# Electronic Supplementary Material (ESI) for Polymer 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_MX0027c
_database_code_depnum_ccdc_archive 'CCDC 2010533'
loop_
_audit_author_name
_audit_author_address
'Gregory Imler'
;Naval Research Laboratory
United States of America
;
_audit_update_record             
;
2020-06-17 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 N4 O6'
_chemical_formula_sum            'C22 H18 N4 O6'
_chemical_formula_weight         434.40

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

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

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

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

_cell_length_a                   9.4021(3)
_cell_length_b                   13.6517(3)
_cell_length_c                   24.7468(6)
_cell_angle_alpha                95.6130(14)
_cell_angle_beta                 95.4022(15)
_cell_angle_gamma                91.5873(15)
_cell_volume                     3144.91(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7324
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      68.28

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.860
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   '1uS microfocus'
_diffrn_radiation_monochromator  'Montel multilayer optics'
_diffrn_measurement_device_type  'Photon II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23257
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.255
_diffrn_reflns_theta_max         68.450
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measured_fraction_theta_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_point_group_measured_fraction_full 0.893
_reflns_number_total             10290
_reflns_number_gt                6670
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_cell_refinement       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_data_reduction        
;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_structure_solution    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_computing_publication_material  'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_refine_special_details          
;
This material appears to be a commensurately modulated structure.  
The structure that is shown here is the superstructure with an 
a-axis that has been doubled compared to the actual unit cell.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+0.2724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10290
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.2161(3) 0.42351(17) 0.86325(9) 0.0684(6) Uani 1 1 d . . . . .
H1 H 0.2234 0.4719 0.8396 0.082 Uiso 1 1 calc R U . . .
C2 C 0.2239(3) 0.44905(19) 0.91852(10) 0.0757(7) Uani 1 1 d . . . . .
H2 H 0.2350 0.5151 0.9320 0.091 Uiso 1 1 calc R U . . .
C3 C 0.2156(3) 0.37874(19) 0.95429(9) 0.0692(6) Uani 1 1 d . . . . .
H3 H 0.2204 0.3968 0.9917 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2000(2) 0.28139(19) 0.93407(9) 0.0665(6) Uani 1 1 d . . . . .
H4 H 0.1952 0.2332 0.9580 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1915(2) 0.25427(17) 0.87892(9) 0.0595(5) Uani 1 1 d . . . . .
H5 H 0.1818 0.1880 0.8657 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1973(2) 0.32539(15) 0.84289(8) 0.0518(5) Uani 1 1 d . . . . .
N7 N 0.1835(2) 0.29347(14) 0.78655(7) 0.0654(5) Uani 1 1 d . . . . .
H7 H 0.1577 0.2327 0.7775 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2062(4) 0.34709(18) 0.74618(9) 0.0809(8) Uani 1 1 d . . . . .
O9 O 0.2461(4) 0.43206(16) 0.75000(8) 0.1452(13) Uani 1 1 d . . . . .
O10 O 0.1808(2) 0.29346(13) 0.69749(6) 0.0870(6) Uani 1 1 d . . . . .
C11 C 0.2144(4) 0.3438(2) 0.65190(10) 0.0978(10) Uani 1 1 d . . . . .
H11A H 0.3145 0.3651 0.6560 0.117 Uiso 1 1 calc R U . . .
H11B H 0.1567 0.4012 0.6491 0.117 Uiso 1 1 calc R U . . .
C12 C 0.1830(3) 0.27284(19) 0.60252(9) 0.0770(7) Uani 1 1 d . . . . .
O13 O 0.2604(2) 0.19120(15) 0.60077(7) 0.0919(6) Uani 1 1 d . . . . .
N14 N 0.2193(3) 0.13407(17) 0.55135(8) 0.0860(7) Uani 1 1 d . . . . .
C16 C 0.0964(3) 0.27229(18) 0.55735(9) 0.0752(7) Uani 1 1 d . . . . .
H16 H 0.0323 0.3200 0.5480 0.090 Uiso 1 1 calc R U . . .
C15 C 0.1222(3) 0.18337(17) 0.52621(8) 0.0625(6) Uani 1 1 d . . . . .
C17 C 0.0565(3) 0.14251(17) 0.47258(8) 0.0618(6) Uani 1 1 d . . . . .
