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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_RA01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1032408'
_audit_update_record             
;
2015-10-19 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H132 N16 O16'
_chemical_formula_sum            'C86 H132 N16 O16'
_chemical_formula_weight         1646.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.1965(4)
_cell_length_b                   21.9607(7)
_cell_length_c                   16.3804(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.9040(15)
_cell_angle_gamma                90
_cell_volume                     4738.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Cubic
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             2090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57699
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         66.791
_diffrn_reflns_theta_full        66.791
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             16610
_reflns_number_gt                13058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.980

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1936P)²+1.9140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16610
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_restrained_S_all      0.824
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

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
O7 O 0.7018(3) 0.5633(2) 0.8630(3) 0.0411(10) Uani 1 1 d . . . . .
O3 O 1.0499(3) 0.54480(19) 0.8804(3) 0.0382(9) Uani 1 1 d . . . . .
O15 O 0.3971(3) 0.4825(2) 0.9112(3) 0.0410(10) Uani 1 1 d . . . . .
O4 O 0.8474(3) 0.68245(18) 0.9841(3) 0.0350(9) Uani 1 1 d . . . . .
O8 O 0.3378(3) 0.4725(2) 0.5720(3) 0.0455(11) Uani 1 1 d . . . . .
O10 O 0.1594(3) 0.3346(2) 0.1880(3) 0.0467(10) Uani 1 1 d . . . . .
O11 O -0.0092(4) 0.3685(2) -0.0320(3) 0.0538(12) Uani 1 1 d . . . . .
O14 O -0.0081(3) 0.4519(2) 0.5479(3) 0.0458(11) Uani 1 1 d . . . . .
N14 N 0.1621(3) 0.4402(2) 0.6042(3) 0.0321(10) Uani 1 1 d . . . . .
H14 H 0.2198 0.4470 0.5974 0.039 Uiso 1 1 calc R U . . .
O1 O 0.8036(3) 0.4856(3) 0.3207(3) 0.0523(12) Uani 1 1 d . . . . .
O6 O 0.6002(3) 0.5741(3) 1.0997(3) 0.0526(12) Uani 1 1 d . . . . .
N7 N 0.5734(3) 0.5067(2) 0.8730(3) 0.0311(10) Uani 1 1 d . . . . .
H7 H 0.5260 0.5052 0.8955 0.037 Uiso 1 1 calc R U . . .
O16 O 0.2797(3) 0.5077(3) 1.1131(3) 0.0526(12) Uani 1 1 d . . . . .
N15 N 0.2748(3) 0.5316(2) 0.9425(3) 0.0337(10) Uani 1 1 d . . . . .
H15 H 0.2091 0.5371 0.9280 0.040 Uiso 1 1 calc R U . . .
O13 O 0.1488(3) 0.4305(2) 0.3636(3) 0.0511(12) Uani 1 1 d . . . . .
N5 N 0.8568(3) 0.6336(2) 1.1639(3) 0.0320(10) Uani 1 1 d . . . . .
H5 H 0.9021 0.6092 1.1565 0.038 Uiso 1 1 calc R U . . .
N4 N 1.0013(3) 0.6793(2) 1.0947(3) 0.0348(10) Uani 1 1 d . . . . .
O2 O 0.6576(3) 0.4896(3) 0.5500(3) 0.0655(16) Uani 1 1 d . . . . .
N6 N 0.6811(3) 0.6176(2) 1.0187(3) 0.0321(10) Uani 1 1 d . . . . .
H6 H 0.7362 0.6366 1.0199 0.039 Uiso 1 1 calc R U . . .
O9 O 0.4681(3) 0.4469(3) 0.3336(3) 0.0565(13) Uani 1 1 d . . . . .
N2 N 0.8218(3) 0.4644(2) 0.5916(3) 0.0347(10) Uani 1 1 d . . . . .
H2 H 0.8752 0.4641 0.5766 0.042 Uiso 1 1 calc R U . . .
N3 N 0.9186(3) 0.5948(2) 0.8971(3) 0.0339(10) Uani 1 1 d . . . . .
H3 H 0.8540 0.5936 0.8898 0.041 Uiso 1 1 calc R U . . .
N12 N 0.0140(3) 0.4298(2) 0.1836(3) 0.0365(11) Uani 1 1 d . . . . .
H12 H 0.0506 0.4015 0.1715 0.044 Uiso 1 1 calc R U . . .
O12 O -0.0534(4) 0.5235(2) 0.1504(4) 0.0590(13) Uani 1 1 d . . . . .
O5 O 0.8115(4) 0.7312(2) 1.1737(3) 0.0524(12) Uani 1 1 d . . . . .
N13 N 0.0231(3) 0.4790(2) 0.3894(3) 0.0338(10) Uani 1 1 d . . . . .
H13 H -0.0422 0.4874 0.3689 0.041 Uiso 1 1 calc R U . . .
N11 N 0.1001(3) 0.4375(2) 0.0576(3) 0.0345(10) Uani 1 1 d . . . . .
H11 H 0.1642 0.4459 0.0885 0.041 Uiso 1 1 calc R U . . .
N1 N 0.6827(4) 0.4868(3) 0.3800(3) 0.0452(13) Uani 1 1 d . . . . .
H1 H 0.6202 0.4767 0.3731 0.054 Uiso 1 1 calc R U . . .
C36 C 0.6294(4) 0.5577(3) 0.8859(3) 0.0306(11) Uani 1 1 d . . . . .
N8 N 0.4484(3) 0.4740(3) 0.5032(3) 0.0413(12) Uani 1 1 d . . . . .
H8 H 0.5119 0.4684 0.5087 0.050 Uiso 1 1 calc R U . . .
N10 N 0.2540(4) 0.3499(2) 0.1057(4) 0.0427(12) Uani 1 1 d . . . . .
C79 C 0.3064(4) 0.4947(3) 0.8928(4) 0.0302(11) Uani 1 1 d . . . . .
C44 C 0.4255(4) 0.4694(3) 0.5742(4) 0.0365(13) Uani 1 1 d . . . . .
C78 C 0.2247(4) 0.4698(3) 0.8143(3) 0.0285(11) Uani 1 1 d . . . . .
H78 H 0.1569 0.4831 0.8010 0.034 Uiso 1 1 calc R U . . .
C56 C 0.0769(5) 0.3846(3) 0.0141(4) 0.0377(13) Uani 1 1 d . . . . .
C23 C 0.9386(4) 0.6694(2) 1.0104(4) 0.0313(11) Uani 1 1 d . . . . .
C77 C 0.2431(4) 0.4299(3) 0.7622(3) 0.0323(12) Uani 1 1 d . . . . .
H77 H 0.3110 0.4164 0.7767 0.039 Uiso 1 1 calc R U . . .
N9 N 0.3222(4) 0.3988(3) 0.3195(4) 0.0501(14) Uani 1 1 d . . . . .
H9 H 0.2659 0.4008 0.3302 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9584(4) 0.5503(3) 0.8646(4) 0.0326(12) Uani 1 1 d . . . . .
N16 N 0.4485(4) 0.5231(3) 1.1629(3) 0.0495(14) Uani 1 1 d . . . . .
H16A H 0.4591 0.5048 1.2134 0.059 Uiso 1 1 calc R U . . .
H16B H 0.5000 0.5383 1.1521 0.059 Uiso 1 1 calc R U . . .
C84 C 0.3547(5) 0.5276(3) 1.1030(4) 0.0429(14) Uani 1 1 d . . . . .
C28 C 0.8691(4) 0.6944(3) 1.1628(3) 0.0330(12) Uani 1 1 d . . . . .
C80 C 0.3443(4) 0.5629(3) 1.0193(4) 0.0355(12) Uani 1 1 d . . . . .
H80 H 0.4125 0.5645 1.0146 0.043 Uiso 1 1 calc R U . . .
C68 C 0.0762(4) 0.4623(3) 0.5461(4) 0.0334(12) Uani 1 1 d . . . . .
C7 C 0.7369(4) 0.4896(3) 0.5369(4) 0.0408(14) Uani 1 1 d . . . . .
C8 C 0.8312(4) 0.4368(3) 0.6758(4) 0.0338(12) Uani 1 1 d . . . . .
H8A H 0.7636 0.4392 0.6814 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8814(4) 0.5092(3) 0.8021(4) 0.0328(12) Uani 1 1 d . . . . .
H17 H 0.8139 0.5090 0.8009 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6763(4) 0.5984(3) 1.0943(4) 0.0348(12) Uani 1 1 d . . . . .
C59 C -0.0201(4) 0.4194(3) 0.2555(4) 0.0393(13) Uani 1 1 d . . . . .
H59 H -0.0850 0.4422 0.2430 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5854(4) 0.4536(3) 0.8242(4) 0.0339(12) Uani 1 1 d . . . . .
H37 H 0.6527 0.4560 0.8178 0.041 Uiso 1 1 calc R U . . .
C64 C 0.0860(4) 0.5038(3) 0.4738(4) 0.0347(12) Uani 1 1 d . . . . .
H64 H 0.1583 0.5044 0.4786 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9818(4) 0.6452(3) 0.9446(4) 0.0411(14) Uani 1 1 d . . . . .
H19 H 1.0528 0.6306 0.9765 0.049 Uiso 1 1 calc R U . . .
C58 C -0.0078(4) 0.4803(3) 0.1350(4) 0.0387(13) Uani 1 1 d . . . . .
C43 C 0.5137(4) 0.4622(3) 0.6587(4) 0.0370(13) Uani 1 1 d . . . . .
H43 H 0.5803 0.4623 0.6579 0.044 Uiso 1 1 calc R U . . .
C71 C 0.2677(5) 0.3153(3) 0.6624(4) 0.0423(14) Uani 1 1 d . . . . .
