9 1.225(13) . ?
N5 C10 1.457(16) . ?
N6 C1 1.234(15) 2_765 ?
N6 C13 1.473(15) . ?
N7 C8 1.281(13) . ?
N7 C16 1.449(12) . ?
N8 C17 1.481(10) . ?
N8 C20 1.255(10) . ?
C1 N6 1.234(15) 3_675 ?
C1 H1 0.9500 . ?
C1 C2 1.516(16) . ?
C2 C3 1.371(14) . ?
C2 C7 1.384(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(15) . ?
C4 C5 1.416(14) . ?
C4 C8 1.486(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(14) . ?
C6 C7 1.406(17) . ?
C6 C9 1.477(17) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C13 1.501(19) . ?
C10 C11 1.59(3) . ?
C10 C12 1.30(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.39(2) . ?
C13 C15 1.655(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.540(13) . ?
C17 C18 1.513(13) . ?
C17 C19 1.529(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C22 1.472(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(10) . ?
C21 C22 1.383(10) 3_675 ?
C22 C21 1.383(10) 2_765 ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C53 1.36(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.48(2) . ?
C53 H53 1.0000 . ?
C53 C54 1.49(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O2 C59 1.45(3) 3_675 ?
O2 C59 1.45(3) 2_765 ?
O2 C59 1.45(3) . ?
C58 C59 1.52(3) . ?
C59 C59 1.40(7) 3_675 ?
C59 C59 1.40(7) 2_765 ?
C59 C60 1.53(3) . ?
C60 C58 2.01(6) 2_765 ?
C60 C58 2.01(6) 3_675 ?
C60 C59 1.53(3) 2_765 ?
C60 C59 1.53(3) 3_675 ?
Cl1 C61 1.62(2) . ?
Cl1 C61 1.62(2) 3_565 ?
Cl1 C61 1.62(2) 2_665 ?
Cl1 Cl3 1.62(2) . ?
Cl1 Cl3 1.62(2) 2_665 ?
Cl1 Cl3 1.62(2) 3_565 ?
Cl2 C61 1.72(2) . ?
Cl2 Cl3 1.72(2) . ?
Cl3 Cl3 1.45(3) 2_665 ?
O3 H3A 0.8400 . ?
O3 C56 1.36(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.54(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.50(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 H1A 0.8400 . ?
O1 C47 1.49(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.50(2) . ?
C47 C49 1.51(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O4 C50 1.73(3) 2_665 ?
O4 C50 1.50(2) . ?
C50 O4 1.73(4) 3_565 ?
C50 C50 1.28(4) 2_665 ?
C50 C50 1.28(4) 3_565 ?
C50 C51 1.43(3) . ?
O7 O7 1.49(4) 3 ?
O7 O7 1.49(4) 2 ?

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
C40 N1 C41 117.4(6) . . ?
C39 N2 C46 117.1(6) 2_665 . ?
C32 N3 C31 117.4(6) . . ?
C25 N4 C26 117.8(5) . . ?
C24 C23 H23 119.3 2_665 . ?
C24 C23 H23 119.3 . . ?
C24 C23 C24 121.4(6) . 2_665 ?
C23 C24 C23 118.6(6) . 3_565 ?
C23 C24 C25 119.3(5) . . ?
C23 C24 C25 122.0(5) 3_565 . ?
N4 C25 C24 122.9(6) . . ?
N4 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N4 C26 H26 109.3 . . ?
N4 C26 C27 108.7(6) . . ?
N4 C26 C31 108.8(5) . . ?
C27 C26 H26 109.3 . . ?
C31 C26 H26 109.3 . . ?
C31 C26 C27 111.4(6) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 110.0(9) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 110.1(9) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C28 C29 C30 113.5(9) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 C29 109.0(8) . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
N3 C31 C26 108.8(5) . . ?
N3 C31 C30 109.3(7) . . ?
N3 C31 H31 109.9 . . ?
C26 C31 C30 109.1(7) . . ?
C26 C31 H31 109.9 . . ?
C30 C31 H31 109.9 . . ?
N3 C32 H32 118.9 . . ?
