# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_NC1-S
_database_code_depnum_ccdc_archive 'CCDC 1573819'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.	2020-03-12 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         'C84 H90 N12 O6'
_chemical_formula_sum            'C84 H90 N12 O6'
_chemical_formula_weight         1363.67

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   24.951(3)
_cell_length_b                   24.951(3)
_cell_length_c                   34.647(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21570(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.2845
_cell_measurement_theta_max      22.8785

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.840
_exptl_crystal_F_000             5808
_exptl_transmission_factor_min   0.994
_exptl_transmission_factor_max   0.995
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.054
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'synchrotron Monochr'
_diffrn_source                   'Sychrotron X-Ray'
_diffrn_measurement_device_type  'MarCCD mx300'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            281054
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.2015
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.006
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18993
_reflns_number_gt                15461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       BLUICE
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+35.3747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         18993
_refine_ls_number_parameters     923
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1126
_refine_ls_wR_factor_ref         0.2831
_refine_ls_wR_factor_gt          0.2724
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.151
_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
C1 C 0.4185(3) 0.1965(3) 0.2552(2) 0.060(2) Uani 1 1 d D . . . .
C2 C 0.4154(3) 0.2468(3) 0.2440(2) 0.062(2) Uani 1 1 d D . . . .
C3 C 0.4552(3) 0.2676(3) 0.2241(2) 0.0500(18) Uani 1 1 d D . . . .
H3 H 0.4525 0.3039 0.2162 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4994(3) 0.2401(3) 0.2143(2) 0.0516(19) Uani 1 1 d D . . . .
C5 C 0.5014(3) 0.1907(3) 0.2281(2) 0.057(2) Uani 1 1 d D . . . .
H5 H 0.5326 0.1701 0.2229 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4627(3) 0.1679(3) 0.2488(2) 0.054(2) Uani 1 1 d D . . . .
C7 C 0.5374(3) 0.2599(3) 0.1934(2) 0.0489(18) Uani 1 1 d D . . . .
C8 C 0.5311(3) 0.3054(3) 0.17369(19) 0.0499(19) Uani 1 1 d D . . . .
H8 H 0.4978 0.3237 0.1752 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5697(3) 0.3257(3) 0.1522(2) 0.0555(18) Uani 1 1 d D U . . .
C10 C 0.6155(3) 0.2995(3) 0.1493(2) 0.0544(18) Uani 1 1 d D U . . .
C11 C 0.6236(3) 0.2535(3) 0.16876(18) 0.0439(17) Uani 1 1 d D . . . .
C12 C 0.5851(3) 0.2358(3) 0.19075(19) 0.0498(19) Uani 1 1 d D . . . .
H12 H 0.5913 0.2044 0.2056 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3699(3) 0.2738(4) 0.2501(2) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.3387 0.2540 0.2568 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3144(4) 0.3396(4) 0.2497(2) 0.070(3) Uani 1 1 d . . . . .
H14 H 0.2874 0.3103 0.2526 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3072(4) 0.3705(4) 0.2147(2) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.3360 0.3979 0.2108 0.087 Uiso 1 1 calc R U . . .
C16 C 0.2536(4) 0.3941(5) 0.2155(3) 0.086(3) Uani 1 1 d . . . . .
H16A H 0.2477 0.4154 0.1918 0.103 Uiso 1 1 calc R U . . .
H16B H 0.2264 0.3652 0.2163 0.103 Uiso 1 1 calc R U . . .
C17 C 0.2481(5) 0.4273(5) 0.2483(3) 0.093(3) Uani 1 1 d . . . . .
H17A H 0.2724 0.4585 0.2456 0.111 Uiso 1 1 calc R U . . .
H17B H 0.2109 0.4411 0.2494 0.111 Uiso 1 1 calc R U . . .
C18 C 0.2593(6) 0.4018(7) 0.2815(4) 0.128(6) Uani 1 1 d . . . . .
H18A H 0.2317 0.3741 0.2863 0.153 Uiso 1 1 calc R U . . .
H18B H 0.2582 0.4277 0.3031 0.153 Uiso 1 1 calc R U . . .
C19 C 0.3130(5) 0.3762(6) 0.2799(4) 0.109(5) Uani 1 1 d . . . . .
H19A H 0.3409 0.4039 0.2760 0.131 Uiso 1 1 calc R U . . .
H19B H 0.3205 0.3576 0.3046 0.131 Uiso 1 1 calc R U . . .
C20 C 0.3454(4) 0.3305(3) 0.1638(2) 0.0515(19) Uani 1 1 d . . . . .
H20 H 0.3736 0.3557 0.1672 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3484(3) 0.2937(3) 0.1359(2) 0.0528(19) Uani 1 1 d D . . . .
C22 C 0.3097(3) 0.2589(3) 0.1295(2) 0.0521(19) Uani 1 1 d D . . . .
C23 C 0.3137(3) 0.2241(3) 0.10026(18) 0.0464(17) Uani 1 1 d D . . . .
C24 C 0.3559(3) 0.2283(3) 0.0786(2) 0.0482(18) Uani 1 1 d D . . . .
H24 H 0.3583 0.2055 0.0567 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3957(3) 0.2618(3) 0.08477(19) 0.0462(17) Uani 1 1 d D . . . .
C26 C 0.3914(3) 0.2955(3) 0.1143(2) 0.0524(19) Uani 1 1 d D . . . .
H26 H 0.4191 0.3205 0.1196 0.063 Uiso 1 1 calc R U . . .
C27 C 0.4376(3) 0.2645(3) 0.0616(2) 0.0512(19) Uani 1 1 d D . . . .
C28 C 0.4530(3) 0.2245(3) 0.03923(19) 0.0472(17) Uani 1 1 d D . . . .
H28 H 0.4324 0.1925 0.0401 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4940(3) 0.2256(3) 0.0162(2) 0.0531(19) Uani 1 1 d D . . . .
C30 C 0.5224(3) 0.2698(3) 0.0139(2) 0.057(2) Uani 1 1 d D . . . .
C31 C 0.5103(3) 0.3121(3) 0.0368(2) 0.0502(18) Uani 1 1 d D . . . .
C32 C 0.4679(3) 0.3089(3) 0.0590(2) 0.061(2) Uani 1 1 d D . . . .
H32 H 0.4582 0.3393 0.0739 0.073 Uiso 1 1 calc R U . . .
C33 C 0.2776(3) 0.1884(3) 0.0943(2) 0.0519(19) Uani 1 1 d . . . . .
H33 H 0.2492 0.1866 0.1125 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2353(3) 0.1199(3) 0.06787(19) 0.0496(19) Uani 1 1 d D . . . .
H34 H 0.2196 0.1178 0.0944 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2550(3) 0.0699(3) 0.0583(2) 0.0478(18) Uani 1 1 d . . . . .
H35 H 0.2723 0.0721 0.0323 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2155(3) 0.0300(4) 0.0574(2) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.2020 0.0231 0.0838 0.064 Uiso 1 1 calc R U . . .
H36B H 0.2308 -0.0037 0.0471 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1722(3) 0.0483(5) 0.0328(3) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.1848 0.0492 0.0057 0.085 Uiso 1 1 calc R U . . .
H37B H 0.1422 0.0224 0.0343 0.085 Uiso 1 1 calc R U . . .
C38 C 0.1544(3) 0.0969(4) 0.0427(2) 0.058(2) Uani 1 1 d . . . . .
H38A H 0.1392 0.0952 0.0690 0.070 Uiso 1 1 calc R U . . .
H38B H 0.1252 0.1073 0.0249 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1938(3) 0.1356(4) 0.04171(19) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.1788 0.1707 0.0495 0.063 Uiso 1 1 calc R U . . .
H39B H 0.2084 0.1389 0.0153 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3402(3) 0.0578(3) 0.07771(19) 0.0442(16) Uani 1 1 d . . . . .
H40 H 0.3508 0.0664 0.0521 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3769(3) 0.0491(3) 0.10332(18) 0.0483(18) Uani 1 1 d D . . . .
C42 C 0.3650(3) 0.0345(3) 0.13958(17) 0.0502(19) Uani 1 1 d D . . . .
C43 C 0.4025(3) 0.0284(3) 0.1655(2) 0.0530(19) Uani 1 1 d D . . . .
C44 C 0.4514(3) 0.0318(4) 0.1536(2) 0.060(2) Uani 1 1 d D . . . .
H44 H 0.4788 0.0224 0.1714 0.072 Uiso 1 1 calc DR U . . .
C45 C 0.4668(3) 0.0475(3) 0.11865(18) 0.0418(16) Uani 1 1 d D . . . .
C46 C 0.4272(2) 0.0540(3) 0.09423(18) 0.0454(17) Uani 1 1 d D . . . .
H46 H 0.4358 0.0627 0.0683 0.054 Uiso 1 1 calc DR U . . .
C47 C 0.5166(3) 0.0595(3) 0.10937(19) 0.055(2) Uani 1 1 d D . . . .
C48 C 0.5345(3) 0.0687(3) 0.07406(19) 0.0527(19) Uani 1 1 d D . . . .
H48 H 0.5094 0.0660 0.0535 0.063 Uiso 1 1 calc DR U . . .
C49 C 0.5836(3) 0.0813(3) 0.0650(2) 0.0543(19) Uani 1 1 d D . . . .
C50 C 0.6185(3) 0.0853(3) 0.09330(18) 0.0505(19) Uani 1 1 d D . . . .
C51 C 0.6038(3) 0.0757(3) 0.12967(17) 0.0434(17) Uani 1 1 d D . . . .
C52 C 0.5546(3) 0.0645(3) 0.13640(19) 0.0460(17) Uani 1 1 d D . . . .
H52 H 0.5443 0.0594 0.1625 0.055 Uiso 1 1 calc DR U . . .
C53 C 0.3890(4) 0.0202(4) 0.2027(2) 0.063(2) Uani 1 1 d . . . . .
H53 H 0.3523 0.0179 0.2096 0.075 Uiso 1 1 calc R U . . .
C54 C 0.4041(3) 0.0117(4) 0.2642(2) 0.057(2) Uani 1 1 d . . . . .
H54 H 0.3665 0.0253 0.2654 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4383(4) 0.0441(4) 0.2877(2) 0.068(3) Uani 1 1 d D . . . .
H55 H 0.4767 0.0333 0.2847 0.081 Uiso 1 1 calc R U . . .
C56 C 0.4210(4) 0.0384(5) 0.3278(2) 0.074(3) Uani 1 1 d . . . . .
H56A H 0.4452 0.0594 0.3446 0.089 Uiso 1 1 calc R U . . .
H56B H 0.3845 0.0535 0.3305 0.089 Uiso 1 1 calc R U . . .
C57 C 0.4205(4) -0.0118(4) 0.3397(3) 0.070(2) Uani 1 1 d . . . . .
H57A H 0.4050 -0.0132 0.3660 0.084 Uiso 1 1 calc R U . . .
H57B H 0.4579 -0.0249 0.3413 0.084 Uiso 1 1 calc R U . . .
C58 C 0.3917(4) -0.0454(5) 0.3159(2) 0.074(3) Uani 1 1 d . . . . .
H58A H 0.3530 -0.0375 0.3189 0.089 Uiso 1 1 calc R U . . .
H58B H 0.3977 -0.0829 0.3240 0.089 Uiso 1 1 calc R U . . .
C59 C 0.4062(4) -0.0397(4) 0.2760(3) 0.077(3) Uani 1 1 d . . . . .
H59A H 0.4430 -0.0537 0.2721 0.093 Uiso 1 1 calc R U . . .
H59B H 0.3816 -0.0615 0.2600 0.093 Uiso 1 1 calc R U . . .
C60 C 0.4672(4) 0.1190(3) 0.2612(2) 0.055(2) Uani 1 1 d . . . . .
H60 H 0.4997 0.0999 0.2572 0.066 Uiso 1 1 calc R U . . .
C61 C 0.5984(3) 0.0950(4) 0.0295(2) 0.059(2) Uani 1 1 d . . . . .
H61 H 0.6321 0.1122 0.0267 0.071 Uiso 1 1 calc R U . . .
C62 C 0.5956(3) 0.1111(4) -0.03142(19) 0.055(2) Uani 1 1 d . . . . .
H62 H 0.6267 0.1346 -0.0244 0.066 Uiso 1 1 calc R U . . .
C63 C 0.5551(3) 0.1418(3) -0.0502(2) 0.053(2) Uani 1 1 d . . . . .
H63 H 0.5225 0.1196 -0.0555 0.064 Uiso 1 1 calc R U . . .
C64 C 0.5765(4) 0.1645(4) -0.0854(2) 0.066(2) Uani 1 1 d . . . . .
H64A H 0.5480 0.1849 -0.0988 0.079 Uiso 1 1 calc R U . . .
H64B H 0.6059 0.1897 -0.0790 0.079 Uiso 1 1 calc R U . . .
C65 C 0.5959(5) 0.1243(5) -0.1098(3) 0.082(3) Uani 1 1 d . . . . .