N18 N -0.0365(3) 0.19333(19) 0.44638(9) 0.0955(8) Uani 1 1 d . . . . .
O19 O -0.0774(2) 0.13653(16) 0.39721(7) 0.0959(6) Uani 1 1 d . . . . .
C20 C -0.0047(3) 0.05302(18) 0.39626(9) 0.0660(6) Uani 1 1 d . . . . .
C21 C 0.0806(3) 0.05312(17) 0.44203(8) 0.0642(6) Uani 1 1 d . . . . .
H21 H 0.1428 0.0047 0.4518 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0317(3) -0.0158(2) 0.34573(9) 0.0756(7) Uani 1 1 d . . . . .
H22A H 0.0036 -0.0803 0.3517 0.091 Uiso 1 1 calc R U . . .
H22B H -0.1332 -0.0225 0.3340 0.091 Uiso 1 1 calc R U . . .
O23 O 0.04395(18) 0.02733(12) 0.30569(6) 0.0694(4) Uani 1 1 d . . . . .
C24 C 0.0273(2) -0.02146(16) 0.25520(8) 0.0538(5) Uani 1 1 d . . . . .
O25 O -0.0417(2) -0.09726(13) 0.24436(6) 0.0810(5) Uani 1 1 d . . . . .
C27 C 0.10633(18) -0.00118(15) 0.16532(7) 0.0455(4) Uani 1 1 d . . . . .
N26 N 0.09743(18) 0.02843(13) 0.22119(6) 0.0547(4) Uani 1 1 d . . . . .
H26 H 0.1406 0.0831 0.2345 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1198(2) -0.12379(18) 0.09040(9) 0.0623(6) Uani 1 1 d . . . . .
H29 H 0.1207 -0.1897 0.0768 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1106(2) -0.09916(16) 0.14528(8) 0.0550(5) Uani 1 1 d . . . . .
H28 H 0.1072 -0.1482 0.1687 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1278(2) -0.05155(19) 0.05551(8) 0.0613(6) Uani 1 1 d . . . . .
H30 H 0.1340 -0.0684 0.0185 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1264(2) 0.04567(18) 0.07593(9) 0.0619(6) Uani 1 1 d . . . . .
H31 H 0.1334 0.0946 0.0526 0.074 Uiso 1 1 calc R U . . .
C32 C 0.1146(2) 0.07172(16) 0.13049(8) 0.0547(5) Uani 1 1 d . . . . .
H32 H 0.1124 0.1377 0.1438 0.066 Uiso 1 1 calc R U . . .
C33 C 0.1952(2) 0.72456(17) 0.86011(9) 0.0598(5) Uani 1 1 d . . . . .
H33 H 0.2806 0.7512 0.8508 0.072 Uiso 1 1 calc R U . . .
C34 C 0.1574(3) 0.74290(19) 0.91223(9) 0.0691(6) Uani 1 1 d . . . . .
H34 H 0.2178 0.7821 0.9380 0.083 Uiso 1 1 calc R U . . .
C35 C 0.0324(3) 0.70457(19) 0.92699(10) 0.0693(6) Uani 1 1 d . . . . .
H35 H 0.0081 0.7173 0.9625 0.083 Uiso 1 1 calc R U . . .
C36 C -0.0557(3) 0.6476(2) 0.88912(12) 0.0778(7) Uani 1 1 d . . . . .
H36 H -0.1412 0.6220 0.8988 0.093 Uiso 1 1 calc R U . . .
C37 C -0.0201(3) 0.62730(18) 0.83645(11) 0.0720(7) Uani 1 1 d . . . . .
H37 H -0.0808 0.5874 0.8111 0.086 Uiso 1 1 calc R U . . .
C38 C 0.1062(2) 0.66645(15) 0.82144(8) 0.0530(5) Uani 1 1 d . . . . .
N39 N 0.1444(2) 0.64031(14) 0.76837(7) 0.0690(5) Uani 1 1 d . . . . .
H39 H 0.1181 0.5820 0.7539 0.083 Uiso 1 1 calc R U . . .
C40 C 0.2173(2) 0.69623(15) 0.73789(8) 0.0539(5) Uani 1 1 d . . . . .
O41 O 0.2498(2) 0.78149(13) 0.74759(7) 0.0817(5) Uani 1 1 d . . . . .