C42 C 0.5025(4) 0.4557(3) 0.7344(4) 0.0378(13) Uani 1 1 d . . . . .
H42 H 0.4349 0.4520 0.7321 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3905(5) 0.4425(4) 0.3509(4) 0.0466(16) Uani 1 1 d . . . . .
C29 C 0.7698(4) 0.6083(3) 1.1770(4) 0.0363(12) Uani 1 1 d . . . . .
H29A H 0.7513 0.6357 1.2166 0.044 Uiso 1 1 calc R U . . .
H29B H 0.7897 0.5687 1.2074 0.044 Uiso 1 1 calc R U . . .
C63 C 0.0589(4) 0.4441(3) 0.3408(4) 0.0346(12) Uani 1 1 d . . . . .
C55 C 0.1670(5) 0.3434(3) 0.0241(4) 0.0404(13) Uani 1 1 d . . . . .
H55 H 0.1440 0.3000 0.0177 0.049 Uiso 1 1 calc R U . . .
C69 C 0.1617(4) 0.4042(3) 0.6802(4) 0.0362(13) Uani 1 1 d . . . . .
H69 H 0.0949 0.4119 0.6859 0.043 Uiso 1 1 calc R U . . .
C65 C 0.0528(5) 0.5689(3) 0.4864(5) 0.0466(15) Uani 1 1 d . . . . .
H65 H -0.0193 0.5669 0.4821 0.056 Uiso 1 1 calc R U . . .
C26 C 1.0573(5) 0.7175(3) 1.2376(4) 0.0486(16) Uani 1 1 d . . . . .
H26A H 1.0583 0.7552 1.2711 0.058 Uiso 1 1 calc R U . . .
H26B H 1.0576 0.6818 1.2746 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9054(4) 0.4733(3) 0.7488(4) 0.0338(12) Uani 1 1 d . . . . .
H16 H 0.9751 0.4703 0.7571 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5984(4) 0.6082(3) 0.9341(4) 0.0343(12) Uani 1 1 d . . . . .
H31 H 0.5374 0.5943 0.9455 0.041 Uiso 1 1 calc R U . . .
C72 C 0.3414(5) 0.2886(3) 0.7366(5) 0.0461(14) Uani 1 1 d . . . . .
H72 H 0.3280 0.2832 0.7887 0.055 Uiso 1 1 calc R U . . .
C32 C 0.5710(5) 0.6676(3) 0.8810(4) 0.0414(14) Uani 1 1 d . . . . .
H32A H 0.5636 0.7003 0.9197 0.050 Uiso 1 1 calc R U . . .
H32B H 0.6279 0.6789 0.8630 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7888(5) 0.3315(3) 0.6077(5) 0.0482(15) Uani 1 1 d . . . . .
C2 C 0.7189(4) 0.4693(4) 0.3191(4) 0.0489(17) Uani 1 1 d . . . . .
C89 C 0.9649(4) 0.7163(3) 1.1512(4) 0.0360(12) Uani 1 1 d . . . . .
H89 H 0.9527 0.7586 1.1268 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7425(5) 0.5215(3) 0.4568(4) 0.0463(16) Uani 1 1 d . . . . .
H3A H 0.8147 0.5211 0.4614 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2425(5) 0.3438(3) 0.1828(4) 0.0456(15) Uani 1 1 d . . . . .
C38 C 0.5819(4) 0.3958(3) 0.8745(4) 0.0393(13) Uani 1 1 d . . . . .
H38A H 0.5984 0.3607 0.8443 0.047 Uiso 1 1 calc R U . . .
H38B H 0.5116 0.3901 0.8717 0.047 Uiso 1 1 calc R U . . .
C70 C 0.1682(5) 0.3362(3) 0.6665(4) 0.0430(14) Uani 1 1 d . . . . .
H70A H 0.1573 0.3144 0.7151 0.052 Uiso 1 1 calc R U . . .
H70B H 0.1126 0.3244 0.6110 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8614(5) 0.3700(3) 0.6799(4) 0.0440(14) Uani 1 1 d . . . . .
H9A H 0.9296 0.3673 0.6767 0.053 Uiso 1 1 calc R U . . .
H9B H 0.8663 0.3531 0.7373 0.053 Uiso 1 1 calc R U . . .
C57 C 0.0237(4) 0.4811(3) 0.0557(4) 0.0393(13) Uani 1 1 d . . . . .
H57A H -0.0374 0.4738 0.0021 0.047 Uiso 1 1 calc R U . . .
H57B H 0.0491 0.5224 0.0506 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3736(4) 0.4880(3) 0.4164(4) 0.0433(15) Uani 1 1 d . . . . .
H45 H 0.3044 0.4811 0.4172 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2099(6) 0.3578(3) -0.0467(5) 0.0535(17) Uani 1 1 d . . . . .
H54A H 0.1727 0.3354 -0.1018 0.064 Uiso 1 1 calc R U . . .
H54B H 0.2062 0.4020 -0.0595 0.064 Uiso 1 1 calc R U . . .
C81 C 0.3068(5) 0.6289(3) 1.0206(5) 0.0497(16) Uani 1 1 d . . . . .
H81 H 0.2342 0.6271 1.0150 0.060 Uiso 1 1 calc R U . . .
C76 C 0.2899(5) 0.3224(3) 0.5874(5) 0.0522(16) Uani 1 1 d . . . . .
H76 H 0.2412 0.3406 0.5365 0.063 Uiso 1 1 calc R U . . .
C73 C 0.4333(5) 0.2702(3) 0.7343(6) 0.0579(19) Uani 1 1 d . . . . .
H73 H 0.4828 0.2524 0.7851 0.070 Uiso 1 1 calc R U . . .
C24 C 1.1111(4) 0.6695(3) 1.1340(5) 0.0502(16) Uani 1 1 d . . . . .
H24A H 1.1433 0.6772 1.0908 0.060 Uiso 1 1 calc R U . . .
H24B H 1.1271 0.6274 1.1568 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3186(6) 0.3367(4) -0.0060(6) 0.062(2) Uani 1 1 d . . . . .
H87A H 0.3614 0.3571 -0.0337 0.075 Uiso 1 1 calc R U . . .
H87B H 0.3236 0.2921 -0.0119 0.075 Uiso 1 1 calc R U . . .
C67 C 0.0564(6) 0.6101(3) 0.4133(6) 0.0575(18) Uani 1 1 d . . . . .
H67A H 0.0258 0.6495 0.4170 0.086 Uiso 1 1 calc R U . . .
H67B H 0.0185 0.5913 0.3562 0.086 Uiso 1 1 calc R U . . .
H67C H 0.1272 0.6162 0.4196 0.086 Uiso 1 1 calc R U . . .
C39 C 0.6535(5) 0.3949(3) 0.9711(5) 0.0530(17) Uani 1 1 d . . . . .
H39 H 0.6341 0.4297 1.0008 0.064 Uiso 1 1 calc R U . . .
C53 C 0.3500(5) 0.3551(4) 0.0901(5) 0.0585(19) Uani 1 1 d . . . . .
H53A H 0.4025 0.3273 0.1290 0.070 Uiso 1 1 calc R U . . .
H53B H 0.3763 0.3973 0.0997 0.070 Uiso 1 1 calc R U . . .
C66 C 0.1165(7) 0.5934(4) 0.5766(5) 0.065(2) Uani 1 1 d . . . . .
H66A H 0.1881 0.5940 0.5835 0.097 Uiso 1 1 calc R U . . .
H66B H 0.1082 0.5672 0.6219 0.097 Uiso 1 1 calc R U . . .
H66C H 0.0945 0.6349 0.5828 0.097 Uiso 1 1 calc R U . . .
C86 C 0.4737(5) 0.6642(4) 0.7991(5) 0.0538(17) Uani 1 1 d . . . . .
H86 H 0.4239 0.6384 0.8134 0.065 Uiso 1 1 calc R U . . .
C25 C 1.1463(5) 0.7156(3) 1.2084(5) 0.0521(17) Uani 1 1 d . . . . .
H25A H 1.2088 0.7018 1.2566 0.062 Uiso 1 1 calc R U . . .
H25B H 1.1587 0.7559 1.1873 0.062 Uiso 1 1 calc R U . . .
C82 C 0.3668(6) 0.6615(4) 1.1051(6) 0.062(2) Uani 1 1 d . . . . .
H82A H 0.4376 0.6654 1.1105 0.092 Uiso 1 1 calc R U . . .
H82B H 0.3638 0.6382 1.1551 0.092 Uiso 1 1 calc R U . . .
H82C H 0.3379 0.7021 1.1046 0.092 Uiso 1 1 calc R U . . .
C46 C 0.3800(6) 0.5527(4) 0.3886(5) 0.062(2) Uani 1 1 d . . . . .
H46 H 0.4426 0.5567 0.3748 0.074 Uiso 1 1 calc R U . . .
C50 C 0.3356(5) 0.3471(4) 0.2677(5) 0.059(2) Uani 1 1 d . . . . .
H50 H 0.3974 0.3539 0.2534 0.071 Uiso 1 1 calc R U . . .
C75 C 0.3812(6) 0.3037(4) 0.5859(6) 0.064(2) Uani 1 1 d . . . . .
H75 H 0.3944 0.3088 0.5336 0.077 Uiso 1 1 calc R U . . .
C20 C 0.9822(7) 0.6984(4) 0.8821(5) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.9131 0.7172 0.8618 0.074 Uiso 1 1 calc R U . . .
C83 C 0.3115(6) 0.6636(3) 0.9405(6) 0.0587(18) Uani 1 1 d . . . . .
H83A H 0.2829 0.7045 0.9385 0.088 Uiso 1 1 calc R U . . .
H83B H 0.2723 0.6415 0.8865 0.088 Uiso 1 1 calc R U . . .
H83C H 0.3823 0.6669 0.9456 0.088 Uiso 1 1 calc R U . . .
C74 C 0.4544(5) 0.2775(4) 0.6584(6) 0.0580(18) Uani 1 1 d . . . . .
H74 H 0.5175 0.2647 0.6566 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6936(6) 0.3196(5) 0.6027(7) 0.078(3) Uani 1 1 d . . . . .
H11A H 0.6723 0.3344 0.6476 0.093 Uiso 1 1 calc R U . . .
C90 C 0.6378(7) 0.3370(4) 1.0148(6) 0.069(2) Uani 1 1 d . . . . .
H90A H 0.6536 0.3017 0.9857 0.103 Uiso 1 1 calc R U . . .
H90B H 0.5669 0.3347 1.0099 0.103 Uiso 1 1 calc R U . . .
H90C H 0.6826 0.3373 1.0770 0.103 Uiso 1 1 calc R U . . .
C60 C -0.0414(6) 0.3515(4) 0.2588(5) 0.0583(19) Uani 1 1 d . . . . .