H65A H 0.6127 0.1406 -0.1328 0.099 Uiso 1 1 calc R U . . .
H65B H 0.5659 0.1013 -0.1185 0.099 Uiso 1 1 calc R U . . .
C66 C 0.6344(4) 0.0926(4) -0.0898(2) 0.071(3) Uani 1 1 d . . . . .
H66A H 0.6477 0.0639 -0.1070 0.085 Uiso 1 1 calc R U . . .
H66B H 0.6653 0.1152 -0.0823 0.085 Uiso 1 1 calc R U . . .
C67 C 0.6123(4) 0.0704(4) -0.0578(2) 0.066(3) Uani 1 1 d . . . . .
H67A H 0.6389 0.0468 -0.0452 0.080 Uiso 1 1 calc R U . . .
H67B H 0.5811 0.0483 -0.0653 0.080 Uiso 1 1 calc R U . . .
C68 C 0.5038(3) 0.1855(3) -0.0054(2) 0.054(2) Uani 1 1 d . . . . .
H68 H 0.4809 0.1551 -0.0048 0.065 Uiso 1 1 calc R U . . .
C69 C 0.5441(4) 0.3534(4) 0.0387(2) 0.060(2) Uani 1 1 d . . . . .
H69 H 0.5789 0.3493 0.0280 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5760(4) 0.4309(4) 0.0557(2) 0.072(3) Uani 1 1 d . . . . .
H70 H 0.6092 0.4143 0.0448 0.087 Uiso 1 1 calc R U . . .
C71 C 0.5822(5) 0.4401(4) 0.0965(3) 0.073(3) Uani 1 1 d . . . . .
H71 H 0.5495 0.4570 0.1079 0.087 Uiso 1 1 calc R U . . .
C72 C 0.6293(6) 0.4741(4) 0.1016(4) 0.118(6) Uani 1 1 d . . . . .
H72A H 0.6615 0.4576 0.0899 0.142 Uiso 1 1 calc R U . . .
H72B H 0.6364 0.4811 0.1293 0.142 Uiso 1 1 calc R U . . .
C73 C 0.6144(8) 0.5239(5) 0.0813(4) 0.127(5) Uani 1 1 d . U . . .
H73A H 0.5841 0.5407 0.0952 0.152 Uiso 1 1 calc R U . . .
H73B H 0.6450 0.5491 0.0826 0.152 Uiso 1 1 calc R U . . .
C74 C 0.6006(8) 0.5181(5) 0.0449(5) 0.161(9) Uani 1 1 d . U . . .
H74A H 0.6334 0.5113 0.0296 0.194 Uiso 1 1 calc R U . . .
H74B H 0.5850 0.5523 0.0357 0.194 Uiso 1 1 calc R U . . .
C75 C 0.5652(4) 0.4783(4) 0.0378(3) 0.074(3) Uani 1 1 d . . . . .
H75A H 0.5639 0.4719 0.0096 0.089 Uiso 1 1 calc R U . . .
H75B H 0.5292 0.4904 0.0460 0.089 Uiso 1 1 calc R U . . .
C76 C 0.5596(4) 0.3700(4) 0.1352(2) 0.062(2) Uani 1 1 d . . . . .
H76 H 0.5254 0.3863 0.1377 0.074 Uiso 1 1 calc R U . . .
C77 C 0.6695(3) 0.2263(3) 0.1661(2) 0.0444(17) Uani 1 1 d . . . . .
H77 H 0.6931 0.2344 0.1454 0.053 Uiso 1 1 calc R U . . .
C78 C 0.7286(3) 0.1643(3) 0.1804(2) 0.0463(17) Uani 1 1 d D . . . .
H78 H 0.7432 0.1734 0.1543 0.056 Uiso 1 1 calc R U . . .
C79 C 0.7162(3) 0.1091(3) 0.18281(19) 0.0482(18) Uani 1 1 d D . . . .
H79 H 0.6983 0.1011 0.2080 0.058 Uiso 1 1 calc R U . . .
C80 C 0.7632(3) 0.0764(4) 0.1785(3) 0.060(2) Uani 1 1 d . . . . .
H80A H 0.7537 0.0384 0.1828 0.072 Uiso 1 1 calc R U . . .
H80B H 0.7772 0.0800 0.1518 0.072 Uiso 1 1 calc R U . . .
C81 C 0.8035(3) 0.0921(4) 0.2052(2) 0.057(2) Uani 1 1 d . . . . .
H81A H 0.7921 0.0823 0.2317 0.068 Uiso 1 1 calc R U . . .
H81B H 0.8372 0.0728 0.1994 0.068 Uiso 1 1 calc R U . . .
C82 C 0.8124(4) 0.1473(4) 0.2033(2) 0.066(2) Uani 1 1 d . . . . .
H82A H 0.8266 0.1561 0.1773 0.079 Uiso 1 1 calc R U . . .
H82B H 0.8403 0.1570 0.2224 0.079 Uiso 1 1 calc R U . . .
C83 C 0.7664(3) 0.1787(4) 0.2102(2) 0.058(2) Uani 1 1 d . . . . .
H83A H 0.7752 0.2173 0.2088 0.070 Uiso 1 1 calc R U . . .
H83B H 0.7514 0.1708 0.2361 0.070 Uiso 1 1 calc R U . . .
C84 C 0.6379(3) 0.0837(3) 0.1593(2) 0.0458(17) Uani 1 1 d . . . . .
H84 H 0.6265 0.0780 0.1852 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3662(3) 0.3209(3) 0.2476(2) 0.0629(19) Uani 1 1 d . . . . .
N2 N 0.3060(3) 0.3319(3) 0.1852(2) 0.063(2) Uani 1 1 d . . . . .
N3 N 0.2760(2) 0.1573(3) 0.06824(16) 0.0450(14) Uani 1 1 d D . . . .
N4 N 0.2935(3) 0.0553(3) 0.08506(16) 0.0476(15) Uani 1 1 d . . . . .
N5 N 0.4236(3) 0.0156(3) 0.22766(17) 0.0555(17) Uani 1 1 d . . . . .
N6 N 0.4310(3) 0.0978(3) 0.27738(18) 0.0579(17) Uani 1 1 d D . . . .
N7 N 0.5737(3) 0.0879(3) 0.00183(18) 0.0548(16) Uani 1 1 d . . . . .
N8 N 0.5426(3) 0.1860(3) -0.02696(17) 0.0589(18) Uani 1 1 d . . . . .
N9 N 0.5327(3) 0.3950(3) 0.0531(2) 0.0613(19) Uani 1 1 d . . . . .
N10 N 0.5951(3) 0.3917(3) 0.1152(2) 0.0604(18) Uani 1 1 d . . . . .
N11 N 0.6819(2) 0.1932(2) 0.18794(16) 0.0457(14) Uani 1 1 d D . . . .
N12 N 0.6819(3) 0.0981(3) 0.15261(16) 0.0479(15) Uani 1 1 d D . . . .
O1 O 0.3813(3) 0.1785(3) 0.27490(19) 0.078(2) Uani 1 1 d . . . . .
H1A H 0.3861 0.1452 0.2785 0.118 Uiso 1 1 d R U . . .
O2 O 0.2694(3) 0.2571(3) 0.14981(15) 0.0707(18) Uani 1 1 d D . . . .
H2A H 0.2735 0.2783 0.1688 0.106 Uiso 1 1 d R U . . .
O3 O 0.3174(2) 0.0300(3) 0.14862(15) 0.0649(16) Uani 1 1 d . . . . .
H3A H 0.2984 0.0303 0.1286 0.097 Uiso 1 1 calc R U . . .
O4 O 0.6636(2) 0.0999(3) 0.08544(15) 0.0647(16) Uani 1 1 d . . . . .
H4 H 0.6855 0.0851 0.1004 0.097 Uiso 1 1 calc R U . . .
O5 O 0.5608(3) 0.2735(3) -0.00749(18) 0.0765(18) Uani 1 1 d D . . . .
H5A H 0.5566 0.2517 -0.0261 0.115 Uiso 1 1 d R U . . .
O6 O 0.6518(2) 0.3165(2) 0.12931(15) 0.0582(15) Uani 1 1 d D . . . .
H6 H 0.6419 0.3448 0.1182 0.087 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
C1 O1 1.238(10) . ?
C1 C2 1.317(9) . ?
C1 C6 1.331(9) . ?
C2 C3 1.314(9) . ?
C2 C13 1.337(12) . ?
C3 C4 1.343(9) . ?
C3 H3 0.9500 . ?
C4 C7 1.291(10) . ?
C4 C5 1.323(9) . ?
C5 C6 1.330(9) . ?
C5 H5 0.9500 . ?
C6 C60 1.300(11) . ?
C7 C8 1.334(9) . ?
C7 C12 1.337(9) . ?
C8 C9 1.318(9) . ?
C8 H8 0.9500 . ?
C9 C76 1.279(11) . ?
C9 C10 1.321(9) . ?
C10 O6 1.218(8) . ?
C10 C11 1.346(8) . ?
C11 C12 1.301(8) . ?
C11 C77 1.335(11) . ?
C12 H12 0.9500 . ?
C13 N1 1.183(12) . ?
C13 H13 0.9500 . ?
C14 N1 1.376(11) . ?
C14 C19 1.388(14) . ?
C14 C15 1.448(13) . ?
C14 H14 1.0000 . ?
C15 N2 1.406(11) . ?
C15 C16 1.461(13) . ?
C15 H15 1.0000 . ?
C16 C17 1.415(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.345(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.487(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N2 1.231(11) . ?
C20 C21 1.336(10) . ?
C20 H20 0.9500 . ?
C21 C26 1.308(9) . ?
C21 C22 1.319(9) . ?
C22 O2 1.228(8) . ?
C22 C23 1.337(8) . ?
C23 C33 1.285(11) . ?
C23 C24 1.299(9) . ?
C24 C25 1.316(9) . ?
C24 H24 0.9500 . ?
C25 C27 1.320(11) . ?
C25 C26 1.327(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.320(8) . ?
C27 C32 1.345(9) . ?
C28 C29 1.299(9) . ?
C28 H28 0.9500 . ?
C29 C68 1.272(11) . ?
C29 C30 1.314(9) . ?
C30 O5 1.214(8) . ?
C30 C31 1.354(9) . ?
C31 C32 1.310(9) . ?
C31 C69 1.334(12) . ?
C32 H32 0.9500 . ?
C33 N3 1.190(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(11) . ?
C34 N3 1.380(8) . ?
C34 C39 1.431(10) . ?
C34 H34 1.0000 . ?
C35 N4 1.382(9) . ?
C35 C36 1.402(11) . ?
C35 H35 1.0000 . ?
C36 C37 1.451(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.336(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.378(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N4 1.196(9) . ?
C40 C41 1.292(10) . ?
C40 H40 0.9500 . ?
C41 C46 1.300(8) . ?
C41 C42 1.341(8) . ?
C42 O3 1.233(9) . ?
C42 C43 1.306(8) . ?
C43 C44 1.290(8) . ?
C43 C53 1.348(11) . ?
C44 C45 1.330(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.310(8) . ?
C45 C47 1.319(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.323(8) . ?
C47 C52 1.340(8) . ?
C48 C49 1.303(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.316(8) . ?
C49 C61 1.326(11) . ?
C50 O4 1.215(9) . ?
C50 C51 1.333(8) . ?
C51 C52 1.281(8) . ?
C51 C84 1.347(9) . ?
C52 H52 0.9500 . ?
C53 N5 1.227(10) . ?
C53 H53 0.9500 . ?
C54 C59 1.347(13) . ?
C54 N5 1.361(9) . ?
C54 C55 1.430(13) . ?
C54 H54 1.0000 . ?
C55 N6 1.399(9) . ?
C55 C56 1.462(10) . ?
C55 H55 1.0000 . ?
C56 C57 1.318(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.378(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.437(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N6 1.187(10) . ?
C60 H60 0.9500 . ?
C61 N7 1.155(10) . ?
C61 H61 0.9500 . ?
C62 N7 1.401(10) . ?
C62 C63 1.428(12) . ?
C62 C67 1.429(11) . ?
C62 H62 1.0000 . ?
C63 N8 1.399(10) . ?
C63 C64 1.446(12) . ?
C63 H63 1.0000 . ?
C64 C65 1.400(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.423(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.354(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 N8 1.223(10) . ?
C68 H68 0.9500 . ?
C69 N9 1.186(11) . ?
C69 H69 0.9500 . ?
C70 C75 1.363(13) . ?
C70 N9 1.406(11) . ?
C70 C71 1.441(12) . ?
C70 H70 1.0000 . ?
C71 N10 1.407(11) . ?
C71 C72 1.461(14) . ?
C71 H71 1.0000 . ?
C72 C73 1.476(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.31(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.353(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 N10 1.246(11) . ?
C76 H76 0.9500 . ?
C77 N11 1.161(9) . ?
C77 H77 0.9500 . ?
C78 N11 1.396(8) . ?
C78 C79 1.414(11) . ?
C78 C83 1.443(10) . ?