O42 O 0.2429(2) 0.64245(12) 0.69180(6) 0.0810(5) Uani 1 1 d . . . . .
C43 C 0.3217(3) 0.69004(18) 0.65424(9) 0.0668(6) Uani 1 1 d . . . . .
H43A H 0.4203 0.7034 0.6691 0.080 Uiso 1 1 calc R U . . .
H43B H 0.2794 0.7517 0.6463 0.080 Uiso 1 1 calc R U . . .
C44 C 0.3136(2) 0.61946(17) 0.60419(9) 0.0612(5) Uani 1 1 d . . . . .
O45 O 0.4005(2) 0.54277(14) 0.60546(6) 0.0802(5) Uani 1 1 d . . . . .
N46 N 0.3736(3) 0.48303(16) 0.55611(8) 0.0793(6) Uani 1 1 d . . . . .
C47 C 0.2738(2) 0.52607(16) 0.52796(8) 0.0565(5) Uani 1 1 d . . . . .
C48 C 0.2330(3) 0.61257(17) 0.55669(8) 0.0624(6) Uani 1 1 d . . . . .
H48 H 0.1645 0.6558 0.5451 0.075 Uiso 1 1 calc R U . . .
C49 C 0.2194(2) 0.48038(16) 0.47339(8) 0.0556(5) Uani 1 1 d . . . . .
N50 N 0.1194(2) 0.52283(16) 0.44495(8) 0.0735(6) Uani 1 1 d . . . . .
O51 O 0.09318(19) 0.46305(13) 0.39554(6) 0.0732(5) Uani 1 1 d . . . . .
C52 C 0.1806(2) 0.38644(17) 0.39721(8) 0.0598(5) Uani 1 1 d . . . . .
C53 C 0.2602(3) 0.39328(17) 0.44472(9) 0.0649(6) Uani 1 1 d . . . . .
H53 H 0.3282 0.3499 0.4565 0.078 Uiso 1 1 calc R U . . .
C54 C 0.1739(3) 0.31540(18) 0.34717(8) 0.0651(6) Uani 1 1 d . . . . .
H54A H 0.2111 0.2526 0.3558 0.078 Uiso 1 1 calc R U . . .
H54B H 0.0761 0.3048 0.3308 0.078 Uiso 1 1 calc R U . . .
O55 O 0.2610(2) 0.36043(11) 0.31089(6) 0.0739(5) Uani 1 1 d . . . . .
C56 C 0.2891(2) 0.30361(15) 0.26579(8) 0.0523(5) Uani 1 1 d . . . . .
O57 O 0.2507(2) 0.21911(12) 0.25639(6) 0.0780(5) Uani 1 1 d . . . . .
N58 N 0.3673(2) 0.35712(13) 0.23582(7) 0.0635(5) Uani 1 1 d . . . . .
H58 H 0.3993 0.4139 0.2509 0.076 Uiso 1 1 calc R U . . .
C59 C 0.4026(2) 0.33036(15) 0.18220(8) 0.0511(5) Uani 1 1 d . . . . .
C60 C 0.4050(2) 0.23350(16) 0.15970(8) 0.0548(5) Uani 1 1 d . . . . .
H60 H 0.3889 0.1822 0.1807 0.066 Uiso 1 1 calc R U . . .
C61 C 0.4314(2) 0.21353(18) 0.10582(9) 0.0636(6) Uani 1 1 d . . . . .
H61 H 0.4301 0.1486 0.0903 0.076 Uiso 1 1 calc R U . . .
C62 C 0.4596(2) 0.2890(2) 0.07492(9) 0.0671(6) Uani 1 1 d . . . . .
H62 H 0.4764 0.2753 0.0386 0.080 Uiso 1 1 calc R U . . .
C63 C 0.4627(3) 0.3845(2) 0.09805(11) 0.0734(7) Uani 1 1 d . . . . .
H63 H 0.4829 0.4355 0.0774 0.088 Uiso 1 1 calc R U . . .
C64 C 0.4362(3) 0.40543(18) 0.15152(10) 0.0686(6) Uani 1 1 d . . . . .
H64 H 0.4409 0.4704 0.1671 0.082 Uiso 1 1 calc R U . . .