N3 C32 C33 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 120.8(7) . . ?
C38 C33 C32 120.7(6) . . ?
C38 C33 C34 118.4(7) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(7) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 C40 117.7(7) . . ?
C36 C35 C40 121.3(7) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.3(7) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C39 117.2(7) . . ?
C38 C37 C36 120.6(7) . . ?
C38 C37 C39 122.1(6) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(6) . . ?
C37 C38 H38 119.6 . . ?
N2 C39 C37 122.9(7) 3_565 . ?
N2 C39 H39 118.5 3_565 . ?
C37 C39 H39 118.5 . . ?
N1 C40 C35 122.7(7) . . ?
N1 C40 H40 118.6 . . ?
C35 C40 H40 118.6 . . ?
N1 C41 H41 109.0 . . ?
N1 C41 C42 108.7(6) . . ?
N1 C41 C46 110.0(5) . . ?
C42 C41 H41 109.0 . . ?
C42 C41 C46 111.0(6) . . ?
C46 C41 H41 109.0 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.1(6) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 C44 111.9(6) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 C45 111.2(7) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.3(6) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
N2 C46 C41 109.1(6) . . ?
N2 C46 C45 110.9(6) . . ?
N2 C46 H46 108.9 . . ?
C41 C46 H46 108.9 . . ?
C45 C46 C41 110.1(6) . . ?
C45 C46 H46 108.9 . . ?
C9 N5 C10 117.4(12) . . ?
C1 N6 C13 117.2(11) 2_765 . ?
C8 N7 C16 115.9(9) . . ?
C20 N8 C17 120.0(7) . . ?
N6 C1 H1 119.0 3_675 . ?
N6 C1 C2 122.0(10) 3_675 . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 120.8(11) . . ?
C3 C2 C7 119.4(11) . . ?
C7 C2 C1 119.8(11) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(11) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 C8 119.8(10) . . ?
C5 C4 C8 120.8(11) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(10) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 119.7(11) . . ?
C5 C6 C9 116.7(11) . . ?
C7 C6 C9 123.5(10) . . ?
C2 C7 C6 120.7(10) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N7 C8 C4 121.1(10) . . ?
N7 C8 H8 119.4 . . ?
C4 C8 H8 119.4 . . ?
N5 C9 C6 121.7(12) . . ?
N5 C9 H9 119.2 . . ?
C6 C9 H9 119.2 . . ?
N5 C10 H10A 109.6 . . ?
N5 C10 H10B 109.6 . . ?
N5 C10 C13 110.2(11) . . ?
N5 C10 C11 110.4(14) . . ?
H10A C10 H10B 108.1 . . ?
C13 C10 H10A 109.6 . . ?
C13 C10 H10B 109.6 . . ?
C13 C10 C11 85.0(14) . . ?
C12 C10 N5 132.7(17) . . ?
C12 C10 C13 92.7(16) . . ?
C12 C10 C11 112.5(18) . . ?
N6 C13 C10 109.5(10) . . ?
N6 C13 H13A 109.8 . . ?
N6 C13 H13B 109.8 . . ?
N6 C13 C15 106.9(10) . . ?
C10 C13 H13A 109.8 . . ?
C10 C13 H13B 109.8 . . ?
C10 C13 C15 96.0(12) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 N6 128.1(14) . . ?
C14 C13 C10 101.5(12) . . ?
C14 C13 C15 110.0(11) . . ?
N7 C16 H16A 109.6 . . ?
N7 C16 H16B 109.6 . . ?
N7 C16 C17 110.2(7) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N8 C17 C16 104.8(7) . . ?
N8 C17 C18 117.4(7) . . ?
N8 C17 C19 105.4(7) . . ?
C18 C17 C16 109.5(8) . . ?
C18 C17 C19 111.3(7) . . ?
C19 C17 C16 107.9(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 H20 119.1 . . ?
N8 C20 C22 121.7(7) . . ?
C22 C20 H20 119.1 . . ?
C22 C21 H21 119.5 3_675 . ?
C22 C21 H21 119.5 . . ?
C22 C21 C22 121.0(7) 3_675 . ?