C78 H78 1.0000 . ?
C79 N12 1.380(8) . ?
C79 C80 1.436(11) . ?
C79 H79 1.0000 . ?
C80 C81 1.421(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.396(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.412(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 N12 1.179(9) . ?
C84 H84 0.9500 . ?
O1 H1A 0.8500 . ?
O2 H2A 0.8500 . ?
O3 H3A 0.8400 . ?
O4 H4 0.8400 . ?
O5 H5A 0.8501 . ?
O6 H6 0.8400 . ?

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
O1 C1 C2 117.6(8) . . ?
O1 C1 C6 121.3(8) . . ?
C2 C1 C6 120.7(8) . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 C13 121.8(8) . . ?
C1 C2 C13 118.9(9) . . ?
C2 C3 C4 123.6(8) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C7 C4 C5 122.2(7) . . ?
C7 C4 C3 123.4(7) . . ?
C5 C4 C3 114.5(8) . . ?
C4 C5 C6 124.5(8) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C60 C6 C5 121.1(7) . . ?
C60 C6 C1 121.4(8) . . ?
C5 C6 C1 117.5(8) . . ?
C4 C7 C8 121.8(7) . . ?
C4 C7 C12 121.4(7) . . ?
C8 C7 C12 116.8(7) . . ?
C9 C8 C7 122.1(8) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C76 C9 C8 116.7(8) . . ?
C76 C9 C10 124.3(8) . . ?
C8 C9 C10 118.9(7) . . ?
O6 C10 C9 121.0(7) . . ?
O6 C10 C11 118.1(7) . . ?
C9 C10 C11 120.9(7) . . ?
C12 C11 C77 120.0(7) . . ?
C12 C11 C10 118.2(7) . . ?
C77 C11 C10 121.8(7) . . ?
C11 C12 C7 123.0(7) . . ?
C11 C12 H12 118.5 . . ?
C7 C12 H12 118.5 . . ?
N1 C13 C2 123.6(10) . . ?
N1 C13 H13 118.2 . . ?
C2 C13 H13 118.2 . . ?
N1 C14 C19 106.6(9) . . ?
N1 C14 C15 104.6(8) . . ?
C19 C14 C15 106.1(10) . . ?
N1 C14 H14 112.9 . . ?
C19 C14 H14 112.9 . . ?
C15 C14 H14 112.9 . . ?
N2 C15 C14 104.2(8) . . ?
N2 C15 C16 105.6(8) . . ?
C14 C15 C16 108.2(9) . . ?
N2 C15 H15 112.7 . . ?
C14 C15 H15 112.7 . . ?
C16 C15 H15 112.7 . . ?
C17 C16 C15 109.9(9) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 112.9(11) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 111.0(12) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C14 C19 C18 109.5(11) . . ?
C14 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C14 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N2 C20 C21 119.9(8) . . ?
N2 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C26 C21 C22 121.7(7) . . ?
C26 C21 C20 116.0(7) . . ?
C22 C21 C20 122.3(7) . . ?
O2 C22 C21 121.8(7) . . ?
O2 C22 C23 118.2(7) . . ?
C21 C22 C23 120.0(7) . . ?
C33 C23 C24 122.1(7) . . ?
C33 C23 C22 121.3(7) . . ?
C24 C23 C22 116.6(7) . . ?
C23 C24 C25 124.6(7) . . ?
C23 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C27 122.0(6) . . ?
C24 C25 C26 117.9(7) . . ?
C27 C25 C26 120.1(7) . . ?
C21 C26 C25 119.1(8) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C27 C28 123.3(7) . . ?
C25 C27 C32 121.9(7) . . ?
C28 C27 C32 114.8(8) . . ?
C29 C28 C27 125.1(8) . . ?
C29 C28 H28 117.4 . . ?
C27 C28 H28 117.4 . . ?
C68 C29 C28 119.9(7) . . ?
C68 C29 C30 121.3(7) . . ?
C28 C29 C30 118.6(8) . . ?
O5 C30 C29 121.7(8) . . ?
O5 C30 C31 118.4(8) . . ?
C29 C30 C31 119.9(7) . . ?
C32 C31 C69 121.9(8) . . ?
C32 C31 C30 118.5(7) . . ?
C69 C31 C30 119.3(8) . . ?
C31 C32 C27 122.9(8) . . ?
C31 C32 H32 118.5 . . ?
C27 C32 H32 118.5 . . ?
N3 C33 C23 126.7(8) . . ?
N3 C33 H33 116.6 . . ?
C23 C33 H33 116.6 . . ?
C35 C34 N3 110.5(6) . . ?
C35 C34 C39 110.7(7) . . ?
N3 C34 C39 110.7(7) . . ?
C35 C34 H34 108.3 . . ?
N3 C34 H34 108.3 . . ?
C39 C34 H34 108.3 . . ?
C34 C35 N4 109.1(6) . . ?
C34 C35 C36 113.4(7) . . ?
N4 C35 C36 108.4(7) . . ?
C34 C35 H35 108.7 . . ?
N4 C35 H35 108.7 . . ?
C36 C35 H35 108.7 . . ?
C35 C36 C37 108.3(8) . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 C36 112.5(8) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 C39 113.2(8) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C34 108.0(7) . . ?
C38 C39 H39A 110.1 . . ?
C34 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C34 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
N4 C40 C41 122.4(7) . . ?
N4 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C46 120.1(6) . . ?
C40 C41 C42 122.1(7) . . ?
C46 C41 C42 117.8(7) . . ?
O3 C42 C43 120.4(6) . . ?
O3 C42 C41 118.4(6) . . ?
C43 C42 C41 121.0(7) . . ?
C44 C43 C42 116.9(7) . . ?
C44 C43 C53 123.4(7) . . ?
C42 C43 C53 119.7(7) . . ?
C43 C44 C45 125.5(7) . . ?
C43 C44 H44 117.3 . . ?
C45 C44 H44 117.3 . . ?
C46 C45 C47 121.7(6) . . ?
C46 C45 C44 114.1(6) . . ?
C47 C45 C44 124.0(6) . . ?
C41 C46 C45 124.1(6) . . ?
C41 C46 H46 118.0 . . ?
C45 C46 H46 118.0 . . ?
C45 C47 C48 125.7(7) . . ?
C45 C47 C52 121.3(7) . . ?
C48 C47 C52 113.0(7) . . ?
C49 C48 C47 125.7(7) . . ?
C49 C48 H48 117.1 . . ?
C47 C48 H48 117.1 . . ?
C48 C49 C50 117.3(7) . . ?
C48 C49 C61 123.2(7) . . ?
C50 C49 C61 119.2(7) . . ?
O4 C50 C49 117.9(7) . . ?
O4 C50 C51 121.3(6) . . ?
C49 C50 C51 120.7(7) . . ?
C52 C51 C50 118.3(6) . . ?
C52 C51 C84 119.8(6) . . ?
C50 C51 C84 121.4(6) . . ?
C51 C52 C47 124.9(7) . . ?
C51 C52 H52 117.5 . . ?
C47 C52 H52 117.5 . . ?
N5 C53 C43 120.9(8) . . ?
N5 C53 H53 119.6 . . ?
C43 C53 H53 119.6 . . ?
C59 C54 N5 109.7(8) . . ?
C59 C54 C55 110.2(7) . . ?
N5 C54 C55 106.0(7) . . ?
C59 C54 H54 110.3 . . ?
N5 C54 H54 110.3 . . ?
C55 C54 H54 110.3 . . ?
N6 C55 C54 108.6(7) . . ?
N6 C55 C56 107.4(8) . . ?
C54 C55 C56 107.9(8) . . ?
N6 C55 H55 110.9 . . ?
C54 C55 H55 110.9 . . ?
C56 C55 H55 110.9 . . ?
C57 C56 C55 113.1(10) . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 113.3(9) . . ?
C56 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 C59 112.6(9) . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C54 C59 C58 112.0(10) . . ?
C54 C59 H59A 109.2 . . ?
C58 C59 H59A 109.2 . . ?
C54 C59 H59B 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
N6 C60 C6 120.5(9) . . ?
N6 C60 H60 119.8 . . ?
C6 C60 H60 119.8 . . ?
N7 C61 C49 125.5(8) . . ?
N7 C61 H61 117.2 . . ?
C49 C61 H61 117.2 . . ?
N7 C62 C63 108.6(7) . . ?
N7 C62 C67 110.3(8) . . ?
C63 C62 C67 107.2(6) . . ?
N7 C62 H62 110.2 . . ?
C63 C62 H62 110.2 . . ?
C67 C62 H62 110.2 . . ?
N8 C63 C62 108.5(6) . . ?
N8 C63 C64 105.0(7) . . ?
C62 C63 C64 109.4(7) . . ?
N8 C63 H63 111.2 . . ?
C62 C63 H63 111.2 . . ?
C64 C63 H63 111.2 . . ?
C65 C64 C63 110.8(9) . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 109.9(8) . . ?
C64 C65 H65A 109.7 . . ?
C66 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C66 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
C67 C66 C65 110.5(9) . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C62 110.7(9) . . ?
C66 C67 H67A 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
N8 C68 C29 120.3(8) . . ?
N8 C68 H68 119.8 . . ?
C29 C68 H68 119.8 . . ?
N9 C69 C31 123.1(10) . . ?
N9 C69 H69 118.4 . . ?
C31 C69 H69 118.4 . . ?
C75 C70 N9 111.7(8) . . ?
C75 C70 C71 109.2(9) . . ?
N9 C70 C71 104.4(8) . . ?
C75 C70 H70 110.5 . . ?
N9 C70 H70 110.5 . . ?
C71 C70 H70 110.5 . . ?
N10 C71 C70 109.8(8) . . ?
N10 C71 C72 105.1(8) . . ?
C70 C71 C72 107.3(10) . . ?
N10 C71 H71 111.5 . . ?
C70 C71 H71 111.5 . . ?
C72 C71 H71 111.5 . . ?
C71 C72 C73 103.2(11) . . ?
C71 C72 H72A 111.1 . . ?
C73 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C73 C72 H72B 111.1 . . ?
H72A C72 H72B 109.1 . . ?
C74 C73 C72 115.5(13) . . ?
C74 C73 H73A 108.4 . . ?
C72 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
C72 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 115.1(14) . . ?
C73 C74 H74A 108.5 . . ?
C75 C74 H74A 108.5 . . ?
C73 C74 H74B 108.5 . . ?
C75 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C74 C75 C70 115.2(9) . . ?
C74 C75 H75A 108.5 . . ?
C70 C75 H75A 108.5 . . ?
C74 C75 H75B 108.5 . . ?
C70 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
N10 C76 C9 119.4(10) . . ?
N10 C76 H76 120.3 . . ?
C9 C76 H76 120.3 . . ?
N11 C77 C11 123.1(7) . . ?
N11 C77 H77 118.5 . . ?
C11 C77 H77 118.5 . . ?
N11 C78 C79 108.0(6) . . ?
N11 C78 C83 106.4(7) . . ?
C79 C78 C83 110.0(6) . . ?
N11 C78 H78 110.8 . . ?
C79 C78 H78 110.8 . . ?
C83 C78 H78 110.8 . . ?
N12 C79 C78 106.6(6) . . ?
N12 C79 C80 108.3(7) . . ?
C78 C79 C80 111.6(7) . . ?
N12 C79 H79 110.1 . . ?
C78 C79 H79 110.1 . . ?
C80 C79 H79 110.1 . . ?
C81 C80 C79 110.6(7) . . ?
C81 C80 H80A 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C82 C81 C80 110.7(7) . . ?
C82 C81 H81A 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 C83 114.1(9) . . ?
C81 C82 H82A 108.7 . . ?
C83 C82 H82A 108.7 . . ?
C81 C82 H82B 108.7 . . ?
C83 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C82 C83 C78 105.7(7) . . ?
C82 C83 H83A 110.6 . . ?
C78 C83 H83A 110.6 . . ?
C82 C83 H83B 110.6 . . ?
C78 C83 H83B 110.6 . . ?
H83A C83 H83B 108.7 . . ?
N12 C84 C51 118.8(7) . . ?
N12 C84 H84 120.6 . . ?
C51 C84 H84 120.6 . . ?
C13 N1 C14 113.9(9) . . ?
C20 N2 C15 116.0(8) . . ?
C33 N3 C34 118.2(7) . . ?
C40 N4 C35 121.4(7) . . ?
C53 N5 C54 114.4(8) . . ?
C60 N6 C55 116.6(8) . . ?
C61 N7 C62 114.3(7) . . ?
C68 N8 C63 121.3(8) . . ?
C69 N9 C70 113.6(9) . . ?
C76 N10 C71 117.8(9) . . ?
C77 N11 C78 117.9(7) . . ?
C84 N12 C79 119.3(7) . . ?
C1 O1 H1A 109.3 . . ?
C22 O2 H2A 108.7 . . ?
C42 O3 H3A 109.5 . . ?
C50 O4 H4 109.5 . . ?
C30 O5 H5A 108.6 . . ?