C65 C 0.5059(2) 1.04975(16) 0.86971(8) 0.0572(5) Uani 1 1 d . . . . .
H65 H 0.5900 1.0673 0.8555 0.069 Uiso 1 1 calc R U . . .
C66 C 0.4911(2) 1.07195(17) 0.92427(8) 0.0603(5) Uani 1 1 d . . . . .
H66 H 0.5655 1.1053 0.9467 0.072 Uiso 1 1 calc R U . . .
C67 C 0.3685(2) 1.04572(17) 0.94616(8) 0.0575(5) Uani 1 1 d . . . . .
H67 H 0.3598 1.0607 0.9832 0.069 Uiso 1 1 calc R U . . .
C68 C 0.2584(2) 0.99685(19) 0.91244(9) 0.0649(6) Uani 1 1 d . . . . .
H68 H 0.1749 0.9786 0.9269 0.078 Uiso 1 1 calc R U . . .
C69 C 0.2709(2) 0.97497(16) 0.85795(8) 0.0571(5) Uani 1 1 d . . . . .
H69 H 0.1958 0.9424 0.8355 0.068 Uiso 1 1 calc R U . . .
C70 C 0.39457(19) 1.00098(14) 0.83619(7) 0.0456(4) Uani 1 1 d . . . . .
N71 N 0.40439(18) 0.97222(12) 0.78014(6) 0.0538(4) Uani 1 1 d . . . . .
H71 H 0.3593 0.9185 0.7664 0.065 Uiso 1 1 calc R U . . .
C72 C 0.4768(2) 1.02048(15) 0.74664(8) 0.0540(5) Uani 1 1 d . . . . .
O73 O 0.5466(2) 1.09596(14) 0.75762(7) 0.0875(6) Uani 1 1 d . . . . .
O74 O 0.46063(18) 0.97199(12) 0.69621(6) 0.0686(4) Uani 1 1 d . . . . .
C75 C 0.5383(3) 1.0142(2) 0.65636(9) 0.0738(7) Uani 1 1 d . . . . .
H75A H 0.6395 1.0209 0.6686 0.089 Uiso 1 1 calc R U . . .
H75B H 0.5035 1.0786 0.6497 0.089 Uiso 1 1 calc R U . . .
C76 C 0.5127(3) 0.94432(18) 0.60612(9) 0.0654(6) Uani 1 1 d . . . . .
O77 O 0.5873(2) 0.86164(16) 0.60592(7) 0.0949(6) Uani 1 1 d . . . . .
N78 N 0.5472(3) 0.80338(19) 0.55685(9) 0.0946(8) Uani 1 1 d . . . . .
C79 C 0.4525(3) 0.85294(17) 0.53028(8) 0.0610(5) Uani 1 1 d . . . . .
C80 C 0.4283(3) 0.94277(17) 0.56018(8) 0.0657(6) Uani 1 1 d . . . . .
H80 H 0.3661 0.9909 0.5498 0.079 Uiso 1 1 calc R U . . .
C81 C 0.3878(3) 0.81054(17) 0.47703(8) 0.0633(6) Uani 1 1 d . . . . .
N82 N 0.2891(3) 0.85893(18) 0.45169(9) 0.0898(7) Uani 1 1 d . . . . .
O83 O 0.2480(2) 0.80015(16) 0.40289(7) 0.0968(6) Uani 1 1 d . . . . .
C84 C 0.3266(3) 0.71906(19) 0.40151(9) 0.0770(7) Uani 1 1 d . . . . .
C85 C 0.4141(3) 0.72134(18) 0.44637(9) 0.0742(7) Uani 1 1 d . . . . .
H85 H 0.4792 0.6744 0.4558 0.089 Uiso 1 1 calc R U . . .
C86 C 0.2957(4) 0.6475(2) 0.35217(10) 0.0958(10) Uani 1 1 d . . . . .
H86A H 0.3513 0.5892 0.3555 0.115 Uiso 1 1 calc R U . . .
H86B H 0.1950 0.6278 0.3471 0.115 Uiso 1 1 calc R U . . .
O87 O 0.3348(3) 0.69802(13) 0.30732(6) 0.0922(6) Uani 1 1 d . . . . .
C88 C 0.3017(3) 0.64832(18) 0.25772(9) 0.0726(7) Uani 1 1 d . . . . .