C21 C22 C20 122.2(6) . . ?
C21 C22 C20 118.7(6) 2_765 . ?
C21 C22 C21 119.0(7) 2_765 . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C53 O9 H9A 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
O9 C53 C52 99(3) . . ?
O9 C53 H53 112.4 . . ?
O9 C53 C54 108(4) . . ?
C52 C53 H53 112.4 . . ?
C52 C53 C54 112(3) . . ?
C54 C53 H53 112.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 O2 C59 58(3) 2_765 3_675 ?
C59 O2 C59 58(3) . 3_675 ?
C59 O2 C59 58(3) 2_765 . ?
O2 C59 C58 136(5) . . ?
O2 C59 C60 114(3) . . ?
C58 C59 C60 83(3) . . ?
C59 C59 O2 61.1(15) 2_765 . ?
C59 C59 O2 61.1(15) 3_675 . ?
C59 C59 C58 98(6) 3_675 . ?
C59 C59 C58 144(4) 2_765 . ?
C59 C59 C59 59.998(17) 2_765 3_675 ?
C59 C59 C60 62.7(14) 3_675 . ?
C59 C59 C60 62.7(14) 2_765 . ?
C58 C60 C58 112.8(18) 2_765 3_675 ?
C59 C60 C58 48.4(17) 2_765 2_765 ?
C59 C60 C58 103(3) . 3_675 ?
C59 C60 C58 76(3) 2_765 3_675 ?
C59 C60 C58 48.4(17) 3_675 3_675 ?
C59 C60 C58 103(3) 3_675 2_765 ?
C59 C60 C58 76(3) . 2_765 ?
C59 C60 C59 55(3) . 3_675 ?
C59 C60 C59 55(3) 2_765 3_675 ?
C59 C60 C59 55(3) 2_765 . ?
C61 Cl1 C61 53.2(15) 2_665 3_565 ?
C61 Cl1 C61 53.2(15) . 3_565 ?
C61 Cl1 C61 53.2(15) 2_665 . ?
Cl3 Cl1 Cl3 53.2(15) . 3_565 ?
Cl3 Cl1 Cl3 53.2(15) 2_665 3_565 ?
Cl3 Cl1 Cl3 53.2(15) 2_665 . ?
Cl1 C61 Cl2 133.4(16) . . ?
Cl1 Cl3 Cl2 133.4(16) . . ?
Cl3 Cl3 Cl1 63.4(7) 2_665 . ?
Cl3 Cl3 Cl2 153(3) 2_665 . ?
C56 O3 H3A 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O3 C56 C55 112(3) . . ?
O3 C56 H56 98.2 . . ?
O3 C56 C57 120(3) . . ?
C55 C56 H56 98.2 . . ?
C57 C56 C55 122(3) . . ?
C57 C56 H56 98.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C47 O1 H1A 109.5 . . ?
O1 C47 H47 109.0 . . ?
O1 C47 C48 114.8(17) . . ?
O1 C47 C49 110.1(17) . . ?
C48 C47 H47 109.0 . . ?
C48 C47 C49 104.9(18) . . ?
C49 C47 H47 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O4 C50 46.0(16) . 2_665 ?
O4 C50 O4 75(2) . 3_565 ?
C50 C50 O4 95.4(14) 2_665 3_565 ?
C50 C50 O4 107.8(14) 3_565 . ?
C50 C50 O4 57.3(14) 3_565 3_565 ?
C50 C50 O4 77(2) 2_665 . ?
C50 C50 C50 60.001(4) 3_565 2_665 ?
C50 C50 C51 164(3) 2_665 . ?
C50 C50 C51 127(4) 3_565 . ?
C51 C50 O4 101(3) . 3_565 ?
C51 C50 O4 111(3) . . ?
O7 O7 O7 59.998(4) 2 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C41 C42 C43 -175.7(7) . . . . ?
N1 C41 C46 N2 -61.6(7) . . . . ?
N1 C41 C46 C45 176.4(6) . . . . ?
N3 C32 C33 C34 5.7(10) . . . . ?
N3 C32 C33 C38 -171.9(7) . . . . ?