C10 O6 H6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.8(8) . . . . ?
C6 C1 C2 C3 4.5(13) . . . . ?
O1 C1 C2 C13 -8.3(13) . . . . ?
C6 C1 C2 C13 178.4(8) . . . . ?
C1 C2 C3 C4 0.1(13) . . . . ?
C13 C2 C3 C4 -173.6(8) . . . . ?
C2 C3 C4 C7 176.9(8) . . . . ?
C2 C3 C4 C5 -3.4(12) . . . . ?
C7 C4 C5 C6 -177.9(8) . . . . ?
C3 C4 C5 C6 2.4(12) . . . . ?
C4 C5 C6 C60 179.4(8) . . . . ?
C4 C5 C6 C1 1.8(14) . . . . ?
O1 C1 C6 C60 3.9(14) . . . . ?
C2 C1 C6 C60 177.0(8) . . . . ?
O1 C1 C6 C5 -178.4(8) . . . . ?
C2 C1 C6 C5 -5.3(13) . . . . ?
C5 C4 C7 C8 167.2(8) . . . . ?
C3 C4 C7 C8 -13.1(12) . . . . ?
C5 C4 C7 C12 -13.4(12) . . . . ?
C3 C4 C7 C12 166.2(7) . . . . ?
C4 C7 C8 C9 -179.9(8) . . . . ?
C12 C7 C8 C9 0.7(11) . . . . ?
C7 C8 C9 C76 -178.7(7) . . . . ?
C7 C8 C9 C10 1.8(12) . . . . ?
C76 C9 C10 O6 -0.4(13) . . . . ?
C8 C9 C10 O6 178.9(7) . . . . ?
C76 C9 C10 C11 178.7(8) . . . . ?
C8 C9 C10 C11 -2.0(12) . . . . ?
O6 C10 C11 C12 178.6(7) . . . . ?
C9 C10 C11 C12 -0.5(11) . . . . ?
O6 C10 C11 C77 -1.0(11) . . . . ?
C9 C10 C11 C77 179.8(7) . . . . ?
C77 C11 C12 C7 -177.1(7) . . . . ?
C10 C11 C12 C7 3.3(11) . . . . ?
C4 C7 C12 C11 177.3(7) . . . . ?
C8 C7 C12 C11 -3.3(11) . . . . ?
C3 C2 C13 N1 -20.4(14) . . . . ?
C1 C2 C13 N1 165.9(9) . . . . ?
N1 C14 C15 N2 70.5(10) . . . . ?
C19 C14 C15 N2 -176.9(9) . . . . ?
N1 C14 C15 C16 -177.4(9) . . . . ?
C19 C14 C15 C16 -64.9(12) . . . . ?
N2 C15 C16 C17 170.6(11) . . . . ?
C14 C15 C16 C17 59.4(14) . . . . ?
C15 C16 C17 C18 -55.0(17) . . . . ?
C16 C17 C18 C19 53.6(19) . . . . ?
N1 C14 C19 C18 174.8(12) . . . . ?
C15 C14 C19 C18 63.7(15) . . . . ?
C17 C18 C19 C14 -59(2) . . . . ?
N2 C20 C21 C26 179.2(8) . . . . ?
N2 C20 C21 C22 1.8(13) . . . . ?
C26 C21 C22 O2 179.9(8) . . . . ?
C20 C21 C22 O2 -2.8(14) . . . . ?
C26 C21 C22 C23 0.1(13) . . . . ?
C20 C21 C22 C23 177.4(8) . . . . ?
O2 C22 C23 C33 -2.6(12) . . . . ?
C21 C22 C23 C33 177.1(8) . . . . ?
O2 C22 C23 C24 177.8(7) . . . . ?
C21 C22 C23 C24 -2.4(11) . . . . ?
C33 C23 C24 C25 -175.6(8) . . . . ?
C22 C23 C24 C25 4.0(12) . . . . ?
C23 C24 C25 C27 -179.6(7) . . . . ?
C23 C24 C25 C26 -3.1(12) . . . . ?
C22 C21 C26 C25 0.9(13) . . . . ?
C20 C21 C26 C25 -176.5(7) . . . . ?
C24 C25 C26 C21 0.5(11) . . . . ?
C27 C25 C26 C21 177.1(8) . . . . ?
C24 C25 C27 C28 -23.8(12) . . . . ?
C26 C25 C27 C28 159.7(7) . . . . ?
C24 C25 C27 C32 156.0(8) . . . . ?
C26 C25 C27 C32 -20.5(11) . . . . ?
C25 C27 C28 C29 -179.8(7) . . . . ?
C32 C27 C28 C29 0.4(11) . . . . ?
C27 C28 C29 C68 -176.9(8) . . . . ?
C27 C28 C29 C30 -1.3(12) . . . . ?
C68 C29 C30 O5 -3.5(13) . . . . ?
C28 C29 C30 O5 -179.1(8) . . . . ?
C68 C29 C30 C31 178.8(8) . . . . ?
C28 C29 C30 C31 3.2(12) . . . . ?
O5 C30 C31 C32 177.9(8) . . . . ?
C29 C30 C31 C32 -4.4(12) . . . . ?
O5 C30 C31 C69 -8.1(12) . . . . ?
C29 C30 C31 C69 169.7(8) . . . . ?
C69 C31 C32 C27 -170.2(8) . . . . ?
C30 C31 C32 C27 3.6(12) . . . . ?
C25 C27 C32 C31 178.5(7) . . . . ?
C28 C27 C32 C31 -1.7(11) . . . . ?
C24 C23 C33 N3 -4.2(13) . . . . ?
C22 C23 C33 N3 176.3(8) . . . . ?
N3 C34 C35 N4 59.3(8) . . . . ?
C39 C34 C35 N4 -177.7(6) . . . . ?
N3 C34 C35 C36 -179.9(6) . . . . ?
C39 C34 C35 C36 -56.9(9) . . . . ?
C34 C35 C36 C37 52.2(9) . . . . ?
N4 C35 C36 C37 173.4(7) . . . . ?
C35 C36 C37 C38 -52.1(10) . . . . ?
C36 C37 C38 C39 58.2(10) . . . . ?
C37 C38 C39 C34 -59.2(9) . . . . ?
C35 C34 C39 C38 57.2(9) . . . . ?
N3 C34 C39 C38 -179.9(7) . . . . ?
N4 C40 C41 C46 -177.8(8) . . . . ?
N4 C40 C41 C42 2.9(14) . . . . ?
C40 C41 C42 O3 -1.0(14) . . . . ?
C46 C41 C42 O3 179.7(8) . . . . ?
C40 C41 C42 C43 -176.8(9) . . . . ?
C46 C41 C42 C43 3.9(13) . . . . ?
O3 C42 C43 C44 177.6(9) . . . . ?
C41 C42 C43 C44 -6.7(14) . . . . ?
O3 C42 C43 C53 -3.8(14) . . . . ?
C41 C42 C43 C53 171.9(9) . . . . ?
C42 C43 C44 C45 8.9(15) . . . . ?
C53 C43 C44 C45 -169.7(9) . . . . ?
C43 C44 C45 C46 -7.6(14) . . . . ?
C43 C44 C45 C47 167.8(9) . . . . ?
C40 C41 C46 C45 177.9(8) . . . . ?
C42 C41 C46 C45 -2.8(13) . . . . ?
C47 C45 C46 C41 -171.1(8) . . . . ?
C44 C45 C46 C41 4.3(12) . . . . ?
C46 C45 C47 C48 -13.9(14) . . . . ?
C44 C45 C47 C48 171.2(9) . . . . ?
C46 C45 C47 C52 164.7(8) . . . . ?
C44 C45 C47 C52 -10.3(13) . . . . ?
C45 C47 C48 C49 178.9(9) . . . . ?
C52 C47 C48 C49 0.3(14) . . . . ?
C47 C48 C49 C50 -0.1(14) . . . . ?
C47 C48 C49 C61 -173.6(9) . . . . ?
C48 C49 C50 O4 -176.0(9) . . . . ?
C61 C49 C50 O4 -2.2(14) . . . . ?
C48 C49 C50 C51 1.1(14) . . . . ?
C61 C49 C50 C51 174.9(9) . . . . ?
O4 C50 C51 C52 174.6(8) . . . . ?
C49 C50 C51 C52 -2.4(13) . . . . ?
O4 C50 C51 C84 2.4(14) . . . . ?
C49 C50 C51 C84 -174.5(8) . . . . ?
C50 C51 C52 C47 2.8(13) . . . . ?
C84 C51 C52 C47 175.0(8) . . . . ?
C45 C47 C52 C51 179.6(8) . . . . ?
C48 C47 C52 C51 -1.7(13) . . . . ?
C44 C43 C53 N5 0.3(16) . . . . ?
C42 C43 C53 N5 -178.2(9) . . . . ?
C59 C54 C55 N6 -174.0(8) . . . . ?
N5 C54 C55 N6 67.4(9) . . . . ?
C59 C54 C55 C56 -57.9(11) . . . . ?
N5 C54 C55 C56 -176.4(8) . . . . ?
N6 C55 C56 C57 173.1(9) . . . . ?
C54 C55 C56 C57 56.2(11) . . . . ?
C55 C56 C57 C58 -53.0(13) . . . . ?
C56 C57 C58 C59 49.8(14) . . . . ?
N5 C54 C59 C58 173.6(8) . . . . ?
C55 C54 C59 C58 57.3(11) . . . . ?
C57 C58 C59 C54 -52.4(13) . . . . ?
C5 C6 C60 N6 -174.9(8) . . . . ?
C1 C6 C60 N6 2.7(13) . . . . ?
C48 C49 C61 N7 -15.7(16) . . . . ?
C50 C49 C61 N7 170.9(10) . . . . ?
N7 C62 C63 N8 68.0(9) . . . . ?
C67 C62 C63 N8 -172.7(7) . . . . ?
N7 C62 C63 C64 -177.9(7) . . . . ?
C67 C62 C63 C64 -58.7(9) . . . . ?
N8 C63 C64 C65 173.7(8) . . . . ?
C62 C63 C64 C65 57.4(10) . . . . ?
C63 C64 C65 C66 -55.5(12) . . . . ?
C64 C65 C66 C67 58.5(12) . . . . ?
C65 C66 C67 C62 -62.6(10) . . . . ?
N7 C62 C67 C66 -179.1(8) . . . . ?
C63 C62 C67 C66 62.8(10) . . . . ?
C28 C29 C68 N8 -179.3(8) . . . . ?
C30 C29 C68 N8 5.2(14) . . . . ?
C32 C31 C69 N9 -18.3(13) . . . . ?
C30 C31 C69 N9 167.8(8) . . . . ?
C75 C70 C71 N10 -178.2(9) . . . . ?
N9 C70 C71 N10 62.3(12) . . . . ?
C75 C70 C71 C72 -64.5(13) . . . . ?
N9 C70 C71 C72 175.9(10) . . . . ?
N10 C71 C72 C73 179.4(11) . . . . ?
C70 C71 C72 C73 62.6(15) . . . . ?
C71 C72 C73 C74 -56(2) . . . . ?
C72 C73 C74 C75 48(3) . . . . ?
C73 C74 C75 C70 -46(2) . . . . ?
N9 C70 C75 C74 168.7(14) . . . . ?
C71 C70 C75 C74 53.8(18) . . . . ?
C8 C9 C76 N10 178.3(7) . . . . ?
C10 C9 C76 N10 -2.3(13) . . . . ?
C12 C11 C77 N11 -15.8(11) . . . . ?
C10 C11 C77 N11 163.9(7) . . . . ?
N11 C78 C79 N12 66.6(7) . . . . ?
C83 C78 C79 N12 -177.6(7) . . . . ?
N11 C78 C79 C80 -175.4(6) . . . . ?
C83 C78 C79 C80 -59.6(9) . . . . ?
N12 C79 C80 C81 170.8(7) . . . . ?
C78 C79 C80 C81 53.8(9) . . . . ?
C79 C80 C81 C82 -51.2(11) . . . . ?
C80 C81 C82 C83 57.8(10) . . . . ?
C81 C82 C83 C78 -61.0(9) . . . . ?
N11 C78 C83 C82 177.3(7) . . . . ?
C79 C78 C83 C82 60.5(9) . . . . ?
C52 C51 C84 N12 -174.2(8) . . . . ?
C50 C51 C84 N12 -2.2(13) . . . . ?
C2 C13 N1 C14 171.3(8) . . . . ?
C19 C14 N1 C13 123.5(11) . . . . ?
C15 C14 N1 C13 -124.3(9) . . . . ?
C21 C20 N2 C15 177.5(8) . . . . ?
C14 C15 N2 C20 -108.9(10) . . . . ?
C16 C15 N2 C20 137.2(10) . . . . ?
C23 C33 N3 C34 176.6(8) . . . . ?
C35 C34 N3 C33 -135.8(7) . . . . ?
C39 C34 N3 C33 101.2(8) . . . . ?
C41 C40 N4 C35 173.3(8) . . . . ?