O89 O 0.2564(3) 0.56456(13) 0.25154(7) 0.0996(7) Uani 1 1 d . . . . .
N90 N 0.3309(2) 0.70450(14) 0.21892(7) 0.0689(5) Uani 1 1 d . . . . .
H90 H 0.3625 0.7639 0.2289 0.083 Uiso 1 1 calc R U . . .
C91 C 0.3138(2) 0.67353(14) 0.16235(8) 0.0512(5) Uani 1 1 d . . . . .
C92 C 0.4205(2) 0.69816(19) 0.13197(9) 0.0663(6) Uani 1 1 d . . . . .
H92 H 0.5024 0.7324 0.1487 0.080 Uiso 1 1 calc R U . . .
C93 C 0.4069(3) 0.6726(2) 0.07701(11) 0.0842(8) Uani 1 1 d . . . . .
H93 H 0.4804 0.6894 0.0566 0.101 Uiso 1 1 calc R U . . .
C94 C 0.2883(4) 0.6231(2) 0.05158(10) 0.0825(8) Uani 1 1 d . . . . .
H94 H 0.2802 0.6063 0.0141 0.099 Uiso 1 1 calc R U . . .
C95 C 0.1808(3) 0.59828(19) 0.08185(12) 0.0837(8) Uani 1 1 d . . . . .
H95 H 0.0993 0.5641 0.0647 0.100 Uiso 1 1 calc R U . . .
C96 C 0.1917(3) 0.62342(18) 0.13775(10) 0.0672(6) Uani 1 1 d . . . . .
H96 H 0.1182 0.6068 0.1582 0.081 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 C2 1.373(3) . ?
C1 C6 1.385(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 N7 1.412(3) . ?
N7 C8 1.324(3) . ?
N7 H7 0.8600 . ?
C8 O9 1.201(3) . ?
C8 O10 1.345(3) . ?
O10 C11 1.432(3) . ?
C11 C12 1.485(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C16 1.319(4) . ?
C12 O13 1.347(3) . ?
O13 N14 1.400(3) . ?
N14 C15 1.298(3) . ?
C16 C15 1.412(3) . ?
C16 H16 0.9300 . ?
C15 C17 1.461(3) . ?
C17 N18 1.297(3) . ?
C17 C21 1.407(3) . ?
N18 O19 1.393(3) . ?
O19 C20 1.345(3) . ?
C20 C21 1.324(3) . ?
C20 C22 1.486(3) . ?
C21 H21 0.9300 . ?
C22 O23 1.434(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O23 C24 1.350(2) . ?
C24 O25 1.200(3) . ?
C24 N26 1.341(3) . ?
C27 C28 1.383(3) . ?
C27 C32 1.384(3) . ?
C27 N26 1.413(2) . ?
N26 H26 0.8600 . ?
C29 C30 1.378(4) . ?
C29 C28 1.378(3) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C30 C31 1.374(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.371(3) . ?
C33 C38 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.358(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9300 . ?
C38 N39 1.409(3) . ?
N39 C40 1.342(3) . ?
N39 H39 0.8600 . ?
C40 O41 1.191(3) . ?
C40 O42 1.340(2) . ?
O42 C43 1.434(3) . ?
C43 C44 1.488(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C48 1.331(3) . ?
C44 O45 1.347(3) . ?
O45 N46 1.399(2) . ?
N46 C47 1.304(3) . ?
C47 C48 1.400(3) . ?
C47 C49 1.470(3) . ?
C48 H48 0.9300 . ?
C49 N50 1.304(3) . ?
C49 C53 1.406(3) . ?
N50 O51 1.400(2) . ?
O51 C52 1.350(3) . ?
C52 C53 1.327(3) . ?
C52 C54 1.492(3) . ?
C53 H53 0.9300 . ?
C54 O55 1.440(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O55 C56 1.347(2) . ?
C56 O57 1.193(3) . ?
C56 N58 1.342(3) . ?
N58 C59 1.414(3) . ?
N58 H58 0.8600 . ?
C59 C64 1.381(3) . ?
C59 C60 1.385(3) . ?
C60 C61 1.382(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.369(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.373(4) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.375(3) . ?
C65 C70 1.385(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.373(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.380(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.369(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(3) . ?