H60A H 0.0223 0.3290 0.2685 0.070 Uiso 1 1 calc R U . . .
H60B H -0.0911 0.3392 0.2005 0.070 Uiso 1 1 calc R U . . .
C21 C 1.0570(6) 0.7474(4) 0.9337(6) 0.060(2) Uani 1 1 d . . . . .
H21A H 1.1256 0.7302 0.9580 0.090 Uiso 1 1 calc R U . . .
H21B H 1.0378 0.7621 0.9819 0.090 Uiso 1 1 calc R U . . .
H21C H 1.0556 0.7813 0.8944 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7082(7) 0.5880(4) 0.4543(6) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.6365 0.5886 0.4511 0.082 Uiso 1 1 calc R U . . .
C62 C 0.0014(7) 0.3164(5) 0.4100(6) 0.077(2) Uani 1 1 d . . . . .
H62A H -0.0230 0.3150 0.4586 0.115 Uiso 1 1 calc R U . . .
H62B H 0.0543 0.3476 0.4222 0.115 Uiso 1 1 calc R U . . .
H62C H 0.0295 0.2766 0.4041 0.115 Uiso 1 1 calc R U . . .
C1 C 0.6518(5) 0.4293(5) 0.2455(5) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.6330 0.4511 0.1894 0.109 Uiso 1 1 calc R U . . .
H1B H 0.5903 0.4188 0.2562 0.109 Uiso 1 1 calc R U . . .
H1C H 0.6885 0.3919 0.2431 0.109 Uiso 1 1 calc R U . . .
C35 C 0.4889(6) 0.6363(4) 0.7204(5) 0.062(2) Uani 1 1 d . . . . .
H35A H 0.4235 0.6338 0.6710 0.094 Uiso 1 1 calc R U . . .
H35B H 0.5176 0.5954 0.7355 0.094 Uiso 1 1 calc R U . . .
H35C H 0.5356 0.6617 0.7037 0.094 Uiso 1 1 calc R U . . .
C48 C 0.2887(8) 0.5664(5) 0.3048(6) 0.079(3) Uani 1 1 d . . . . .
H48A H 0.2264 0.5642 0.3173 0.118 Uiso 1 1 calc R U . . .
H48B H 0.2854 0.5364 0.2595 0.118 Uiso 1 1 calc R U . . .
H48C H 0.2955 0.6073 0.2838 0.118 Uiso 1 1 calc R U . . .
C12 C 0.6265(7) 0.2864(5) 0.5343(7) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.5591 0.2808 0.5317 0.097 Uiso 1 1 calc R U . . .
C22 C 0.9999(9) 0.6798(4) 0.8013(7) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.9921 0.7153 0.7630 0.123 Uiso 1 1 calc R U . . .
H22B H 0.9504 0.6485 0.7698 0.123 Uiso 1 1 calc R U . . .
H22C H 1.0687 0.6634 0.8179 0.123 Uiso 1 1 calc R U . . .
C51 C 0.3461(8) 0.2865(5) 0.3176(7) 0.085(3) Uani 1 1 d . . . . .
H51A H 0.4067 0.2879 0.3719 0.128 Uiso 1 1 calc R U . . .
H51B H 0.3525 0.2530 0.2805 0.128 Uiso 1 1 calc R U . . .
H51C H 0.2859 0.2801 0.3322 0.128 Uiso 1 1 calc R U . . .
C61 C -0.0822(7) 0.3312(4) 0.3291(6) 0.072(2) Uani 1 1 d . . . . .
H61 H -0.1206 0.3660 0.3411 0.087 Uiso 1 1 calc R U . . .
C47 C 0.3873(8) 0.5975(5) 0.4595(6) 0.078(3) Uani 1 1 d . . . . .
H47A H 0.3327 0.5897 0.4813 0.117 Uiso 1 1 calc R U . . .
H47B H 0.3807 0.6389 0.4359 0.117 Uiso 1 1 calc R U . . .
H47C H 0.4532 0.5930 0.5080 0.117 Uiso 1 1 calc R U . . .
C34 C 0.4289(6) 0.7276(5) 0.7763(6) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.4792 0.7549 0.7679 0.110 Uiso 1 1 calc R U . . .
H34B H 0.4101 0.7430 0.8243 0.110 Uiso 1 1 calc R U . . .
H34C H 0.3684 0.7259 0.7220 0.110 Uiso 1 1 calc R U . . .
C6 C 0.7125(9) 0.6200(5) 0.3745(6) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.6881 0.6619 0.3730 0.120 Uiso 1 1 calc R U . . .
H6B H 0.6694 0.5984 0.3213 0.120 Uiso 1 1 calc R U . . .
H6C H 0.7826 0.6205 0.3774 0.120 Uiso 1 1 calc R U . . .
C15 C 0.8169(9) 0.3016(11) 0.5508(9) 0.164(9) Uani 1 1 d . . . . .
H15A H 0.8862 0.3033 0.5573 0.196 Uiso 1 1 calc R U . . .
C5 C 0.7750(10) 0.6213(5) 0.5380(7) 0.091(3) Uani 1 1 d . . . . .
H5A H 0.8465 0.6169 0.5457 0.136 Uiso 1 1 calc R U . . .
H5B H 0.7643 0.6038 0.5889 0.136 Uiso 1 1 calc R U . . .
H5C H 0.7570 0.6646 0.5329 0.136 Uiso 1 1 calc R U . . .
C13 C 0.6522(8) 0.2627(7) 0.4733(8) 0.110(5) Uani 1 1 d . . . . .
H13A H 0.6043 0.2424 0.4241 0.132 Uiso 1 1 calc R U . . .
C40 C 0.7613(7) 0.4040(7) 0.9823(8) 0.125(6) Uani 1 1 d . . . . .
H40A H 0.8043 0.4015 1.0449 0.187 Uiso 1 1 calc R U . . .
H40B H 0.7693 0.4442 0.9596 0.187 Uiso 1 1 calc R U . . .
H40C H 0.7815 0.3724 0.9499 0.187 Uiso 1 1 calc R U . . .
C14 C 0.7510(12) 0.2682(14) 0.4830(13) 0.246(17) Uani 1 1 d . . . . .
H14A H 0.7746 0.2488 0.4424 0.295 Uiso 1 1 calc R U . . .
C88 C -0.1557(10) 0.2782(7) 0.2938(9) 0.124(5) Uani 1 1 d . . . . .
H88A H -0.1206 0.2444 0.2780 0.186 Uiso 1 1 calc R U . . .
H88B H -0.2132 0.2914 0.2416 0.186 Uiso 1 1 calc R U . . .
H88C H -0.1806 0.2647 0.3391 0.186 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C36 1.225(6) . ?
O3 C18 1.233(6) . ?
O15 C79 1.237(6) . ?
O4 C23 1.236(6) . ?
O8 C44 1.234(6) . ?
O10 C52 1.231(8) . ?
O11 C56 1.224(7) . ?
O14 C68 1.230(6) . ?
N14 C68 1.328(7) . ?
N14 C69 1.476(7) . ?
O1 C2 1.247(8) . ?
O6 C30 1.237(7) . ?
N7 C36 1.343(7) . ?
N7 C37 1.459(8) . ?
O16 C84 1.218(7) . ?
N15 C79 1.340(7) . ?
N15 C80 1.450(7) . ?
O13 C63 1.226(7) . ?
N5 C28 1.346(8) . ?
N5 C29 1.442(7) . ?
N4 C23 1.352(7) . ?
N4 C24 1.464(8) . ?
N4 C89 1.464(7) . ?
O2 C7 1.223(7) . ?
N6 C30 1.334(7) . ?
N6 C31 1.459(7) . ?
O9 C49 1.239(7) . ?
N2 C7 1.326(8) . ?
N2 C8 1.465(7) . ?
N3 C18 1.334(8) . ?
N3 C19 1.455(8) . ?
N12 C58 1.332(8) . ?
N12 C59 1.449(7) . ?
O12 C58 1.228(8) . ?
O5 C28 1.211(7) . ?
N13 C63 1.334(7) . ?
N13 C64 1.443(7) . ?
N11 C56 1.340(8) . ?
N11 C57 1.438(8) . ?
N1 C2 1.338(8) . ?
N1 C3 1.444(9) . ?
C36 C31 1.519(8) . ?
N8 C44 1.323(7) . ?
N8 C45 1.454(7) . ?
N10 C52 1.340(9) . ?
N10 C55 1.449(8) . ?
N10 C53 1.482(8) . ?
C79 C78 1.478(7) . ?
C44 C43 1.488(8) . ?
C78 C77 1.316(8) . ?
C56 C55 1.525(9) . ?
C23 C19 1.521(8) . ?
C77 C69 1.516(8) . ?
N9 C49 1.325(10) . ?
N9 C50 1.472(10) . ?
C18 C17 1.490(8) . ?
N16 C84 1.332(8) . ?
C84 C80 1.532(9) . ?
C28 C89 1.520(8) . ?
C80 C81 1.548(9) . ?
C68 C64 1.541(8) . ?
C7 C3 1.514(9) . ?
C8 C16 1.497(8) . ?
C8 C9 1.522(9) . ?
C17 C16 1.313(8) . ?
C30 C29 1.517(8) . ?
C59 C60 1.528(10) . ?
C59 C63 1.528(8) . ?
C37 C42 1.503(8) . ?
C37 C38 1.524(9) . ?
C64 C65 1.544(9) . ?
C19 C20 1.554(11) . ?
C58 C57 1.524(9) . ?
C43 C42 1.316(8) . ?
C71 C76 1.386(10) . ?
C71 C72 1.402(9) . ?
C71 C70 1.509(9) . ?
C49 C45 1.549(9) . ?
C55 C54 1.531(9) . ?
C69 C70 1.520(10) . ?
C65 C66 1.515(11) . ?
C65 C67 1.516(10) . ?
C26 C25 1.509(10) . ?
C26 C89 1.529(9) . ?
C31 C32 1.534(9) . ?
C72 C73 1.380(10) . ?
C32 C86 1.527(9) . ?
C10 C15 1.317(14) . ?
C10 C11 1.349(10) . ?
C10 C9 1.506(9) . ?
C2 C1 1.509(12) . ?
C3 C4 1.535(11) . ?
C52 C50 1.521(10) . ?
C38 C39 1.528(9) . ?
C45 C46 1.505(12) . ?
C54 C87 1.508(12) . ?
C81 C82 1.509(10) . ?
C81 C83 1.540(11) . ?
C76 C75 1.369(10) . ?
C73 C74 1.393(12) . ?
C24 C25 1.518(9) . ?
C87 C53 1.523(12) . ?
C39 C40 1.485(12) . ?
C39 C90 1.515(11) . ?
C86 C35 1.514(12) . ?
C86 C34 1.519(12) . ?
C46 C47 1.496(13) . ?
C46 C48 1.525(11) . ?
C50 C51 1.539(14) . ?
C75 C74 1.378(12) . ?
C20 C22 1.495(12) . ?
C20 C21 1.526(11) . ?
C11 C12 1.378(12) . ?
C60 C61 1.535(12) . ?
C4 C6 1.504(12) . ?
C4 C5 1.531(15) . ?
C62 C61 1.449(13) . ?
C12 C13 1.294(13) . ?
C61 C88 1.526(15) . ?
C15 C14 1.369(17) . ?
C13 C14 1.357(17) . ?