N4 C26 C27 C28 -178.9(8) . . . . ?
N4 C26 C31 N3 -63.5(7) . . . . ?
N4 C26 C31 C30 177.4(6) . . . . ?
C23 C24 C25 N4 4.1(11) 3_565 . . . ?
C23 C24 C25 N4 -172.2(7) . . . . ?
C24 C23 C24 C23 0.8(13) 2_665 . . 3_565 ?
C24 C23 C24 C25 177.2(5) 2_665 . . . ?
C25 N4 C26 C27 -116.3(7) . . . . ?
C25 N4 C26 C31 122.2(7) . . . . ?
C26 N4 C25 C24 178.0(7) . . . . ?
C26 C27 C28 C29 57.9(12) . . . . ?
C27 C26 C31 N3 176.7(6) . . . . ?
C27 C26 C31 C30 57.6(8) . . . . ?
C27 C28 C29 C30 -58.4(12) . . . . ?
C28 C29 C30 C31 56.9(11) . . . . ?
C29 C30 C31 N3 -173.4(8) . . . . ?
C29 C30 C31 C26 -54.5(10) . . . . ?
C31 N3 C32 C33 179.3(6) . . . . ?
C31 C26 C27 C28 -59.0(9) . . . . ?
C32 N3 C31 C26 117.4(6) . . . . ?
C32 N3 C31 C30 -123.6(7) . . . . ?
C32 C33 C34 C35 -175.9(7) . . . . ?
C32 C33 C38 C37 176.8(6) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C33 C34 C35 C40 177.1(6) . . . . ?
C34 C33 C38 C37 -0.9(10) . . . . ?
C34 C35 C36 C37 1.5(11) . . . . ?
C34 C35 C40 N1 -174.3(7) . . . . ?
C35 C36 C37 C38 -0.6(11) . . . . ?
C35 C36 C37 C39 176.2(6) . . . . ?
C36 C35 C40 N1 4.9(11) . . . . ?
C36 C37 C38 C33 0.3(11) . . . . ?
C36 C37 C39 N2 -172.5(7) . . . 3_565 ?
C38 C33 C34 C35 1.8(10) . . . . ?
C38 C37 C39 N2 4.3(11) . . . 3_565 ?
C39 N2 C46 C41 116.1(7) 2_665 . . . ?
C39 N2 C46 C45 -122.4(7) 2_665 . . . ?
C39 C37 C38 C33 -176.3(7) . . . . ?
C40 N1 C41 C42 -118.9(7) . . . . ?
C40 N1 C41 C46 119.4(7) . . . . ?
C40 C35 C36 C37 -177.7(7) . . . . ?
C41 N1 C40 C35 175.7(6) . . . . ?
C41 C42 C43 C44 53.6(10) . . . . ?
C42 C41 C46 N2 178.1(6) . . . . ?
C42 C41 C46 C45 56.1(8) . . . . ?
C42 C43 C44 C45 -53.8(10) . . . . ?
C43 C44 C45 C46 56.2(10) . . . . ?
C44 C45 C46 N2 -177.8(7) . . . . ?
C44 C45 C46 C41 -57.0(9) . . . . ?
C46 C41 C42 C43 -54.6(9) . . . . ?
N5 C10 C13 N6 -63.6(13) . . . . ?
N5 C10 C13 C14 74.1(12) . . . . ?
N5 C10 C13 C15 -174.0(11) . . . . ?
N6 C1 C2 C3 -3.2(12) 3_675 . . . ?
N6 C1 C2 C7 178.6(8) 3_675 . . . ?
N7 C16 C17 N8 -66.8(9) . . . . ?
N7 C16 C17 C18 59.9(9) . . . . ?
N7 C16 C17 C19 -178.8(7) . . . . ?
N8 C20 C22 C21 7.6(12) . . . . ?
N8 C20 C22 C21 -168.0(7) . . . 2_765 ?
C1 N6 C13 C10 127.7(11) 2_765 . . . ?
C1 N6 C13 C14 4.6(18) 2_765 . . . ?