C34 C35 N4 C40 -103.1(9) . . . . ?
C36 C35 N4 C40 133.1(8) . . . . ?
C43 C53 N5 C54 175.1(9) . . . . ?
C59 C54 N5 C53 102.7(10) . . . . ?
C55 C54 N5 C53 -138.4(8) . . . . ?
C6 C60 N6 C55 176.5(8) . . . . ?
C54 C55 N6 C60 -110.3(9) . . . . ?
C56 C55 N6 C60 133.3(8) . . . . ?
C49 C61 N7 C62 173.7(9) . . . . ?
C63 C62 N7 C61 -129.0(8) . . . . ?
C67 C62 N7 C61 113.7(9) . . . . ?
C29 C68 N8 C63 178.3(8) . . . . ?
C62 C63 N8 C68 -98.1(9) . . . . ?
C64 C63 N8 C68 145.0(8) . . . . ?
C31 C69 N9 C70 173.3(7) . . . . ?
C75 C70 N9 C69 123.4(10) . . . . ?
C71 C70 N9 C69 -118.7(10) . . . . ?
C9 C76 N10 C71 179.2(7) . . . . ?
C70 C71 N10 C76 -106.8(10) . . . . ?
C72 C71 N10 C76 138.1(10) . . . . ?
C11 C77 N11 C78 174.6(7) . . . . ?
C79 C78 N11 C77 -128.8(7) . . . . ?
C83 C78 N11 C77 113.0(8) . . . . ?
C51 C84 N12 C79 176.7(7) . . . . ?
C78 C79 N12 C84 -116.4(8) . . . . ?
C80 C79 N12 C84 123.4(8) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.366
_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_NC4-R
_database_code_depnum_ccdc_archive 'CCDC 1573821'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.	2020-03-12 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         'C124 H144 N16 O8'
_chemical_formula_sum            'C124 H144 N16 O8'
_chemical_formula_weight         1986.54

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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

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

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

_cell_length_a                   18.197(2)
_cell_length_b                   18.1795(16)
_cell_length_c                   23.1831(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.957(6)
_cell_angle_gamma                90
_cell_volume                     7529.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8420
_cell_measurement_theta_min      2.232
_cell_measurement_theta_max      25.552

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   0.993
_exptl_transmission_factor_max   0.994
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31835
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         27.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17036
_reflns_number_gt                9620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.993

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.4990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(18)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         17036
_refine_ls_number_parameters     675
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1793(2) -0.0134(2) 0.72136(19) 0.0306(10) Uani 1 1 d . . . . .
C2 C -0.1492(2) 0.0162(2) 0.67527(18) 0.0300(10) Uani 1 1 d . . . . .
C3 C -0.1535(2) 0.0902(2) 0.66190(19) 0.0303(10) Uani 1 1 d . . . . .
H3 H -0.1323 0.1081 0.6302 0.036 Uiso 1 1 calc R U . . .
C4 C -0.18832(19) 0.1386(2) 0.69404(18) 0.0241(9) Uani 1 1 d . . . . .
C5 C -0.2181(2) 0.1101(2) 0.74064(19) 0.0279(9) Uani 1 1 d . . . . .
H5 H -0.2409 0.1428 0.7639 0.033 Uiso 1 1 calc R U . . .
C6 C -0.21551(19) 0.0348(2) 0.75420(17) 0.0251(9) Uani 1 1 d . . . . .
C7 C -0.1955(2) 0.2239(2) 0.68029(19) 0.0276(9) Uani 1 1 d . . . . .
C8 C -0.1767(2) 0.2394(2) 0.61934(19) 0.0333(10) Uani 1 1 d . . . . .
H8A H -0.1826 0.2920 0.6106 0.050 Uiso 1 1 calc R U . . .
H8B H -0.2107 0.2113 0.5894 0.050 Uiso 1 1 calc R U . . .
H8C H -0.1249 0.2246 0.6192 0.050 Uiso 1 1 calc R U . . .
C9 C -0.2768(2) 0.2460(3) 0.6781(2) 0.0346(10) Uani 1 1 d . . . . .
H9A H -0.2926 0.2301 0.7143 0.052 Uiso 1 1 calc R U . . .
H9B H -0.3086 0.2226 0.6442 0.052 Uiso 1 1 calc R U . . .
H9C H -0.2815 0.2996 0.6744 0.052 Uiso 1 1 calc R U . . .
C10 C -0.1412(2) 0.2668(2) 0.72562(19) 0.0281(9) Uani 1 1 d . . . . .
C11 C -0.0651(2) 0.2714(2) 0.7248(2) 0.0329(10) Uani 1 1 d . . . . .
H11 H -0.0460 0.2426 0.6968 0.039 Uiso 1 1 calc R U . . .
C12 C -0.0151(2) 0.3160(2) 0.76296(18) 0.0285(9) Uani 1 1 d . . . . .
C13 C -0.0427(2) 0.3562(2) 0.80401(19) 0.0303(10) Uani 1 1 d . . . . .
C14 C -0.1170(2) 0.3541(2) 0.80848(19) 0.0333(10) Uani 1 1 d . . . . .
C15 C -0.1669(2) 0.3077(2) 0.76995(19) 0.0306(10) Uani 1 1 d . . . . .
H15 H -0.2178 0.3040 0.7740 0.037 Uiso 1 1 calc R U . . .
C16 C -0.1111(2) -0.0343(3) 0.63999(19) 0.0332(10) Uani 1 1 d . . . . .
H16 H -0.0879 -0.0144 0.6101 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0668(2) -0.1494(3) 0.6135(2) 0.0344(10) Uani 1 1 d . . . . .
H17 H -0.0462 -0.1187 0.5845 0.041 Uiso 1 1 calc R U . . .
C18 C -0.0029(2) -0.1866(2) 0.6572(2) 0.0356(11) Uani 1 1 d . . . . .
H18 H -0.0243 -0.2183 0.6852 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0439(3) -0.2341(3) 0.6223(2) 0.0421(12) Uani 1 1 d . . . . .
H19A H 0.0645 -0.2029 0.5942 0.050 Uiso 1 1 calc R U . . .
H19B H 0.0862 -0.2570 0.6496 0.050 Uiso 1 1 calc R U . . .
C20 C -0.0046(3) -0.2916(3) 0.5903(2) 0.0459(13) Uani 1 1 d . . . . .
H20A H -0.0219 -0.3246 0.6190 0.055 Uiso 1 1 calc R U . . .
H20B H 0.0249 -0.3215 0.5672 0.055 Uiso 1 1 calc R U . . .
C21 C -0.0732(3) -0.2592(3) 0.5487(2) 0.0480(13) Uani 1 1 d . . . . .
H21A H -0.0564 -0.2305 0.5174 0.058 Uiso 1 1 calc R U . . .
H21B H -0.1056 -0.2997 0.5299 0.058 Uiso 1 1 calc R U . . .
C22 C -0.1177(2) -0.2100(3) 0.5822(2) 0.0483(14) Uani 1 1 d . . . . .
H22A H -0.1381 -0.2395 0.6114 0.058 Uiso 1 1 calc R U . . .
H22B H -0.1601 -0.1878 0.5547 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0297(2) -0.1030(3) 0.7399(2) 0.0342(10) Uani 1 1 d . . . . .
H23 H 0.0005 -0.1326 0.7607 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0556(2) -0.0359(2) 0.7644(2) 0.0329(10) Uani 1 1 d . . . . .
C25 C 0.0951(2) 0.0124(2) 0.7336(2) 0.0327(10) Uani 1 1 d . . . . .
C26 C 0.1106(2) 0.0859(2) 0.75748(19) 0.0319(10) Uani 1 1 d . . . . .
C27 C 0.0849(2) 0.1051(3) 0.80758(19) 0.0329(10) Uani 1 1 d . . . . .
H27 H 0.0951 0.1533 0.8228 0.039 Uiso 1 1 calc R U . . .
C28 C 0.0455(2) 0.0584(2) 0.83653(19) 0.0325(10) Uani 1 1 d . . . . .
C29 C 0.0311(2) -0.0128(3) 0.81524(19) 0.0342(10) Uani 1 1 d . . . . .
H29 H 0.0043 -0.0459 0.8353 0.041 Uiso 1 1 calc R U . . .
C30 C 0.0061(2) 0.0902(3) 0.88546(18) 0.0314(10) Uani 1 1 d . . . . .
C31 C -0.0624(2) 0.1334(3) 0.8557(2) 0.0414(12) Uani 1 1 d . . . . .
H31A H -0.0880 0.1539 0.8856 0.062 Uiso 1 1 calc R U . . .
H31B H -0.0966 0.1005 0.8299 0.062 Uiso 1 1 calc R U . . .
H31C H -0.0468 0.1734 0.8324 0.062 Uiso 1 1 calc R U . . .
C32 C -0.0230(2) 0.0272(3) 0.92128(19) 0.0397(11) Uani 1 1 d . . . . .
H32A H -0.0440 0.0486 0.9534 0.060 Uiso 1 1 calc R U . . .
H32B H 0.0187 -0.0054 0.9376 0.060 Uiso 1 1 calc R U . . .
H32C H -0.0617 -0.0009 0.8953 0.060 Uiso 1 1 calc R U . . .
C33 C 0.0602(2) 0.1382(2) 0.92846(18) 0.0283(9) Uani 1 1 d . . . . .
C34 C 0.1249(2) 0.1073(2) 0.96426(19) 0.0320(10) Uani 1 1 d . . . . .
H34 H 0.1350 0.0564 0.9607 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1739(2) 0.1498(2) 1.00454(19) 0.0322(10) Uani 1 1 d . . . . .
C36 C 0.1581(2) 0.2268(2) 1.00877(18) 0.0280(9) Uani 1 1 d . . . . .
C37 C 0.0980(2) 0.2580(2) 0.97253(19) 0.0303(10) Uani 1 1 d . . . . .
C38 C 0.0477(2) 0.2132(2) 0.93311(18) 0.0326(10) Uani 1 1 d . . . . .
H38 H 0.0047 0.2349 0.9095 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2429(2) 0.1222(2) 1.0422(2) 0.0332(10) Uani 1 1 d . . . . .
H39 H 0.2726 0.1563 1.0676 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3387(2) 0.0429(3) 1.08054(18) 0.0337(10) Uani 1 1 d . . . . .
H40 H 0.3609 0.0912 1.0956 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3326(2) -0.0054(2) 1.13289(18) 0.0281(9) Uani 1 1 d . . . . .
H41 H 0.3017 -0.0499 1.1194 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4080(3) -0.0286(3) 1.1661(2) 0.0451(12) Uani 1 1 d . . . . .
H42A H 0.4012 -0.0627 1.1980 0.054 Uiso 1 1 calc R U . . .
H42B H 0.4351 0.0152 1.1845 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4547(3) -0.0659(3) 1.1274(2) 0.0453(13) Uani 1 1 d . . . . .
H43A H 0.4290 -0.1111 1.1102 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5036 -0.0804 1.1513 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4670(3) -0.0146(3) 1.0788(2) 0.0424(12) Uani 1 1 d . . . . .
H44A H 0.4978 -0.0394 1.0537 0.051 Uiso 1 1 calc R U . . .
H44B H 0.4941 0.0298 1.0959 0.051 Uiso 1 1 calc R U . . .
C45 C 0.3900(3) 0.0079(3) 1.0411(2) 0.0489(14) Uani 1 1 d . . . . .
H45A H 0.3651 -0.0360 1.0209 0.059 Uiso 1 1 calc R U . . .
H45B H 0.3980 0.0437 1.0106 0.059 Uiso 1 1 calc R U . . .
C46 C 0.2506(2) 0.0031(2) 1.19885(17) 0.0257(9) Uani 1 1 d . . . . .
H46 H 0.2380 -0.0459 1.1866 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0645(2) 0.3230(2) 0.7571(2) 0.0318(10) Uani 1 1 d . . . . .
H47 H 0.0989 0.3414 0.7899 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1714(2) 0.3167(3) 0.7150(2) 0.0376(11) Uani 1 1 d . . . . .
H48 H 0.1942 0.3337 0.7554 0.045 Uiso 1 1 calc R U . . .
C49 C 0.2067(2) 0.2453(3) 0.7040(2) 0.0392(11) Uani 1 1 d . . . . .
H49 H 0.1851 0.2293 0.6630 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2914(2) 0.2538(3) 0.7092(3) 0.0494(14) Uani 1 1 d . . . . .
H50A H 0.3139 0.2059 0.7020 0.059 Uiso 1 1 calc R U . . .
H50B H 0.3142 0.2703 0.7494 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3072(3) 0.3113(3) 0.6634(3) 0.0555(15) Uani 1 1 d . . . . .
H51A H 0.3618 0.3187 0.6677 0.067 Uiso 1 1 calc R U . . .
H51B H 0.2879 0.2927 0.6233 0.067 Uiso 1 1 calc R U . . .
C52 C 0.2699(3) 0.3843(3) 0.6720(3) 0.0578(15) Uani 1 1 d . . . . .