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
C68 N14 C69 120.6(4) . . ?
C36 N7 C37 124.7(4) . . ?
C79 N15 C80 122.7(4) . . ?
C28 N5 C29 120.4(5) . . ?
C23 N4 C24 127.9(5) . . ?
C23 N4 C89 118.8(5) . . ?
C24 N4 C89 111.8(5) . . ?
C30 N6 C31 122.4(4) . . ?
C7 N2 C8 123.4(4) . . ?
C18 N3 C19 120.2(4) . . ?
C58 N12 C59 122.9(5) . . ?
C63 N13 C64 123.4(4) . . ?
C56 N11 C57 122.2(5) . . ?
C2 N1 C3 122.5(5) . . ?
O7 C36 N7 123.4(5) . . ?
O7 C36 C31 121.6(5) . . ?
N7 C36 C31 115.0(4) . . ?
C44 N8 C45 123.1(4) . . ?
C52 N10 C55 119.8(5) . . ?
C52 N10 C53 127.9(6) . . ?
C55 N10 C53 111.8(5) . . ?
O15 C79 N15 122.4(5) . . ?
O15 C79 C78 122.7(5) . . ?
N15 C79 C78 114.9(4) . . ?
O8 C44 N8 123.1(5) . . ?
O8 C44 C43 121.5(5) . . ?
N8 C44 C43 115.4(5) . . ?
C77 C78 C79 122.0(5) . . ?
O11 C56 N11 124.6(6) . . ?
O11 C56 C55 120.0(6) . . ?
N11 C56 C55 115.3(5) . . ?
O4 C23 N4 121.6(5) . . ?
O4 C23 C19 118.7(5) . . ?
N4 C23 C19 119.6(5) . . ?
C78 C77 C69 123.5(5) . . ?
C49 N9 C50 123.3(5) . . ?
O3 C18 N3 123.8(5) . . ?
O3 C18 C17 122.1(5) . . ?
N3 C18 C17 114.0(4) . . ?
O16 C84 N16 123.9(6) . . ?
O16 C84 C80 120.4(6) . . ?
N16 C84 C80 115.7(5) . . ?
O5 C28 N5 124.2(5) . . ?
O5 C28 C89 119.5(5) . . ?
N5 C28 C89 116.2(5) . . ?
N15 C80 C84 110.1(5) . . ?
N15 C80 C81 109.2(5) . . ?
C84 C80 C81 112.3(5) . . ?
O14 C68 N14 123.8(5) . . ?
O14 C68 C64 119.7(5) . . ?
N14 C68 C64 116.5(4) . . ?
O2 C7 N2 123.1(6) . . ?
O2 C7 C3 120.0(5) . . ?
N2 C7 C3 116.8(5) . . ?
N2 C8 C16 108.7(5) . . ?
N2 C8 C9 111.4(5) . . ?
C16 C8 C9 112.3(5) . . ?
C16 C17 C18 120.9(5) . . ?
O6 C30 N6 123.4(5) . . ?
O6 C30 C29 119.6(5) . . ?
N6 C30 C29 116.9(5) . . ?
N12 C59 C60 108.2(5) . . ?
N12 C59 C63 109.5(4) . . ?
C60 C59 C63 113.7(6) . . ?
N7 C37 C42 107.6(5) . . ?
N7 C37 C38 109.6(4) . . ?
C42 C37 C38 112.5(5) . . ?
N13 C64 C68 108.2(5) . . ?
N13 C64 C65 111.5(5) . . ?
C68 C64 C65 109.0(5) . . ?
N3 C19 C23 108.3(4) . . ?
N3 C19 C20 111.9(5) . . ?
C23 C19 C20 107.8(5) . . ?
O12 C58 N12 123.0(6) . . ?
O12 C58 C57 120.7(6) . . ?
N12 C58 C57 116.3(5) . . ?
C42 C43 C44 122.2(5) . . ?
C76 C71 C72 118.1(6) . . ?
C76 C71 C70 122.1(6) . . ?
C72 C71 C70 119.8(6) . . ?
C43 C42 C37 126.9(5) . . ?
O9 C49 N9 123.5(6) . . ?
O9 C49 C45 119.3(7) . . ?
N9 C49 C45 117.1(5) . . ?
N5 C29 C30 115.8(5) . . ?
O13 C63 N13 122.9(5) . . ?
O13 C63 C59 121.2(5) . . ?
N13 C63 C59 115.9(4) . . ?
N10 C55 C56 115.6(5) . . ?
N10 C55 C54 103.6(5) . . ?
C56 C55 C54 110.5(5) . . ?
N14 C69 C77 107.8(5) . . ?
N14 C69 C70 112.4(5) . . ?
C77 C69 C70 115.3(5) . . ?
C66 C65 C67 111.9(6) . . ?
C66 C65 C64 111.0(6) . . ?
C67 C65 C64 110.2(5) . . ?
C25 C26 C89 103.7(5) . . ?
C17 C16 C8 125.0(5) . . ?
N6 C31 C36 108.1(4) . . ?
N6 C31 C32 111.2(5) . . ?
C36 C31 C32 112.9(5) . . ?
C73 C72 C71 120.5(7) . . ?
C86 C32 C31 114.3(5) . . ?
C15 C10 C11 115.0(8) . . ?
C15 C10 C9 122.4(7) . . ?
C11 C10 C9 122.3(6) . . ?
O1 C2 N1 122.6(7) . . ?
O1 C2 C1 120.0(6) . . ?
N1 C2 C1 117.4(6) . . ?
N4 C89 C28 116.5(5) . . ?
N4 C89 C26 102.2(5) . . ?
C28 C89 C26 112.9(5) . . ?
N1 C3 C7 107.9(6) . . ?
N1 C3 C4 113.7(6) . . ?
C7 C3 C4 110.2(5) . . ?
O10 C52 N10 122.6(6) . . ?
O10 C52 C50 118.2(6) . . ?
N10 C52 C50 119.1(6) . . ?
C37 C38 C39 115.3(5) . . ?
C71 C70 C69 114.5(5) . . ?
C10 C9 C8 114.1(5) . . ?
N11 C57 C58 115.5(5) . . ?
N8 C45 C46 113.0(6) . . ?
N8 C45 C49 107.2(5) . . ?
C46 C45 C49 110.9(5) . . ?
C87 C54 C55 103.4(6) . . ?
C82 C81 C83 110.9(6) . . ?
C82 C81 C80 112.2(6) . . ?
C83 C81 C80 109.2(5) . . ?
C75 C76 C71 120.8(7) . . ?
C72 C73 C74 120.7(7) . . ?
N4 C24 C25 103.5(5) . . ?
C54 C87 C53 103.4(6) . . ?
C40 C39 C90 112.4(7) . . ?
C40 C39 C38 112.6(7) . . ?
C90 C39 C38 110.0(6) . . ?
N10 C53 C87 103.0(6) . . ?
C35 C86 C34 110.0(7) . . ?
C35 C86 C32 113.5(6) . . ?
C34 C86 C32 109.3(7) . . ?
C26 C25 C24 102.1(5) . . ?
C47 C46 C45 112.3(6) . . ?
C47 C46 C48 111.1(7) . . ?
C45 C46 C48 109.4(8) . . ?
N9 C50 C52 108.0(5) . . ?
N9 C50 C51 111.6(6) . . ?
C52 C50 C51 108.8(7) . . ?
C76 C75 C74 121.6(7) . . ?
C22 C20 C21 111.8(7) . . ?
C22 C20 C19 114.9(7) . . ?
C21 C20 C19 109.8(7) . . ?
C75 C74 C73 118.2(6) . . ?
C10 C11 C12 121.7(8) . . ?
C59 C60 C61 116.4(6) . . ?
C6 C4 C5 110.0(9) . . ?
C6 C4 C3 110.7(6) . . ?
C5 C4 C3 110.3(7) . . ?
C13 C12 C11 122.1(8) . . ?
C62 C61 C88 112.7(9) . . ?
C62 C61 C60 110.0(8) . . ?
C88 C61 C60 109.5(9) . . ?
C10 C15 C14 123.0(10) . . ?
C12 C13 C14 116.8(9) . . ?
C13 C14 C15 120.5(10) . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_P1
_database_code_depnum_ccdc_archive 'CCDC 1435239'
_audit_update_record             
;
2016-03-03 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Alpha-gamma hybrid peptide'
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H134 N16 O16'
_chemical_formula_sum            'C79 H134 N16 O16'
_chemical_formula_weight         1564.01