C1 N6 C13 C15 -129.3(11) 2_765 . . . ?
C1 C2 C3 C4 -178.8(7) . . . . ?
C1 C2 C7 C6 179.3(7) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C2 C3 C4 C8 179.6(7) . . . . ?
C3 C2 C7 C6 1.1(12) . . . . ?
C3 C4 C5 C6 -0.5(12) . . . . ?
C3 C4 C8 N7 -176.5(7) . . . . ?
C4 C5 C6 C7 1.0(12) . . . . ?
C4 C5 C6 C9 -179.9(7) . . . . ?
C5 C4 C8 N7 2.8(11) . . . . ?
C5 C6 C7 C2 -1.3(12) . . . . ?
C5 C6 C9 N5 176.7(9) . . . . ?
C7 C2 C3 C4 -0.6(12) . . . . ?
C7 C6 C9 N5 -4.3(13) . . . . ?
C8 N7 C16 C17 126.4(8) . . . . ?
C8 C4 C5 C6 -179.8(7) . . . . ?
C9 N5 C10 C13 131.0(11) . . . . ?
C9 N5 C10 C11 -136.9(16) . . . . ?
C9 N5 C10 C12 17(3) . . . . ?
C9 C6 C7 C2 179.7(7) . . . . ?
C10 N5 C9 C6 177.4(8) . . . . ?
C16 N7 C8 C4 -179.7(6) . . . . ?
C17 N8 C20 C22 176.8(7) . . . . ?
C20 N8 C17 C16 120.0(8) . . . . ?
C20 N8 C17 C18 -1.7(12) . . . . ?
C20 N8 C17 C19 -126.3(8) . . . . ?
C22 C21 C22 C20 -176.0(5) 3_675 . . . ?
C22 C21 C22 C21 -0.4(14) 3_675 . . 2_765 ?
C11 C10 C13 N6 -173.5(15) . . . . ?
C12 C10 C13 N6 74.1(15) . . . . ?
O2 C59 C60 C58 -83(3) . . . 2_765 ?
O2 C59 C60 C58 28(5) . . . 3_675 ?
O2 C59 C60 C59 -34.2(5) . . . 2_765 ?
O2 C59 C60 C59 34.2(5) . . . 3_675 ?
C58 C59 C60 C58 -109.5(17) . . . 3_675 ?
C58 C59 C60 C58 140(3) . . . 2_765 ?
C58 C59 C60 C59 -103(6) . . . 3_675 ?
C58 C59 C60 C59 -171(6) . . . 2_765 ?
C59 O2 C59 C58 70(8) 3_675 . . . ?
C59 O2 C59 C58 140(7) 2_765 . . . ?
C59 O2 C59 C59 69.7(12) 2_765 . . 3_675 ?
C59 O2 C59 C59 -69.7(12) 3_675 . . 2_765 ?
C59 O2 C59 C60 34.8(6) 2_765 . . . ?
C59 O2 C59 C60 -34.8(6) 3_675 . . . ?
C59 C59 C60 C58 -49(3) 2_765 . . 2_765 ?
C59 C59 C60 C58 -117(4) 3_675 . . 2_765 ?
C59 C59 C60 C58 62(5) 2_765 . . 3_675 ?
C59 C59 C60 C58 -7(5) 3_675 . . 3_675 ?
C59 C59 C60 C59 68.5(10) 2_765 . . 3_675 ?
C59 C59 C60 C59 -68.5(10) 3_675 . . 2_765 ?
C61 Cl1 C61 Cl2 153(5) 2_665 . . . ?
C61 Cl1 C61 Cl2 -139(5) 3_565 . . . ?
Cl3 Cl1 Cl3 Cl2 -139(5) 3_565 . . . ?
Cl3 Cl1 Cl3 Cl2 153(5) 2_665 . . . ?
Cl3 Cl1 Cl3 Cl3 68.0(5) 3_565 . . 2_665 ?
C50 O4 C50 O4 99.5(17) 2_665 . . 3_565 ?
C50 O4 C50 C50 52.0(8) 2_665 . . 3_565 ?
C50 O4 C50 C51 -165(4) 2_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