H52A H 0.2765 0.4186 0.6401 0.069 Uiso 1 1 calc R U . . .
H52B H 0.2944 0.4064 0.7098 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1859(3) 0.3745(3) 0.6717(3) 0.0595(16) Uani 1 1 d . . . . .
H53A H 0.1647 0.4220 0.6816 0.071 Uiso 1 1 calc R U . . .
H53B H 0.1601 0.3603 0.6318 0.071 Uiso 1 1 calc R U . . .
C54 C 0.1459(2) 0.1387(3) 0.7227(2) 0.0393(11) Uani 1 1 d . . . . .
H54 H 0.1351 0.1344 0.6811 0.047 Uiso 1 1 calc R U . . .
C55 C -0.1489(2) 0.3967(3) 0.85176(19) 0.0356(10) Uani 1 1 d . . . . .
H55 H -0.2000 0.3902 0.8541 0.043 Uiso 1 1 calc R U . . .
C56 C -0.1440(3) 0.4843(2) 0.92632(19) 0.0346(10) Uani 1 1 d . . . . .
H56 H -0.1993 0.4754 0.9171 0.041 Uiso 1 1 calc R U . . .
C57 C -0.1134(2) 0.4578(2) 0.9891(2) 0.0344(10) Uani 1 1 d . . . . .
H57 H -0.0579 0.4655 0.9983 0.041 Uiso 1 1 calc R U . . .
C58 C -0.1489(3) 0.4993(3) 1.0341(2) 0.0463(12) Uani 1 1 d . . . . .
H58A H -0.1260 0.4830 1.0742 0.056 Uiso 1 1 calc R U . . .
H58B H -0.2032 0.4884 1.0276 0.056 Uiso 1 1 calc R U . . .
C59 C -0.1368(4) 0.5823(3) 1.0281(3) 0.0621(17) Uani 1 1 d . . . . .
H59A H -0.0829 0.5936 1.0402 0.075 Uiso 1 1 calc R U . . .
H59B H -0.1640 0.6090 1.0548 0.075 Uiso 1 1 calc R U . . .
C60 C -0.1646(4) 0.6098(3) 0.9640(3) 0.074(2) Uani 1 1 d . . . . .
H60A H -0.2197 0.6051 0.9536 0.089 Uiso 1 1 calc R U . . .
H60B H -0.1517 0.6625 0.9613 0.089 Uiso 1 1 calc R U . . .
C61 C -0.1298(4) 0.5667(3) 0.9218(3) 0.0593(16) Uani 1 1 d . . . . .
H61A H -0.0751 0.5759 0.9297 0.071 Uiso 1 1 calc R U . . .
H61B H -0.1503 0.5836 0.8814 0.071 Uiso 1 1 calc R U . . .
C62 C -0.0828(2) 0.3368(2) 1.02499(19) 0.0335(10) Uani 1 1 d . . . . .
H62 H -0.0387 0.3567 1.0483 0.040 Uiso 1 1 calc R U . . .
N1 N -0.10871(18) -0.1033(2) 0.64860(16) 0.0347(9) Uani 1 1 d . . . . .
N2 N 0.04304(18) -0.1285(2) 0.68936(17) 0.0339(9) Uani 1 1 d . . . . .
N3 N 0.18900(19) 0.1883(2) 0.74492(17) 0.0407(10) Uani 1 1 d . . . . .
N4 N 0.08978(19) 0.3065(2) 0.71219(18) 0.0367(9) Uani 1 1 d . . . . .
N5 N -0.1093(2) 0.4419(2) 0.88608(16) 0.0353(9) Uani 1 1 d . . . . .
N6 N -0.12916(18) 0.37997(19) 0.99114(17) 0.0334(9) Uani 1 1 d . . . . .
N7 N 0.26498(19) 0.0569(2) 1.04310(16) 0.0334(8) Uani 1 1 d . . . . .
N8 N 0.29676(17) 0.03768(19) 1.17383(15) 0.0288(8) Uani 1 1 d . . . . .
O1 O -0.17518(15) -0.08472(16) 0.73507(13) 0.0330(7) Uani 1 1 d . . . . .
H1 H -0.1448 -0.1056 0.7173 0.049 Uiso 1 1 calc R U . . .
O2 O 0.00480(15) 0.40463(17) 0.83894(14) 0.0385(8) Uani 1 1 d . . . . .
H2 H -0.0200 0.4308 0.8582 0.058 Uiso 1 1 calc R U . . .
O3 O 0.11733(17) -0.00735(19) 0.68540(15) 0.0458(8) Uani 1 1 d . . . . .
H3A H 0.1051 -0.0519 0.6779 0.069 Uiso 1 1 d R U . . .
O4 O 0.20569(17) 0.26613(17) 1.04797(15) 0.0418(8) Uani 1 1 d . . . . .
H4 H 0.1974 0.3112 1.0418 0.063 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
C1 O1 1.333(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.379(6) . ?
C2 C16 1.485(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 C7 1.583(6) . ?
C5 C6 1.404(6) . ?
C5 H5 0.9500 . ?
C6 C46 1.479(5) 2_557 ?
C7 C10 1.516(6) . ?
C7 C9 1.525(6) . ?
C7 C8 1.542(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.390(6) . ?
C10 C15 1.418(6) . ?
C11 C12 1.401(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(6) . ?
C12 C47 1.487(6) . ?
C13 C14 1.377(6) . ?
C13 O2 1.382(5) . ?
C14 C15 1.424(6) . ?
C14 C55 1.470(6) . ?
C15 H15 0.9500 . ?
C16 N1 1.270(6) . ?
C16 H16 0.9500 . ?
C17 N1 1.477(5) . ?
C17 C22 1.530(7) . ?
C17 C18 1.546(6) . ?
C17 H17 1.0000 . ?
C18 N2 1.460(6) . ?
C18 C19 1.543(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.474(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.543(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.324(6) . ?
C23 C24 1.391(6) . ?
C23 H23 0.9500 . ?
C24 C29 1.401(6) . ?
C24 C25 1.411(6) . ?
C25 O3 1.309(5) . ?
C25 C26 1.453(6) . ?
C26 C27 1.377(6) . ?
C26 C54 1.476(7) . ?
C27 C28 1.367(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 C30 1.564(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.523(6) . ?
C30 C33 1.533(6) . ?
C30 C32 1.565(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.391(6) . ?
C33 C34 1.420(6) . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.435(6) . ?
C35 C39 1.474(6) . ?
C36 O4 1.338(5) . ?
C36 C37 1.369(6) . ?
C37 C38 1.422(6) . ?
C37 C62 1.462(6) 2_557 ?
C38 H38 0.9500 . ?
C39 N7 1.253(5) . ?
C39 H39 0.9500 . ?
C40 N7 1.475(5) . ?
C40 C41 1.520(6) . ?
C40 C45 1.562(6) . ?
C40 H40 1.0000 . ?
C41 N8 1.475(5) . ?
C41 C42 1.500(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.509(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.512(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.559(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N8 1.273(5) . ?
C46 C6 1.479(5) 2_557 ?
C46 H46 0.9500 . ?
C47 N4 1.251(6) . ?
C47 H47 0.9500 . ?
C48 N4 1.485(5) . ?
C48 C49 1.491(7) . ?
C48 C53 1.510(7) . ?
C48 H48 1.0000 . ?
C49 N3 1.481(6) . ?
C49 C50 1.532(6) . ?
C49 H49 1.0000 . ?
C50 C51 1.555(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.521(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.538(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N3 1.241(6) . ?
C54 H54 0.9500 . ?
C55 N5 1.269(6) . ?
C55 H55 0.9500 . ?
C56 N5 1.446(6) . ?
C56 C61 1.528(7) . ?
C56 C57 1.535(6) . ?
C56 H56 1.0000 . ?
C57 N6 1.446(5) . ?
C57 C58 1.526(7) . ?
C57 H57 1.0000 . ?
C58 C59 1.536(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.559(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.485(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N6 1.300(5) . ?
C62 C37 1.462(6) 2_557 ?
C62 H62 0.9500 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O3 H3A 0.8500 . ?
O4 H4 0.8400 . ?

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
O1 C1 C2 123.0(4) . . ?
O1 C1 C6 119.2(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 C16 119.5(4) . . ?
C1 C2 C16 118.3(4) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C7 122.9(4) . . ?
C5 C4 C7 119.3(4) . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C46 122.9(4) . 2_557 ?
C1 C6 C46 118.0(4) . 2_557 ?
C10 C7 C9 112.8(4) . . ?
C10 C7 C8 108.2(3) . . ?
C9 C7 C8 107.7(3) . . ?
C10 C7 C4 110.3(3) . . ?
C9 C7 C4 108.0(3) . . ?
C8 C7 C4 109.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 116.5(4) . . ?
C11 C10 C7 122.8(4) . . ?
C15 C10 C7 120.7(3) . . ?
C10 C11 C12 123.7(4) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C47 120.7(4) . . ?
C11 C12 C47 121.2(4) . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 O2 118.5(4) . . ?
C14 C13 O2 119.1(4) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 C55 123.8(4) . . ?
C15 C14 C55 117.0(4) . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N1 C16 C2 122.0(4) . . ?
N1 C16 H16 119.0 . . ?
C2 C16 H16 119.0 . . ?
N1 C17 C22 109.9(3) . . ?
N1 C17 C18 106.9(4) . . ?
C22 C17 C18 107.9(4) . . ?
N1 C17 H17 110.7 . . ?
C22 C17 H17 110.7 . . ?
C18 C17 H17 110.7 . . ?
N2 C18 C19 110.7(3) . . ?
N2 C18 C17 107.7(4) . . ?
C19 C18 C17 108.8(4) . . ?
N2 C18 H18 109.9 . . ?
C19 C18 H18 109.9 . . ?
C17 C18 H18 109.9 . . ?
C20 C19 C18 108.9(4) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C21 112.3(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 110.6(4) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C17 109.6(3) . . ?
C21 C22 H22A 109.8 . . ?
C17 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C17 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N2 C23 C24 124.4(4) . . ?
N2 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C29 118.0(4) . . ?
C23 C24 C25 120.3(4) . . ?
C29 C24 C25 120.9(4) . . ?
O3 C25 C24 122.1(4) . . ?
O3 C25 C26 120.5(4) . . ?
C24 C25 C26 117.4(4) . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 C54 123.3(4) . . ?
C25 C26 C54 117.6(4) . . ?
C28 C27 C26 123.4(4) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 C30 118.8(4) . . ?
C29 C28 C30 121.3(4) . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C33 111.8(4) . . ?
C31 C30 C28 108.1(3) . . ?
C33 C30 C28 110.9(3) . . ?
C31 C30 C32 106.7(3) . . ?
C33 C30 C32 108.1(3) . . ?
C28 C30 C32 111.2(4) . . ?
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 . . ?
C38 C33 C34 118.2(4) . . ?
C38 C33 C30 120.9(4) . . ?
C34 C33 C30 120.9(4) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C36 118.3(4) . . ?
C34 C35 C39 124.8(4) . . ?
C36 C35 C39 116.8(4) . . ?
O4 C36 C37 122.2(4) . . ?
O4 C36 C35 117.1(3) . . ?
C37 C36 C35 120.7(4) . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 C62 121.2(4) . 2_557 ?
C38 C37 C62 118.9(4) . 2_557 ?
C33 C38 C37 121.1(4) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
N7 C39 C35 124.5(4) . . ?
N7 C39 H39 117.7 . . ?
C35 C39 H39 117.7 . . ?
N7 C40 C41 111.9(3) . . ?
N7 C40 C45 107.7(3) . . ?
C41 C40 C45 112.0(4) . . ?
N7 C40 H40 108.4 . . ?
C41 C40 H40 108.4 . . ?
C45 C40 H40 108.4 . . ?
N8 C41 C42 107.0(3) . . ?
N8 C41 C40 108.3(3) . . ?
C42 C41 C40 111.9(3) . . ?
N8 C41 H41 109.8 . . ?
C42 C41 H41 109.8 . . ?
C40 C41 H41 109.8 . . ?
C41 C42 C43 112.7(4) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 110.2(4) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 109.7(4) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C40 110.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
N8 C46 C6 123.9(4) . 2_557 ?
N8 C46 H46 118.1 . . ?
C6 C46 H46 118.1 2_557 . ?
N4 C47 C12 125.1(4) . . ?
N4 C47 H47 117.5 . . ?
C12 C47 H47 117.5 . . ?
N4 C48 C49 110.1(4) . . ?
N4 C48 C53 111.0(4) . . ?
C49 C48 C53 110.9(4) . . ?
N4 C48 H48 108.2 . . ?
C49 C48 H48 108.2 . . ?
C53 C48 H48 108.2 . . ?
N3 C49 C48 110.3(4) . . ?
N3 C49 C50 111.0(4) . . ?
C48 C49 C50 111.0(4) . . ?
N3 C49 H49 108.1 . . ?
C48 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C49 C50 C51 109.1(4) . . ?
C49 C50 H50A 109.9 . . ?