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.367(3)
_cell_length_b                   13.818(3)
_cell_length_c                   16.091(5)
_cell_angle_alpha                105.224(6)
_cell_angle_beta                 97.197(6)
_cell_angle_gamma                113.827(4)
_cell_volume                     2342.2(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4937
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      28.24

_exptl_crystal_description       'Rectangular block'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44301
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.923
_reflns_number_total             21007
_reflns_number_gt                14418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.815
_reflns_Friedel_fraction_full    0.853

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 4976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.5(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         21007
_refine_ls_number_parameters     1023
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4884(3) -0.3511(3) 0.8828(2) 0.0417(8) Uani 1 1 d . . . . .
O2 O 0.6404(4) -0.2125(3) 0.6573(3) 0.0838(16) Uani 1 1 d . . . . .
O3 O 0.1771(2) -0.5293(2) 0.34027(19) 0.0339(7) Uani 1 1 d . . . . .
O4 O 0.2496(2) -0.1960(2) 0.26045(19) 0.0327(6) Uani 1 1 d . . . . .
O5 O 0.2193(3) -0.1129(3) 0.0630(2) 0.0401(7) Uani 1 1 d . . . . .
O6 O 0.5963(3) -0.0708(3) 0.1073(2) 0.0432(8) Uani 1 1 d . . . . .
O7 O 0.5110(3) -0.2002(3) 0.3401(2) 0.0480(9) Uani 1 1 d . . . . .
O8 O 0.9635(3) 0.0876(3) 0.6266(2) 0.0454(8) Uani 1 1 d . . . . .
O9 O 0.8286(3) -0.0258(3) 0.8692(2) 0.0383(7) Uani 1 1 d . . . . .
O10 O 1.2655(2) 0.1760(2) 0.99905(19) 0.0306(6) Uani 1 1 d . . . . .
O11 O 1.4536(3) 0.3901(3) 1.2076(2) 0.0405(7) Uani 1 1 d . . . . .
O12 O 1.2984(4) 0.5627(3) 1.0633(2) 0.0491(9) Uani 1 1 d . . . . .
O13 O 1.1474(2) 0.2988(2) 0.8479(2) 0.0370(7) Uani 1 1 d . . . . .
O14 O 1.2818(3) 0.4587(2) 0.6385(2) 0.0380(7) Uani 1 1 d . . . . .
O15 O 0.8912(3) 0.0770(2) 0.3013(2) 0.0381(7) Uani 1 1 d . . . . .
O16 O 0.9860(2) 0.2225(3) 0.1001(2) 0.0404(7) Uani 1 1 d . . . . .
N1 N 0.5992(3) -0.2196(3) 0.8292(3) 0.0473(11) Uani 1 1 d . . . . .
H1 H 0.6680 -0.1618 0.8387 0.057 Uiso 1 1 calc R U . . .
N2 N 0.4958(3) -0.3897(3) 0.6171(3) 0.0386(9) Uani 1 1 d . . . . .
H2 H 0.4430 -0.4386 0.6339 0.046 Uiso 1 1 calc R U . . .
N3 N 0.2576(3) -0.3506(3) 0.3391(2) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.3230 -0.2882 0.3521 0.035 Uiso 1 1 calc R U . . .
N4 N 0.0858(3) -0.3348(3) 0.1528(2) 0.0282(7) Uani 1 1 d . . . . .
N5 N 0.2712(3) -0.2520(3) 0.0632(2) 0.0261(7) Uani 1 1 d . . . . .
H5 H 0.2499 -0.3167 0.0692 0.031 Uiso 1 1 calc R U . . .
N6 N 0.4756(3) -0.1097(3) 0.2002(2) 0.0293(7) Uani 1 1 d . . . . .
H6 H 0.4012 -0.1423 0.2033 0.035 Uiso 1 1 calc R U . . .
N7 N 0.7053(3) -0.1230(3) 0.3285(2) 0.0286(7) Uani 1 1 d . . . . .
H7 H 0.7549 -0.0809 0.3052 0.034 Uiso 1 1 calc R U . . .
N8 N 0.8292(3) 0.0042(3) 0.6984(2) 0.0310(8) Uani 1 1 d . . . . .
H8 H 0.7657 -0.0555 0.6947 0.037 Uiso 1 1 calc R U . . .
N9 N 1.0299(3) 0.0815(3) 0.8932(2) 0.0299(7) Uani 1 1 d . . . . .
H9 H 1.0871 0.1359 0.8843 0.036 Uiso 1 1 calc R U . . .
N10 N 1.1903(3) 0.1186(3) 1.1069(2) 0.0291(7) Uani 1 1 d . . . . .
N11 N 1.2538(3) 0.3458(3) 1.1601(2) 0.0274(7) Uani 1 1 d . . . . .
H11 H 1.1794 0.2940 1.1458 0.033 Uiso 1 1 calc R U . . .
N12 N 1.3199(3) 0.4050(3) 1.0169(2) 0.0244(7) Uani 1 1 d . . . . .
H12 H 1.3144 0.3452 1.0270 0.029 Uiso 1 1 calc R U . . .
N13 N 1.2489(3) 0.4579(3) 0.8184(2) 0.0276(7) Uani 1 1 d . . . . .
H13 H 1.3130 0.5222 0.8364 0.033 Uiso 1 1 calc R U . . .
N14 N 1.1479(3) 0.2793(3) 0.6160(2) 0.0263(7) Uani 1 1 d . . . . .
H14 H 1.0897 0.2360 0.6330 0.032 Uiso 1 1 calc R U . . .
N15 N 0.9600(3) 0.2411(3) 0.2747(2) 0.0361(8) Uani 1 1 d . . . . .
H15 H 1.0184 0.3083 0.2896 0.043 Uiso 1 1 calc R U . . .
N16 N 0.8026(3) 0.0687(3) 0.0525(3) 0.0412(9) Uani 1 1 d . . . . .
H16A H 0.8144 0.0439 0.0013 0.049 Uiso 1 1 calc R U . . .
H16B H 0.7354 0.0311 0.0644 0.049 Uiso 1 1 calc R U . . .
C1 C 0.6974(4) -0.2295(4) 0.9638(3) 0.0413(11) Uani 1 1 d . . . . .
H1A H 0.6823 -0.1982 1.0193 0.062 Uiso 1 1 calc R U . . .
H1B H 0.7657 -0.1722 0.9542 0.062 Uiso 1 1 calc R U . . .
H1C H 0.7156 -0.2902 0.9661 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5860(4) -0.2731(4) 0.8889(3) 0.0362(10) Uani 1 1 d . . . . .
C3 C 0.5040(4) -0.2540(4) 0.7501(3) 0.0463(12) Uani 1 1 d . . . . .
H3A H 0.4320 -0.3209 0.7482 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4663(5) -0.1613(5) 0.7480(4) 0.0568(14) Uani 1 1 d . . . . .
H4 H 0.5382 -0.0952 0.7487 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3677(7) -0.2029(6) 0.6610(5) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.4008 -0.2181 0.6110 0.115 Uiso 1 1 calc R U . . .
H5B H 0.3422 -0.1461 0.6603 0.115 Uiso 1 1 calc R U . . .
H5C H 0.2987 -0.2707 0.6573 0.115 Uiso 1 1 calc R U . . .
C6 C 0.4212(7) -0.1265(6) 0.8298(5) 0.0683(17) Uani 1 1 d . . . . .
H6A H 0.3501 -0.1900 0.8298 0.102 Uiso 1 1 calc R U . . .
H6B H 0.4007 -0.0670 0.8278 0.102 Uiso 1 1 calc R U . . .
H6C H 0.4847 -0.1005 0.8831 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5516(4) -0.2851(4) 0.6703(3) 0.0498(13) Uani 1 1 d . . . . .
C8 C 0.5183(4) -0.4282(4) 0.5303(3) 0.0389(10) Uani 1 1 d . . . . .
H8A H 0.5833 -0.3636 0.5226 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5588(6) -0.5198(6) 0.5214(5) 0.0723(16) Uani 1 1 d . U . . .
H9A H 0.5030 -0.5753 0.5421 0.087 Uiso 1 1 calc R U . . .
H9B H 0.5453 -0.5567 0.4580 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6870(10) -0.4940(10) 0.5664(8) 0.118(2) Uani 1 1 d D U . . .
H10 H 0.6940 -0.5641 0.5469 0.142 Uiso 1 1 calc R U . . .
C11 C 0.7822(14) -0.4084(13) 0.5356(11) 0.167(5) Uani 1 1 d . U . . .
H11A H 0.8078 -0.3335 0.5757 0.251 Uiso 1 1 calc R U . . .
H11B H 0.7465 -0.4152 0.4765 0.251 Uiso 1 1 calc R U . . .
H11C H 0.8517 -0.4230 0.5352 0.251 Uiso 1 1 calc R U . . .
C12 C 0.7081(12) -0.4593(11) 0.6607(8) 0.139(3) Uani 1 1 d D U . . .
H12A H 0.6312 -0.4859 0.6757 0.208 Uiso 1 1 calc R U . . .
H12B H 0.7507 -0.3785 0.6857 0.208 Uiso 1 1 calc R U . . .
H12C H 0.7569 -0.4899 0.6844 0.208 Uiso 1 1 calc R U . . .
C13 C 0.4036(4) -0.4656(4) 0.4617(3) 0.0352(9) Uani 1 1 d . . . . .
H13A H 0.3391 -0.5359 0.4514 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3879(4) -0.4048(3) 0.4146(3) 0.0294(8) Uani 1 1 d . . . . .
H14A H 0.4553 -0.3411 0.4156 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2656(4) -0.4359(4) 0.3603(3) 0.0301(9) Uani 1 1 d . . . . .
C16 C 0.1417(4) -0.3609(4) 0.2952(3) 0.0314(9) Uani 1 1 d . . . . .
H16 H 0.0880 -0.4402 0.2590 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0770(4) -0.3202(4) 0.3618(3) 0.0408(10) Uani 1 1 d . . . . .
H17 H 0.0016 -0.3271 0.3271 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0406(5) -0.3936(5) 0.4195(4) 0.0570(14) Uani 1 1 d . . . . .
H18A H -0.0147 -0.4698 0.3821 0.085 Uiso 1 1 calc R U . . .
H18B H 0.0011 -0.3657 0.4605 0.085 Uiso 1 1 calc R U . . .
H18C H 0.1124 -0.3915 0.4522 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1506(5) -0.1993(5) 0.4224(3) 0.0495(12) Uani 1 1 d . . . . .
H19A H 0.2262 -0.1894 0.4564 0.074 Uiso 1 1 calc R U . . .
H19B H 0.1049 -0.1803 0.4622 0.074 Uiso 1 1 calc R U . . .
H19C H 0.1677 -0.1512 0.3872 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1649(3) -0.2918(4) 0.2342(3) 0.0299(9) Uani 1 1 d . . . . .
C21 C -0.0127(4) -0.4497(4) 0.1071(3) 0.0331(9) Uani 1 1 d . . . . .
H21A H -0.0823 -0.4630 0.1324 0.040 Uiso 1 1 calc R U . . .
H21B H 0.0154 -0.5052 0.1099 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0440(4) -0.4518(4) 0.0128(3) 0.0386(10) Uani 1 1 d . . . . .
H22A H 0.0120 -0.4665 -0.0196 0.046 Uiso 1 1 calc R U . . .
H22B H -0.1271 -0.5087 -0.0190 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0303(4) -0.3351(4) 0.0248(3) 0.0389(10) Uani 1 1 d . . . . .
H23A H -0.1019 -0.3286 0.0385 0.047 Uiso 1 1 calc R U . . .
H23B H -0.0180 -0.3163 -0.0284 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0846(3) -0.2582(4) 0.1046(3) 0.0291(8) Uani 1 1 d . . . . .
H24 H 0.0702 -0.1989 0.1426 0.035 Uiso 1 1 calc R U . . .
C25 C 0.1987(4) -0.2031(4) 0.0751(3) 0.0296(8) Uani 1 1 d . . . . .
C26 C 0.3854(3) -0.1988(4) 0.0404(3) 0.0296(8) Uani 1 1 d . . . . .
H26A H 0.3753 -0.1565 0.0032 0.035 Uiso 1 1 calc R U . . .
H26B H 0.4024 -0.2572 0.0054 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4954(4) -0.1199(4) 0.1202(3) 0.0315(9) Uani 1 1 d . . . . .
C28 C 0.5723(4) -0.0465(4) 0.2835(3) 0.0345(9) Uani 1 1 d . . . . .
H28 H 0.6477 0.0030 0.2724 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5330(4) 0.0235(4) 0.3510(3) 0.0411(10) Uani 1 1 d . . . . .
H29A H 0.4501 -0.0241 0.3512 0.049 Uiso 1 1 calc R U . . .
H29B H 0.5312 0.0834 0.3312 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6139(5) 0.0766(5) 0.4473(3) 0.0544(14) Uani 1 1 d . . . . .
H30 H 0.6181 0.0157 0.4658 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5525(6) 0.1289(9) 0.5076(5) 0.101(3) Uani 1 1 d . . . . .
H31A H 0.6012 0.1605 0.5682 0.151 Uiso 1 1 calc R U . . .
H31B H 0.4727 0.0721 0.5031 0.151 Uiso 1 1 calc R U . . .
H31C H 0.5447 0.1872 0.4896 0.151 Uiso 1 1 calc R U . . .
C32 C 0.7433(5) 0.1619(5) 0.4585(4) 0.0600(15) Uani 1 1 d . . . . .
H32A H 0.7829 0.1258 0.4235 0.090 Uiso 1 1 calc R U . . .
H32B H 0.7877 0.1929 0.5202 0.090 Uiso 1 1 calc R U . . .
H32C H 0.7418 0.2212 0.4387 0.090 Uiso 1 1 calc R U . . .
C33 C 0.5935(3) -0.1311(4) 0.3192(3) 0.0310(9) Uani 1 1 d . . . . .
C34 C 0.7477(3) -0.1824(3) 0.3765(3) 0.0301(9) Uani 1 1 d . . . . .
H34 H 0.6759 -0.2399 0.3853 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8111(4) -0.2421(4) 0.3237(3) 0.0363(10) Uani 1 1 d . . . . .
H35 H 0.8467 -0.2713 0.3629 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7193(5) -0.3419(5) 0.2432(4) 0.0576(14) Uani 1 1 d . . . . .
H36A H 0.6863 -0.3156 0.2018 0.086 Uiso 1 1 calc R U . . .
H36B H 0.6542 -0.3904 0.2620 0.086 Uiso 1 1 calc R U . . .
H36C H 0.7593 -0.3830 0.2148 0.086 Uiso 1 1 calc R U . . .
C37 C 0.9144(5) -0.1645(5) 0.2952(4) 0.0491(12) Uani 1 1 d . . . . .
H37A H 0.9549 -0.2049 0.2669 0.074 Uiso 1 1 calc R U . . .
H37B H 0.9719 -0.1016 0.3467 0.074 Uiso 1 1 calc R U . . .
H37C H 0.8818 -0.1377 0.2540 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8263(3) -0.0969(4) 0.4671(3) 0.0313(9) Uani 1 1 d . . . . .
H38 H 0.9043 -0.0448 0.4697 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7946(4) -0.0894(3) 0.5425(3) 0.0318(9) Uani 1 1 d . . . . .
H39 H 0.7227 -0.1469 0.5437 0.038 Uiso 1 1 calc R U . . .
C40 C 0.8698(3) 0.0081(3) 0.6259(3) 0.0299(9) Uani 1 1 d . . . . .
C41 C 0.8879(3) 0.0971(3) 0.7841(3) 0.0283(8) Uani 1 1 d . . . . .
H41 H 0.9656 0.1531 0.7807 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8085(4) 0.1543(4) 0.8099(3) 0.0356(10) Uani 1 1 d . . . . .
H42 H 0.7338 0.0988 0.8174 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7713(5) 0.1948(5) 0.7366(4) 0.0543(14) Uani 1 1 d . . . . .
H43A H 0.8434 0.2478 0.7269 0.082 Uiso 1 1 calc R U . . .
H43B H 0.7216 0.2306 0.7545 0.082 Uiso 1 1 calc R U . . .
H43C H 0.7256 0.1316 0.6824 0.082 Uiso 1 1 calc R U . . .
C44 C 0.8751(4) 0.2518(4) 0.8987(3) 0.0401(10) Uani 1 1 d . . . . .
H44A H 0.8986 0.2246 0.9434 0.060 Uiso 1 1 calc R U . . .
H44B H 0.8216 0.2832 0.9164 0.060 Uiso 1 1 calc R U . . .
H44C H 0.9468 0.3088 0.8921 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9143(3) 0.0471(3) 0.8531(3) 0.0293(8) Uani 1 1 d . . . . .
C46 C 1.0612(4) 0.0276(4) 0.9529(3) 0.0373(10) Uani 1 1 d . . . . .
H46 H 0.9961 0.0032 0.9830 0.045 Uiso 1 1 calc R U . . .
C47 C 1.0729(6) -0.0734(4) 0.9003(4) 0.0605(17) Uani 1 1 d . . . . .
H47A H 0.9998 -0.1226 0.8528 0.091 Uiso 1 1 calc R U . . .
H47B H 1.0846 -0.1129 0.9388 0.091 Uiso 1 1 calc R U . . .
H47C H 1.1420 -0.0492 0.8756 0.091 Uiso 1 1 calc R U . . .
C48 C 1.1808(4) 0.1136(3) 1.0225(3) 0.0291(8) Uani 1 1 d . . . . .
C49 C 1.1025(4) 0.0433(4) 1.1430(3) 0.0334(9) Uani 1 1 d . . . . .
H49A H 1.0653 -0.0344 1.1030 0.040 Uiso 1 1 calc R U . . .
H49B H 1.0385 0.0651 1.1528 0.040 Uiso 1 1 calc R U . . .
C50 C 1.1810(5) 0.0587(4) 1.2309(3) 0.0425(11) Uani 1 1 d . . . . .
H50A H 1.1331 0.0456 1.2737 0.051 Uiso 1 1 calc R U . . .
H50B H 1.2181 0.0082 1.2220 0.051 Uiso 1 1 calc R U . . .
C51 C 1.2779(5) 0.1812(4) 1.2617(3) 0.0416(11) Uani 1 1 d . . . . .
H51A H 1.3507 0.1937 1.3026 0.050 Uiso 1 1 calc R U . . .
H51B H 1.2468 0.2315 1.2909 0.050 Uiso 1 1 calc R U . . .
C52 C 1.3052(4) 0.1991(3) 1.1754(3) 0.0297(8) Uani 1 1 d . . . . .
H52 H 1.3703 0.1789 1.1631 0.036 Uiso 1 1 calc R U . . .
C53 C 1.3446(3) 0.3216(3) 1.1814(3) 0.0290(8) Uani 1 1 d . . . . .
C54 C 1.2765(4) 0.4568(3) 1.1603(3) 0.0313(9) Uani 1 1 d . . . . .
H54A H 1.3476 0.5120 1.2091 0.038 Uiso 1 1 calc R U . . .
H54B H 1.2070 0.4688 1.1722 0.038 Uiso 1 1 calc R U . . .
C55 C 1.2980(4) 0.4787(3) 1.0750(3) 0.0305(9) Uani 1 1 d . . . . .
C56 C 1.3528(3) 0.4232(3) 0.9370(2) 0.0237(8) Uani 1 1 d . . . . .
H56 H 1.4094 0.5029 0.9508 0.028 Uiso 1 1 calc R U . . .
C57 C 1.4125(3) 0.3501(4) 0.8999(3) 0.0287(8) Uani 1 1 d . . . . .
H57A H 1.4382 0.3672 0.8488 0.034 Uiso 1 1 calc R U . . .
H57B H 1.3512 0.2718 0.8787 0.034 Uiso 1 1 calc R U . . .
C58 C 1.5233(4) 0.3635(4) 0.9653(3) 0.0362(10) Uani 1 1 d . . . . .
H58 H 1.4971 0.3438 1.0162 0.043 Uiso 1 1 calc R U . . .
C59 C 1.5676(5) 0.2827(6) 0.9190(4) 0.0595(15) Uani 1 1 d . . . . .
H59A H 1.5036 0.2069 0.9011 0.089 Uiso 1 1 calc R U . . .
H59B H 1.6377 0.2910 0.9590 0.089 Uiso 1 1 calc R U . . .
H59C H 1.5898 0.2987 0.8673 0.089 Uiso 1 1 calc R U . . .
C60 C 1.6252(4) 0.4849(5) 0.9999(4) 0.0568(14) Uani 1 1 d . . . . .
H60A H 1.6907 0.4922 1.0440 0.085 Uiso 1 1 calc R U . . .
H60B H 1.5934 0.5350 1.0261 0.085 Uiso 1 1 calc R U . . .
H60C H 1.6554 0.5036 0.9512 0.085 Uiso 1 1 calc R U . . .
C61 C 1.2392(3) 0.3886(3) 0.8648(3) 0.0248(8) Uani 1 1 d . . . . .
C62 C 1.1554(3) 0.4287(3) 0.7386(3) 0.0275(8) Uani 1 1 d . . . . .
H62 H 1.0794 0.3662 0.7373 0.033 Uiso 1 1 calc R U . . .
C63 C 1.1303(4) 0.5280(4) 0.7378(3) 0.0362(10) Uani 1 1 d . . . . .
H63 H 1.2069 0.5903 0.7396 0.043 Uiso 1 1 calc R U . . .
C64 C 1.0366(5) 0.4947(5) 0.6508(4) 0.0547(14) Uani 1 1 d . . . . .
H64A H 0.9635 0.4289 0.6448 0.082 Uiso 1 1 calc R U . . .
H64B H 1.0702 0.4787 0.6013 0.082 Uiso 1 1 calc R U . . .
H64C H 1.0173 0.5556 0.6517 0.082 Uiso 1 1 calc R U . . .
C65 C 1.0886(5) 0.5681(5) 0.8186(4) 0.0513(13) Uani 1 1 d . . . . .
H65A H 1.0772 0.6326 0.8176 0.077 Uiso 1 1 calc R U . . .
H65B H 1.1495 0.5884 0.8718 0.077 Uiso 1 1 calc R U . . .
H65C H 1.0126 0.5088 0.8176 0.077 Uiso 1 1 calc R U . . .
C66 C 1.1992(3) 0.3893(3) 0.6587(3) 0.0248(8) Uani 1 1 d . . . . .
C67 C 1.1858(4) 0.2280(3) 0.5410(3) 0.0305(9) Uani 1 1 d . . . . .
H67 H 1.2598 0.2864 0.5354 0.037 Uiso 1 1 calc R U . . .