C51 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C51 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C52 C51 C50 110.7(4) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 111.4(4) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C48 C53 C52 112.2(4) . . ?
C48 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C48 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N3 C54 C26 123.5(4) . . ?
N3 C54 H54 118.2 . . ?
C26 C54 H54 118.2 . . ?
N5 C55 C14 121.2(4) . . ?
N5 C55 H55 119.4 . . ?
C14 C55 H55 119.4 . . ?
N5 C56 C61 112.2(4) . . ?
N5 C56 C57 108.7(3) . . ?
C61 C56 C57 109.7(4) . . ?
N5 C56 H56 108.7 . . ?
C61 C56 H56 108.7 . . ?
C57 C56 H56 108.7 . . ?
N6 C57 C58 110.4(4) . . ?
N6 C57 C56 107.4(3) . . ?
C58 C57 C56 111.6(4) . . ?
N6 C57 H57 109.1 . . ?
C58 C57 H57 109.1 . . ?
C56 C57 H57 109.1 . . ?
C57 C58 C59 109.7(5) . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C58 C59 C60 112.1(5) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 110.9(5) . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C56 111.9(5) . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C56 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
N6 C62 C37 120.6(4) . 2_557 ?
N6 C62 H62 119.7 . . ?
C37 C62 H62 119.7 2_557 . ?
C16 N1 C17 118.7(4) . . ?
C23 N2 C18 121.4(4) . . ?
C54 N3 C49 116.1(4) . . ?
C47 N4 C48 117.1(4) . . ?
C55 N5 C56 119.0(4) . . ?
C62 N6 C57 120.0(3) . . ?
C39 N7 C40 115.2(4) . . ?
C46 N8 C41 116.2(4) . . ?
C1 O1 H1 109.5 . . ?
C13 O2 H2 109.5 . . ?
C25 O3 H3A 109.0 . . ?
C36 O4 H4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.6(4) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
O1 C1 C2 C16 0.2(6) . . . . ?
C6 C1 C2 C16 -179.6(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C16 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C7 -179.5(4) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C7 C4 C5 C6 178.2(4) . . . . ?
C4 C5 C6 C1 2.5(6) . . . . ?
C4 C5 C6 C46 -176.4(3) . . . 2_557 ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
O1 C1 C6 C46 -2.7(5) . . . 2_557 ?
C2 C1 C6 C46 177.1(3) . . . 2_557 ?
C3 C4 C7 C10 -105.3(4) . . . . ?
C5 C4 C7 C10 74.7(4) . . . . ?
C3 C4 C7 C9 131.0(4) . . . . ?
C5 C4 C7 C9 -49.0(5) . . . . ?
C3 C4 C7 C8 13.8(5) . . . . ?
C5 C4 C7 C8 -166.2(3) . . . . ?
C9 C7 C10 C11 -161.7(4) . . . . ?
C8 C7 C10 C11 -42.7(5) . . . . ?
C4 C7 C10 C11 77.5(5) . . . . ?
C9 C7 C10 C15 15.3(6) . . . . ?
C8 C7 C10 C15 134.3(4) . . . . ?
C4 C7 C10 C15 -105.5(4) . . . . ?
C15 C10 C11 C12 -3.1(6) . . . . ?
C7 C10 C11 C12 174.0(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C10 C11 C12 C47 -175.3(4) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C47 C12 C13 C14 176.4(4) . . . . ?
C11 C12 C13 O2 -175.2(4) . . . . ?
C47 C12 C13 O2 1.4(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
O2 C13 C14 C15 176.1(4) . . . . ?
C12 C13 C14 C55 -179.7(4) . . . . ?
O2 C13 C14 C55 -4.8(6) . . . . ?
C11 C10 C15 C14 3.9(6) . . . . ?
C7 C10 C15 C14 -173.3(4) . . . . ?
C13 C14 C15 C10 -3.1(6) . . . . ?
C55 C14 C15 C10 177.8(4) . . . . ?
C3 C2 C16 N1 -176.5(4) . . . . ?
C1 C2 C16 N1 3.6(6) . . . . ?
N1 C17 C18 N2 -58.6(4) . . . . ?
C22 C17 C18 N2 -176.8(3) . . . . ?
N1 C17 C18 C19 -178.6(4) . . . . ?
C22 C17 C18 C19 63.2(5) . . . . ?
N2 C18 C19 C20 -179.7(4) . . . . ?
C17 C18 C19 C20 -61.5(5) . . . . ?
C18 C19 C20 C21 57.5(5) . . . . ?
C19 C20 C21 C22 -56.0(6) . . . . ?
C20 C21 C22 C17 56.7(6) . . . . ?
N1 C17 C22 C21 -177.3(4) . . . . ?
C18 C17 C22 C21 -61.1(5) . . . . ?
N2 C23 C24 C29 173.9(4) . . . . ?
N2 C23 C24 C25 4.1(6) . . . . ?
C23 C24 C25 O3 -9.1(6) . . . . ?
C29 C24 C25 O3 -178.6(4) . . . . ?
C23 C24 C25 C26 170.9(4) . . . . ?
C29 C24 C25 C26 1.4(6) . . . . ?
O3 C25 C26 C27 178.6(4) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
O3 C25 C26 C54 5.2(6) . . . . ?
C24 C25 C26 C54 -174.7(4) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C54 C26 C27 C28 173.2(4) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C26 C27 C28 C30 -168.4(4) . . . . ?
C27 C28 C29 C24 -0.9(6) . . . . ?
C30 C28 C29 C24 168.2(4) . . . . ?
C23 C24 C29 C28 -170.0(4) . . . . ?
C25 C24 C29 C28 -0.3(6) . . . . ?
C27 C28 C30 C31 73.9(5) . . . . ?
C29 C28 C30 C31 -95.2(5) . . . . ?
C27 C28 C30 C33 -49.0(5) . . . . ?
C29 C28 C30 C33 142.0(4) . . . . ?
C27 C28 C30 C32 -169.3(3) . . . . ?
C29 C28 C30 C32 21.6(5) . . . . ?
C31 C30 C33 C38 -5.5(6) . . . . ?
C28 C30 C33 C38 115.2(5) . . . . ?
C32 C30 C33 C38 -122.7(4) . . . . ?
C31 C30 C33 C34 175.1(4) . . . . ?
C28 C30 C33 C34 -64.2(5) . . . . ?
C32 C30 C33 C34 57.9(5) . . . . ?
C38 C33 C34 C35 1.9(7) . . . . ?
C30 C33 C34 C35 -178.7(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C33 C34 C35 C39 -178.6(4) . . . . ?
C34 C35 C36 O4 179.6(4) . . . . ?
C39 C35 C36 O4 -2.3(6) . . . . ?
C34 C35 C36 C37 -2.6(7) . . . . ?
C39 C35 C36 C37 175.5(4) . . . . ?
O4 C36 C37 C38 -177.8(4) . . . . ?
C35 C36 C37 C38 4.5(7) . . . . ?
O4 C36 C37 C62 -0.1(7) . . . 2_557 ?
C35 C36 C37 C62 -177.8(4) . . . 2_557 ?
C34 C33 C38 C37 0.0(6) . . . . ?
C30 C33 C38 C37 -179.4(4) . . . . ?
C36 C37 C38 C33 -3.2(7) . . . . ?
C62 C37 C38 C33 179.1(4) 2_557 . . . ?
C34 C35 C39 N7 -1.1(7) . . . . ?
C36 C35 C39 N7 -179.1(4) . . . . ?
N7 C40 C41 N8 -70.5(4) . . . . ?
C45 C40 C41 N8 168.5(4) . . . . ?
N7 C40 C41 C42 171.8(4) . . . . ?
C45 C40 C41 C42 50.8(5) . . . . ?
N8 C41 C42 C43 -173.4(4) . . . . ?
C40 C41 C42 C43 -54.8(5) . . . . ?
C41 C42 C43 C44 59.6(6) . . . . ?
C42 C43 C44 C45 -59.5(6) . . . . ?
C43 C44 C45 C40 56.0(6) . . . . ?
N7 C40 C45 C44 -175.1(4) . . . . ?
C41 C40 C45 C44 -51.8(6) . . . . ?
C13 C12 C47 N4 -158.3(4) . . . . ?
C11 C12 C47 N4 18.2(7) . . . . ?
N4 C48 C49 N3 -54.1(5) . . . . ?
C53 C48 C49 N3 -177.4(4) . . . . ?
N4 C48 C49 C50 -177.6(4) . . . . ?
C53 C48 C49 C50 59.2(5) . . . . ?
N3 C49 C50 C51 177.2(4) . . . . ?
C48 C49 C50 C51 -59.7(6) . . . . ?
C49 C50 C51 C52 56.8(6) . . . . ?
C50 C51 C52 C53 -53.6(6) . . . . ?
N4 C48 C53 C52 -177.9(5) . . . . ?
C49 C48 C53 C52 -55.2(6) . . . . ?
C51 C52 C53 C48 52.8(7) . . . . ?
C27 C26 C54 N3 38.1(7) . . . . ?
C25 C26 C54 N3 -148.8(4) . . . . ?
C13 C14 C55 N5 4.1(7) . . . . ?
C15 C14 C55 N5 -176.8(4) . . . . ?
N5 C56 C57 N6 -57.7(5) . . . . ?
C61 C56 C57 N6 179.3(4) . . . . ?
N5 C56 C57 C58 -178.9(4) . . . . ?
C61 C56 C57 C58 58.1(5) . . . . ?
N6 C57 C58 C59 -175.6(4) . . . . ?
C56 C57 C58 C59 -56.2(5) . . . . ?
C57 C58 C59 C60 53.6(7) . . . . ?
C58 C59 C60 C61 -54.1(8) . . . . ?
C59 C60 C61 C56 56.0(7) . . . . ?
N5 C56 C61 C60 -179.0(4) . . . . ?
C57 C56 C61 C60 -58.2(6) . . . . ?
C2 C16 N1 C17 -177.2(3) . . . . ?
C22 C17 N1 C16 -125.1(4) . . . . ?
C18 C17 N1 C16 118.1(4) . . . . ?
C24 C23 N2 C18 -161.0(4) . . . . ?
C19 C18 N2 C23 -149.3(4) . . . . ?
C17 C18 N2 C23 91.8(5) . . . . ?
C26 C54 N3 C49 -167.6(4) . . . . ?
C48 C49 N3 C54 110.3(5) . . . . ?
C50 C49 N3 C54 -126.2(5) . . . . ?
C12 C47 N4 C48 -179.5(4) . . . . ?
C49 C48 N4 C47 121.1(5) . . . . ?
C53 C48 N4 C47 -115.7(5) . . . . ?
C14 C55 N5 C56 177.7(4) . . . . ?
C61 C56 N5 C55 -127.5(4) . . . . ?
C57 C56 N5 C55 111.0(4) . . . . ?
C37 C62 N6 C57 180.0(4) 2_557 . . . ?
C58 C57 N6 C62 -91.6(5) . . . . ?
C56 C57 N6 C62 146.6(4) . . . . ?
C35 C39 N7 C40 175.1(4) . . . . ?
C41 C40 N7 C39 113.2(4) . . . . ?
C45 C40 N7 C39 -123.3(5) . . . . ?
C6 C46 N8 C41 173.2(3) 2_557 . . . ?
C42 C41 N8 C46 -97.8(4) . . . . ?
C40 C41 N8 C46 141.4(4) . . . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_NC2-R
_database_code_depnum_ccdc_archive 'CCDC 1573820'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.	2020-03-12 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         'C58 H64 N8 O4, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C62 H80 N8 O8'
_chemical_formula_weight         1065.34

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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.7706(4)
_cell_length_b                   15.7706(4)
_cell_length_c                   23.9901(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5966.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.494
_cell_measurement_theta_max      27.203

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   0.991
_exptl_transmission_factor_max   0.992
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_absorpt_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  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54287
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6862
_reflns_number_gt                5971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'SMART (Bruker 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+1.7310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(14)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6862
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.98986(15) 0.48868(16) 0.09507(10) 0.0206(5) Uani 1 1 d . . . . .
H1 H 1.0107 0.5337 0.1211 0.025 Uiso 1 1 calc R U . . .
C2 C 0.91528(16) 0.44163(15) 0.12246(10) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.8929 0.3981 0.0959 0.025 Uiso 1 1 calc R U . . .
C3 C 0.94503(18) 0.39755(18) 0.17584(11) 0.0275(6) Uani 1 1 d . . . . .
H3A H 0.9639 0.4407 0.2031 0.033 Uiso 1 1 calc R U . . .
H3B H 0.8971 0.3658 0.1925 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0179(2) 0.33653(18) 0.16359(13) 0.0343(7) Uani 1 1 d . . . . .
H4A H 1.0375 0.3104 0.1988 0.041 Uiso 1 1 calc R U . . .
H4B H 0.9976 0.2906 0.1388 0.041 Uiso 1 1 calc R U . . .
C5 C 1.09160(18) 0.3824(2) 0.13587(13) 0.0345(7) Uani 1 1 d . . . . .