C68 C 1.2152(4) 0.1360(4) 0.5575(3) 0.0336(9) Uani 1 1 d . . . . .
H68A H 1.1390 0.0720 0.5519 0.040 Uiso 1 1 calc R U . . .
H68B H 1.2510 0.1112 0.5112 0.040 Uiso 1 1 calc R U . . .
C69 C 1.3021(4) 0.1708(4) 0.6481(3) 0.0362(10) Uani 1 1 d . . . . .
H69 H 1.2648 0.1947 0.6945 0.043 Uiso 1 1 calc R U . . .
C70 C 1.3180(5) 0.0724(5) 0.6585(4) 0.0497(12) Uani 1 1 d . . . . .
H70A H 1.2405 0.0145 0.6569 0.075 Uiso 1 1 calc R U . . .
H70B H 1.3754 0.0961 0.7146 0.075 Uiso 1 1 calc R U . . .
H70C H 1.3481 0.0434 0.6107 0.075 Uiso 1 1 calc R U . . .
C71 C 1.4242(4) 0.2701(4) 0.6604(3) 0.0418(11) Uani 1 1 d . . . . .
H71A H 1.4837 0.2781 0.7096 0.063 Uiso 1 1 calc R U . . .
H71B H 1.4148 0.3377 0.6725 0.063 Uiso 1 1 calc R U . . .
H71C H 1.4512 0.2571 0.6070 0.063 Uiso 1 1 calc R U . . .
C72 C 1.0862(4) 0.1809(4) 0.4564(3) 0.0333(9) Uani 1 1 d . . . . .
H72 H 1.0249 0.1080 0.4431 0.040 Uiso 1 1 calc R U . . .
C73 C 1.0763(3) 0.2311(3) 0.3994(3) 0.0295(8) Uani 1 1 d . . . . .
H73 H 1.1376 0.3025 0.4079 0.035 Uiso 1 1 calc R U . . .
C74 C 0.9688(3) 0.1755(3) 0.3217(3) 0.0287(8) Uani 1 1 d . . . . .
C75 C 0.8565(4) 0.2028(4) 0.2004(3) 0.0404(11) Uani 1 1 d . . . . .
H75 H 0.7875 0.1382 0.2046 0.049 Uiso 1 1 calc R U . . .
C76 C 0.8187(5) 0.2979(5) 0.2042(4) 0.0538(13) Uani 1 1 d . . . . .
H76 H 0.8927 0.3668 0.2126 0.065 Uiso 1 1 calc R U . . .
C77 C 0.7292(6) 0.2722(7) 0.1196(4) 0.0716(18) Uani 1 1 d . . . . .
H77A H 0.6564 0.2040 0.1092 0.107 Uiso 1 1 calc R U . . .
H77B H 0.7654 0.2630 0.0705 0.107 Uiso 1 1 calc R U . . .
H77C H 0.7088 0.3332 0.1251 0.107 Uiso 1 1 calc R U . . .
C78 C 0.7677(6) 0.3200(6) 0.2838(4) 0.0713(17) Uani 1 1 d . . . . .
H78A H 0.7547 0.3853 0.2902 0.107 Uiso 1 1 calc R U . . .
H78B H 0.8247 0.3329 0.3367 0.107 Uiso 1 1 calc R U . . .
H78C H 0.6913 0.2559 0.2749 0.107 Uiso 1 1 calc R U . . .
C79 C 0.8881(4) 0.1650(4) 0.1132(3) 0.0346(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.222(5) . ?
O2 C7 1.239(5) . ?
O3 C15 1.233(5) . ?
O4 C20 1.225(5) . ?
O5 C25 1.241(5) . ?
O6 C27 1.231(5) . ?
O7 C33 1.239(4) . ?
O8 C40 1.229(5) . ?
O9 C45 1.245(4) . ?
O10 C48 1.235(5) . ?
O11 C53 1.228(5) . ?
O12 C55 1.222(5) . ?
O13 C61 1.229(4) . ?
O14 C66 1.234(4) . ?
O15 C74 1.229(5) . ?
O16 C79 1.231(5) . ?
N1 C2 1.346(5) . ?
N1 C3 1.445(6) . ?
N1 H1 0.8600 . ?
N2 C7 1.301(7) . ?
N2 C8 1.463(6) . ?
N2 H2 0.8600 . ?
N3 C15 1.347(5) . ?
N3 C16 1.450(5) . ?
N3 H3 0.8600 . ?
N4 C20 1.352(5) . ?
N4 C21 1.465(5) . ?
N4 C24 1.471(5) . ?
N5 C25 1.327(5) . ?
N5 C26 1.451(5) . ?
N5 H5 0.8600 . ?
N6 C27 1.322(5) . ?
N6 C28 1.460(5) . ?
N6 H6 0.8600 . ?
N7 C33 1.326(5) . ?
N7 C34 1.457(5) . ?
N7 H7 0.8600 . ?
N8 C40 1.331(5) . ?
N8 C41 1.464(5) . ?
N8 H8 0.8600 . ?
N9 C45 1.321(5) . ?
N9 C46 1.463(5) . ?
N9 H9 0.8600 . ?
N10 C48 1.330(5) . ?
N10 C52 1.468(5) . ?
N10 C49 1.471(5) . ?
N11 C53 1.326(5) . ?
N11 C54 1.443(5) . ?
N11 H11 0.8600 . ?
N12 C55 1.331(5) . ?
N12 C56 1.450(5) . ?
N12 H12 0.8600 . ?
N13 C61 1.338(5) . ?
N13 C62 1.460(5) . ?
N13 H13 0.8600 . ?
N14 C66 1.322(5) . ?
N14 C67 1.462(5) . ?
N14 H14 0.8600 . ?
N15 C74 1.350(5) . ?
N15 C75 1.445(5) . ?
N15 H15 0.8600 . ?
N16 C79 1.329(6) . ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
C1 C2 1.498(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C7 1.512(7) . ?
C3 C4 1.536(8) . ?
C3 H3A 0.9800 . ?
C4 C6 1.530(9) . ?
C4 C5 1.536(8) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 C13 1.487(6) . ?
C8 C9 1.520(8) . ?
C8 H8A 0.9800 . ?
C9 C10 1.512(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.421(14) . ?
C10 C11 1.536(16) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.322(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.477(6) . ?
C14 H14A 0.9300 . ?
C16 C20 1.516(6) . ?
C16 C17 1.539(6) . ?
C16 H16 0.9800 . ?
C17 C19 1.504(7) . ?
C17 C18 1.524(7) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.508(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.508(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.550(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.510(5) . ?
C24 H24 0.9800 . ?
C26 C27 1.522(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.520(7) . ?
C28 C33 1.526(6) . ?
C28 H28 0.9800 . ?
C29 C30 1.537(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C32 1.509(8) . ?
C30 C31 1.516(9) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C38 1.509(6) . ?
C34 C35 1.530(6) . ?
C34 H34 0.9800 . ?
C35 C37 1.513(6) . ?
C35 C36 1.516(7) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.312(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.486(6) . ?
C39 H39 0.9300 . ?
C41 C45 1.519(5) . ?
C41 C42 1.522(6) . ?
C41 H41 0.9800 . ?
C42 C44 1.527(7) . ?
C42 C43 1.528(7) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C47 1.504(8) . ?
C46 C48 1.523(6) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 C50 1.522(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.522(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.527(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.532(6) . ?
C52 H52 0.9800 . ?
C54 C55 1.514(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 C61 1.519(5) . ?
C56 C57 1.522(6) . ?
C56 H56 0.9800 . ?
C57 C58 1.534(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.503(7) . ?
C58 C60 1.529(7) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 C66 1.512(6) . ?
C62 C63 1.527(6) . ?
C62 H62 0.9800 . ?
C63 C65 1.510(7) . ?
C63 C64 1.529(7) . ?
C63 H63 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C67 C72 1.504(5) . ?
C67 C68 1.531(6) . ?
C67 H67 0.9800 . ?
C68 C69 1.528(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.498(7) . ?
C69 C71 1.519(6) . ?
C69 H69 0.9800 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.309(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.474(5) . ?
C73 H73 0.9300 . ?
C75 C79 1.520(7) . ?
C75 C76 1.551(8) . ?
C75 H75 0.9800 . ?
C76 C77 1.502(8) . ?
C76 C78 1.510(8) . ?
C76 H76 0.9800 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 123.5(4) . . ?
C2 N1 H1 118.2 . . ?
C3 N1 H1 118.2 . . ?
C7 N2 C8 123.3(4) . . ?
C7 N2 H2 118.3 . . ?
C8 N2 H2 118.3 . . ?
C15 N3 C16 121.8(3) . . ?
C15 N3 H3 119.1 . . ?
C16 N3 H3 119.1 . . ?
C20 N4 C21 128.3(3) . . ?
C20 N4 C24 119.0(3) . . ?
C21 N4 C24 112.4(3) . . ?
C25 N5 C26 121.6(3) . . ?
C25 N5 H5 119.2 . . ?
C26 N5 H5 119.2 . . ?
C27 N6 C28 124.0(3) . . ?
C27 N6 H6 118.0 . . ?
C28 N6 H6 118.0 . . ?
C33 N7 C34 122.9(3) . . ?
C33 N7 H7 118.5 . . ?
C34 N7 H7 118.5 . . ?
C40 N8 C41 122.9(3) . . ?
C40 N8 H8 118.6 . . ?
C41 N8 H8 118.6 . . ?
C45 N9 C46 120.4(3) . . ?
C45 N9 H9 119.8 . . ?
C46 N9 H9 119.8 . . ?
C48 N10 C52 119.9(3) . . ?
C48 N10 C49 128.0(3) . . ?
C52 N10 C49 111.7(3) . . ?
C53 N11 C54 121.7(3) . . ?
C53 N11 H11 119.2 . . ?
C54 N11 H11 119.2 . . ?
C55 N12 C56 121.3(3) . . ?
C55 N12 H12 119.3 . . ?
C56 N12 H12 119.3 . . ?
C61 N13 C62 122.7(3) . . ?
C61 N13 H13 118.6 . . ?
C62 N13 H13 118.6 . . ?
C66 N14 C67 123.0(3) . . ?
C66 N14 H14 118.5 . . ?
C67 N14 H14 118.5 . . ?
C74 N15 C75 122.6(4) . . ?
C74 N15 H15 118.7 . . ?
C75 N15 H15 118.7 . . ?
C79 N16 H16A 120.0 . . ?
C79 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 121.7(4) . . ?
O1 C2 C1 122.4(4) . . ?
N1 C2 C1 115.9(4) . . ?
N1 C3 C7 107.4(4) . . ?
N1 C3 C4 112.4(4) . . ?
C7 C3 C4 110.5(4) . . ?
N1 C3 H3A 108.8 . . ?
C7 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C6 C4 C3 111.1(4) . . ?
C6 C4 C5 111.3(6) . . ?
C3 C4 C5 109.2(5) . . ?
C6 C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 N2 122.3(5) . . ?
O2 C7 C3 120.3(5) . . ?
N2 C7 C3 117.4(4) . . ?
N2 C8 C13 106.6(4) . . ?
N2 C8 C9 113.1(4) . . ?
C13 C8 C9 112.4(5) . . ?
N2 C8 H8A 108.2 . . ?
C13 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C10 C9 C8 121.9(7) . . ?
C10 C9 H9A 106.9 . . ?
C8 C9 H9A 106.9 . . ?
C10 C9 H9B 106.9 . . ?
C8 C9 H9B 106.9 . . ?
H9A C9 H9B 106.7 . . ?
C12 C10 C9 111.3(10) . . ?
C12 C10 C11 112.8(11) . . ?
C9 C10 C11 110.6(9) . . ?
C12 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 123.9(4) . . ?
C14 C13 H13A 118.0 . . ?
C8 C13 H13A 118.0 . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
O3 C15 N3 122.8(4) . . ?
O3 C15 C14 123.3(4) . . ?
N3 C15 C14 113.7(3) . . ?
N3 C16 C20 108.7(3) . . ?
N3 C16 C17 112.5(4) . . ?
C20 C16 C17 109.1(4) . . ?
N3 C16 H16 108.8 . . ?
C20 C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C19 C17 C18 108.3(4) . . ?
C19 C17 C16 114.3(4) . . ?
C18 C17 C16 111.5(4) . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C16 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 N4 120.7(4) . . ?
O4 C20 C16 120.4(4) . . ?
N4 C20 C16 118.7(3) . . ?
N4 C21 C22 102.1(3) . . ?
N4 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
N4 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 103.6(4) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 103.5(3) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
N4 C24 C25 116.1(3) . . ?
N4 C24 C23 102.5(3) . . ?
C25 C24 C23 112.5(3) . . ?
N4 C24 H24 108.5 . . ?
C25 C24 H24 108.5 . . ?
C23 C24 H24 108.5 . . ?
O5 C25 N5 123.2(4) . . ?
O5 C25 C24 117.2(4) . . ?
N5 C25 C24 119.6(3) . . ?
N5 C26 C27 114.6(3) . . ?
N5 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
N5 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O6 C27 N6 124.0(4) . . ?
O6 C27 C26 119.2(4) . . ?
N6 C27 C26 116.8(3) . . ?
N6 C28 C29 109.9(3) . . ?
N6 C28 C33 107.9(3) . . ?
C29 C28 C33 109.6(4) . . ?
N6 C28 H28 109.8 . . ?
C29 C28 H28 109.8 . . ?
C33 C28 H28 109.8 . . ?
C28 C29 C30 115.8(4) . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C32 C30 C31 110.7(5) . . ?
C32 C30 C29 114.1(4) . . ?
C31 C30 C29 108.8(4) . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C29 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 N7 123.1(4) . . ?
O7 C33 C28 120.9(4) . . ?
N7 C33 C28 116.0(3) . . ?
N7 C34 C38 106.5(3) . . ?
N7 C34 C35 111.9(3) . . ?
C38 C34 C35 114.6(3) . . ?
N7 C34 H34 107.9 . . ?
C38 C34 H34 107.9 . . ?
C35 C34 H34 107.9 . . ?
C37 C35 C36 110.2(4) . . ?
C37 C35 C34 113.2(4) . . ?
C36 C35 C34 110.8(4) . . ?
C37 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
C34 C35 H35 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C34 126.0(3) . . ?
C39 C38 H38 117.0 . . ?
C34 C38 H38 117.0 . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
O8 C40 N8 122.7(4) . . ?
O8 C40 C39 121.0(4) . . ?
N8 C40 C39 116.3(3) . . ?
N8 C41 C45 106.5(3) . . ?
N8 C41 C42 112.6(3) . . ?
C45 C41 C42 110.7(3) . . ?
N8 C41 H41 109.0 . . ?
C45 C41 H41 109.0 . . ?
C42 C41 H41 109.0 . . ?
C41 C42 C44 110.4(3) . . ?
C41 C42 C43 111.1(4) . . ?
C44 C42 C43 110.9(4) . . ?
C41 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 N9 121.6(4) . . ?
O9 C45 C41 120.3(3) . . ?
N9 C45 C41 118.1(3) . . ?
N9 C46 C47 110.1(4) . . ?
N9 C46 C48 108.6(3) . . ?
C47 C46 C48 110.9(4) . . ?
N9 C46 H46 109.1 . . ?
C47 C46 H46 109.1 . . ?
C48 C46 H46 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 N10 122.1(4) . . ?
O10 C48 C46 119.3(4) . . ?
N10 C48 C46 118.6(4) . . ?
N10 C49 C50 103.5(3) . . ?
N10 C49 H49A 111.1 . . ?
C50 C49 H49A 111.1 . . ?
N10 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.0 . . ?
C51 C50 C49 103.2(3) . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C50 C51 C52 103.8(4) . . ?
C50 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
N10 C52 C51 103.8(3) . . ?
N10 C52 C53 113.2(3) . . ?
C51 C52 C53 111.6(4) . . ?
N10 C52 H52 109.3 . . ?
C51 C52 H52 109.3 . . ?
C53 C52 H52 109.3 . . ?
O11 C53 N11 124.8(4) . . ?
O11 C53 C52 119.9(4) . . ?
N11 C53 C52 115.2(3) . . ?
N11 C54 C55 115.4(3) . . ?
N11 C54 H54A 108.4 . . ?
C55 C54 H54A 108.4 . . ?
N11 C54 H54B 108.4 . . ?
C55 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
O12 C55 N12 123.1(4) . . ?
O12 C55 C54 120.0(4) . . ?
N12 C55 C54 116.8(3) . . ?
N12 C56 C61 110.5(3) . . ?
N12 C56 C57 109.9(3) . . ?
C61 C56 C57 106.9(3) . . ?
N12 C56 H56 109.8 . . ?
C61 C56 H56 109.8 . . ?
C57 C56 H56 109.8 . . ?
C56 C57 C58 115.8(3) . . ?
C56 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
C56 C57 H57B 108.3 . . ?
C58 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C60 111.1(4) . . ?
C59 C58 C57 108.7(4) . . ?
C60 C58 C57 111.1(4) . . ?
C59 C58 H58 108.6 . . ?
C60 C58 H58 108.6 . . ?
C57 C58 H58 108.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C61 N13 123.2(3) . . ?
O13 C61 C56 120.7(3) . . ?
N13 C61 C56 116.0(3) . . ?
N13 C62 C66 107.3(3) . . ?
N13 C62 C63 111.7(3) . . ?
C66 C62 C63 111.8(3) . . ?
N13 C62 H62 108.7 . . ?
C66 C62 H62 108.7 . . ?
C63 C62 H62 108.7 . . ?
C65 C63 C62 111.4(4) . . ?
C65 C63 C64 111.7(4) . . ?
C62 C63 C64 109.4(4) . . ?
C65 C63 H63 108.0 . . ?
C62 C63 H63 108.0 . . ?
C64 C63 H63 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O14 C66 N14 123.6(4) . . ?
O14 C66 C62 119.8(3) . . ?
N14 C66 C62 116.6(3) . . ?
N14 C67 C72 109.4(3) . . ?
N14 C67 C68 110.5(3) . . ?
C72 C67 C68 111.0(3) . . ?
N14 C67 H67 108.6 . . ?
C72 C67 H67 108.6 . . ?
C68 C67 H67 108.6 . . ?
C69 C68 C67 115.3(4) . . ?
C69 C68 H68A 108.5 . . ?
C67 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C67 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C70 C69 C71 111.7(4) . . ?
C70 C69 C68 110.3(4) . . ?
C71 C69 C68 111.0(4) . . ?
C70 C69 H69 107.9 . . ?
C71 C69 H69 107.9 . . ?
C68 C69 H69 107.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C67 127.3(4) . . ?
C73 C72 H72 116.4 . . ?
C67 C72 H72 116.4 . . ?
C72 C73 C74 120.6(4) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
O15 C74 N15 121.9(4) . . ?
O15 C74 C73 122.9(4) . . ?
N15 C74 C73 115.2(3) . . ?
N15 C75 C79 109.7(4) . . ?
N15 C75 C76 110.1(4) . . ?
C79 C75 C76 111.2(4) . . ?
N15 C75 H75 108.6 . . ?
C79 C75 H75 108.6 . . ?
C76 C75 H75 108.6 . . ?
C77 C76 C78 110.9(5) . . ?
C77 C76 C75 112.5(5) . . ?
C78 C76 C75 110.0(5) . . ?
C77 C76 H76 107.8 . . ?
C78 C76 H76 107.8 . . ?
C75 C76 H76 107.8 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O16 C79 N16 123.0(4) . . ?
O16 C79 C75 121.3(4) . . ?
N16 C79 C75 115.7(4) . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-3

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.053 0.831 0.679 68 8 ' '
2 0.427 0.057 1.011 23 2 ' '
3 0.450 0.882 0.506 8 1 ' '
4 0.576 0.940 0.595 10 1 ' '
5 0.628 0.098 0.940 8 0 ' '
6 0.798 0.550 0.836 30 4 ' '
_platon_squeeze_details          
;
The SQUEEZE routine of the program PLATON was used

in order to eliminate the contribution of disordered solvents molecules,

thereby a final model based only on the ordered part of the crystal structure

was obtained.



The SQUEEZE routine suggested that

a total potential solvent area volume of 147.5Ang³[6.3% of cell volume],

and a void electron population of 17 per cell.



Refinement after the SQUEEZE routine gave significantly improved R values.

[R values before SQUEEZE]

R1 = 0.075, wR2 = 0.1732 for >2sigma(I) data

R1 = 0.1056, wR2 = 0.1939, GooF = S = 1.014 for all data

( 21007 data and 5 restraint / 1009 parameters)

;