H5A H 1.1367 0.3411 0.1266 0.041 Uiso 1 1 calc R U . . .
H5B H 1.1156 0.4246 0.1621 0.041 Uiso 1 1 calc R U . . .
C6 C 1.06236(17) 0.42744(18) 0.08244(11) 0.0286(6) Uani 1 1 d . . . . .
H6A H 1.1105 0.4591 0.0660 0.034 Uiso 1 1 calc R U . . .
H6B H 1.0432 0.3848 0.0549 0.034 Uiso 1 1 calc R U . . .
C7 C 0.95801(16) 0.60902(16) 0.04339(11) 0.0221(5) Uani 1 1 d . . . . .
H7 H 0.9762 0.6374 0.0762 0.026 Uiso 1 1 calc R U . . .
C8 C 0.92948(16) 0.66157(16) -0.00378(11) 0.0220(5) Uani 1 1 d . . . . .
C9 C 0.96274(16) 0.74425(16) -0.00772(10) 0.0221(5) Uani 1 1 d . . . . .
C10 C 0.93733(16) 0.79750(16) -0.05182(10) 0.0216(5) Uani 1 1 d . . . . .
C11 C 0.87850(16) 0.76724(16) -0.09072(10) 0.0218(5) Uani 1 1 d . . . . .
H11 H 0.8606 0.8035 -0.1201 0.026 Uiso 1 1 calc R U . . .
C12 C 0.84584(15) 0.68613(15) -0.08756(10) 0.0198(5) Uani 1 1 d . . . . .
C13 C 0.87188(16) 0.63407(15) -0.04376(10) 0.0209(5) Uani 1 1 d . . . . .
H13 H 0.8496 0.5782 -0.0412 0.025 Uiso 1 1 calc R U . . .
C14 C 0.78604(15) 0.65384(16) -0.13214(10) 0.0217(5) Uani 1 1 d . . . . .
H14A H 0.8061 0.5974 -0.1444 0.026 Uiso 1 1 calc R U . . .
H14B H 0.7897 0.6923 -0.1646 0.026 Uiso 1 1 calc R U . . .
C15 C 0.96912(17) 0.88365(17) -0.05543(10) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.9464 0.9203 -0.0831 0.029 Uiso 1 1 calc R U . . .
C16 C 1.04570(17) 1.00265(16) -0.02504(11) 0.0255(6) Uani 1 1 d . . . . .
H16 H 1.0222 1.0270 -0.0603 0.031 Uiso 1 1 calc R U . . .
C17 C 1.14087(18) 1.01861(19) -0.02313(13) 0.0339(7) Uani 1 1 d . . . . .
H17A H 1.1683 0.9913 -0.0556 0.041 Uiso 1 1 calc R U . . .
H17B H 1.1648 0.9932 0.0111 0.041 Uiso 1 1 calc R U . . .
C18 C 1.15945(19) 1.11379(19) -0.02389(14) 0.0387(7) Uani 1 1 d . . . . .
H18A H 1.1408 1.1380 -0.0599 0.046 Uiso 1 1 calc R U . . .
H18B H 1.2213 1.1230 -0.0205 0.046 Uiso 1 1 calc R U . . .
C19 C 0.77960(16) 0.49331(16) 0.10829(10) 0.0230(5) Uani 1 1 d . . . . .
H19 H 0.7743 0.4436 0.0863 0.028 Uiso 1 1 calc R U . . .
C20 C 0.70722(16) 0.55206(16) 0.10887(10) 0.0222(5) Uani 1 1 d . . . . .
C21 C 0.62812(16) 0.51982(16) 0.09270(10) 0.0220(5) Uani 1 1 d . . . . .
C22 C 0.55900(16) 0.57521(16) 0.08451(10) 0.0213(5) Uani 1 1 d . . . . .
C23 C 0.56931(15) 0.66135(16) 0.09586(10) 0.0206(5) Uani 1 1 d . . . . .
H23 H 0.5230 0.6989 0.0901 0.025 Uiso 1 1 calc R U . . .
C24 C 0.64615(16) 0.69366(16) 0.11544(10) 0.0203(5) Uani 1 1 d . . . . .
C25 C 0.71448(15) 0.63851(16) 0.12045(10) 0.0213(5) Uani 1 1 d . . . . .
H25 H 0.7678 0.6603 0.1321 0.026 Uiso 1 1 calc R U . . .
C26 C 0.47951(16) 0.54246(17) 0.06246(10) 0.0219(5) Uani 1 1 d . . . . .
H26 H 0.4360 0.5806 0.0514 0.026 Uiso 1 1 calc R U . . .
C27 C 0.39513(16) 0.42868(16) 0.02822(11) 0.0228(5) Uani 1 1 d . . . . .
H27 H 0.3531 0.4751 0.0216 0.027 Uiso 1 1 calc R U . . .
C28 C 0.35346(17) 0.35743(19) 0.06127(12) 0.0307(6) Uani 1 1 d . . . . .
H28A H 0.3968 0.3147 0.0713 0.037 Uiso 1 1 calc R U . . .
H28B H 0.3296 0.3807 0.0962 0.037 Uiso 1 1 calc R U . . .
C29 C 0.28325(19) 0.3149(2) 0.02809(13) 0.0356(7) Uani 1 1 d . . . . .
H29A H 0.2365 0.3558 0.0221 0.043 Uiso 1 1 calc R U . . .
H29B H 0.2605 0.2665 0.0497 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7094(2) 0.2781(2) 0.01402(15) 0.0478(9) Uani 1 1 d . . . . .
H30A H 0.6647 0.2361 0.0053 0.057 Uiso 1 1 calc R U . . .
H30B H 0.6911 0.3098 0.0476 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7896(3) 0.2318(2) 0.02721(15) 0.0496(9) Uani 1 1 d . . . . .
H31A H 0.8109 0.2041 -0.0066 0.074 Uiso 1 1 calc R U . . .
H31B H 0.7785 0.1889 0.0558 0.074 Uiso 1 1 calc R U . . .
H31C H 0.8321 0.2720 0.0410 0.074 Uiso 1 1 calc R U . . .
N1 N 0.96003(13) 0.52858(13) 0.04342(8) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.84828(13) 0.50338(14) 0.13463(8) 0.0220(4) Uani 1 1 d . . . . .
N3 N 1.02644(14) 0.91209(14) -0.02294(9) 0.0259(5) Uani 1 1 d . . . . .
N4 N 0.46800(13) 0.46211(14) 0.05791(9) 0.0238(5) Uani 1 1 d . . . . .
O1 O 1.01870(12) 0.77056(12) 0.03068(8) 0.0299(4) Uani 1 1 d . . . . .
H1A H 1.0343 0.8202 0.0231 0.045 Uiso 1 1 calc R U . . .
O2 O 0.62051(12) 0.43530(11) 0.08577(8) 0.0283(4) Uani 1 1 d . . . . .
H2C H 0.5703 0.4236 0.0750 0.042 Uiso 1 1 d R U . . .
O3 O 0.71634(14) 0.33621(15) -0.03155(10) 0.0422(5) Uani 1 1 d . . . . .
H3 H 0.7605 0.3654 -0.0278 0.063 Uiso 1 1 calc R U . . .
O4 O 0.91194(14) 0.62567(14) 0.21531(9) 0.0396(5) Uani 1 1 d . . . . .
H4C H 0.8933 0.5901 0.1917 0.059 Uiso 1 1 d R U . . .
H4D H 0.9260 0.5999 0.2450 0.059 Uiso 1 1 d 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
C1 N1 1.467(3) . ?
C1 C6 1.527(4) . ?
C1 C2 1.538(3) . ?
C1 H1 1.0000 . ?
C2 N2 1.466(3) . ?
C2 C3 1.531(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.536(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.269(3) . ?
C7 C8 1.473(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.391(4) . ?
C8 C9 1.409(3) . ?
C9 O1 1.342(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.400(3) . ?
C10 C15 1.451(4) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 C14 1.514(3) . ?
C13 H13 0.9500 . ?
C14 C24 1.516(3) 7 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.275(3) . ?
C15 H15 0.9500 . ?
C16 N3 1.461(3) . ?
C16 C17 1.522(4) . ?
C16 C16 1.538(6) 7 ?
C16 H16 1.0000 . ?
C17 C18 1.529(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.533(7) 7 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N2 1.264(3) . ?
C19 C20 1.470(3) . ?
C19 H19 0.9500 . ?
C20 C25 1.396(4) . ?
C20 C21 1.402(4) . ?
C21 O2 1.349(3) . ?
C21 C22 1.411(4) . ?
C22 C23 1.395(4) . ?
C22 C26 1.455(3) . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 C14 1.516(3) 7 ?
C25 H25 0.9500 . ?
C26 N4 1.285(3) . ?
C26 H26 0.9500 . ?
C27 N4 1.451(3) . ?
C27 C28 1.524(4) . ?
C27 C27 1.547(5) 7 ?
C27 H27 1.0000 . ?
C28 C29 1.520(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C29 1.521(6) 7 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O3 1.430(4) . ?
C30 C31 1.495(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1 H1A 0.8400 . ?
O2 H2C 0.8531 . ?
O3 H3 0.8400 . ?
O4 H4C 0.8499 . ?
O4 H4D 0.8500 . ?

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
N1 C1 C6 110.1(2) . . ?
N1 C1 C2 108.82(19) . . ?
C6 C1 C2 110.6(2) . . ?
N1 C1 H1 109.1 . . ?
C6 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
N2 C2 C3 110.8(2) . . ?
N2 C2 C1 108.40(19) . . ?
C3 C2 C1 110.0(2) . . ?
N2 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C4 C3 C2 110.8(2) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.0(2) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 110.6(2) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C8 124.8(2) . . ?
N1 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C13 C8 C9 119.1(2) . . ?
C13 C8 C7 123.6(2) . . ?
C9 C8 C7 117.3(2) . . ?
O1 C9 C8 119.0(2) . . ?
O1 C9 C10 121.2(2) . . ?
C8 C9 C10 119.7(2) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 C15 120.6(2) . . ?
C9 C10 C15 120.3(2) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.5(2) . . ?
C11 C12 C14 120.3(2) . . ?
C13 C12 C14 121.2(2) . . ?
C8 C13 C12 121.9(2) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C14 C24 116.0(2) . 7 ?
C12 C14 H14A 108.3 . . ?
C24 C14 H14A 108.3 7 . ?
C12 C14 H14B 108.3 . . ?
C24 C14 H14B 108.3 7 . ?
H14A C14 H14B 107.4 . . ?
N3 C15 C10 122.6(2) . . ?
N3 C15 H15 118.7 . . ?
C10 C15 H15 118.7 . . ?
N3 C16 C17 111.4(2) . . ?
N3 C16 C16 108.23(17) . 7 ?
C17 C16 C16 109.80(19) . 7 ?
N3 C16 H16 109.1 . . ?
C17 C16 H16 109.1 . . ?
C16 C16 H16 109.1 7 . ?
C16 C17 C18 110.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C18 111.2(2) . 7 ?
C17 C18 H18A 109.4 . . ?
C18 C18 H18A 109.4 7 . ?
C17 C18 H18B 109.4 . . ?
C18 C18 H18B 109.4 7 . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C20 125.6(2) . . ?
N2 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
C25 C20 C21 118.8(2) . . ?
C25 C20 C19 123.6(2) . . ?
C21 C20 C19 117.4(2) . . ?
O2 C21 C20 118.2(2) . . ?
O2 C21 C22 121.7(2) . . ?
C20 C21 C22 120.1(2) . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 C26 121.1(2) . . ?
C21 C22 C26 119.8(2) . . ?
C22 C23 C24 121.5(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C14 121.1(2) . 7 ?
C23 C24 C14 120.6(2) . 7 ?
C24 C25 C20 122.0(2) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
N4 C26 C22 120.2(2) . . ?
N4 C26 H26 119.9 . . ?
C22 C26 H26 119.9 . . ?
N4 C27 C28 110.7(2) . . ?
N4 C27 C27 106.44(17) . 7 ?
C28 C27 C27 110.53(18) . 7 ?
N4 C27 H27 109.7 . . ?
C28 C27 H27 109.7 . . ?
C27 C27 H27 109.7 7 . ?
C29 C28 C27 111.5(2) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C29 111.7(2) . 7 ?
C28 C29 H29A 109.3 . . ?
C29 C29 H29A 109.3 7 . ?
C28 C29 H29B 109.3 . . ?
C29 C29 H29B 109.3 7 . ?
H29A C29 H29B 107.9 . . ?
O3 C30 C31 114.2(3) . . ?
O3 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
O3 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
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 . . ?
C7 N1 C1 115.9(2) . . ?
C19 N2 C2 115.8(2) . . ?
C15 N3 C16 118.0(2) . . ?
C26 N4 C27 120.8(2) . . ?
C9 O1 H1A 109.5 . . ?
C21 O2 H2C 109.5 . . ?
C30 O3 H3 109.5 . . ?
H4C O4 H4D 109.5 . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.042