C69 H69 0.9300 . ?
C70 N71 1.416(2) . ?
N71 C72 1.332(3) . ?
N71 H71 0.8600 . ?
C72 O73 1.200(3) . ?
C72 O74 1.347(2) . ?
O74 C75 1.436(3) . ?
C75 C76 1.487(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C80 1.322(3) . ?
C76 O77 1.345(3) . ?
O77 N78 1.399(3) . ?
N78 C79 1.301(3) . ?
C79 C80 1.405(3) . ?
C79 C81 1.457(3) . ?
C80 H80 0.9300 . ?
C81 N82 1.302(3) . ?
C81 C85 1.411(3) . ?
N82 O83 1.399(3) . ?
O83 C84 1.347(3) . ?
C84 C85 1.315(4) . ?
C84 C86 1.488(3) . ?
C85 H85 0.9300 . ?
C86 O87 1.434(3) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
O87 C88 1.348(3) . ?
C88 O89 1.199(3) . ?
C88 N90 1.330(3) . ?
N90 C91 1.415(3) . ?
N90 H90 0.8600 . ?
C91 C92 1.363(3) . ?
C91 C96 1.379(3) . ?
C92 C93 1.364(3) . ?
C92 H92 0.9300 . ?
C93 C94 1.356(4) . ?
C93 H93 0.9300 . ?
C94 C95 1.369(4) . ?
C94 H94 0.9300 . ?
C95 C96 1.386(4) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.7(2) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.22(19) . . ?
C5 C6 N7 117.67(19) . . ?
C1 C6 N7 123.1(2) . . ?
C8 N7 C6 126.97(19) . . ?
C8 N7 H7 116.5 . . ?
C6 N7 H7 116.5 . . ?
O9 C8 N7 127.1(2) . . ?
O9 C8 O10 121.7(2) . . ?
N7 C8 O10 111.1(2) . . ?
C8 O10 C11 114.6(2) . . ?
O10 C11 C12 106.8(2) . . ?
O10 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
O10 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C16 C12 O13 110.1(2) . . ?
C16 C12 C11 134.0(3) . . ?
O13 C12 C11 115.9(3) . . ?
C12 O13 N14 108.25(18) . . ?
C15 N14 O13 105.36(18) . . ?
C12 C16 C15 104.9(2) . . ?
C12 C16 H16 127.6 . . ?
C15 C16 H16 127.6 . . ?
N14 C15 C16 111.4(2) . . ?
N14 C15 C17 118.8(2) . . ?
C16 C15 C17 129.7(2) . . ?
N18 C17 C21 111.3(2) . . ?
N18 C17 C15 119.0(2) . . ?
C21 C17 C15 129.6(2) . . ?
C17 N18 O19 105.60(19) . . ?
C20 O19 N18 108.43(17) . . ?
C21 C20 O19 109.7(2) . . ?
C21 C20 C22 134.3(2) . . ?
O19 C20 C22 116.0(2) . . ?
C20 C21 C17 105.0(2) . . ?
C20 C21 H21 127.5 . . ?
C17 C21 H21 127.5 . . ?
O23 C22 C20 105.5(2) . . ?
O23 C22 H22A 110.6 . . ?
C20 C22 H22A 110.6 . . ?
O23 C22 H22B 110.6 . . ?
C20 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
C24 O23 C22 115.28(17) . . ?
O25 C24 N26 127.41(18) . . ?
O25 C24 O23 123.11(19) . . ?
N26 C24 O23 109.48(17) . . ?
C28 C27 C32 119.96(18) . . ?
C28 C27 N26 122.22(19) . . ?
C32 C27 N26 117.79(18) . . ?
C24 N26 C27 125.51(17) . . ?
C24 N26 H26 117.2 . . ?
C27 N26 H26 117.2 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C31 C30 C29 119.36(19) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C34 C33 C38 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C38 C33 H33 120.1 . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C33 C38 C37 118.9(2) . . ?
C33 C38 N39 122.0(2) . . ?
C37 C38 N39 118.95(19) . . ?
C40 N39 C38 127.27(18) . . ?
C40 N39 H39 116.4 . . ?
C38 N39 H39 116.4 . . ?
O41 C40 O42 123.5(2) . . ?
O41 C40 N39 127.04(19) . . ?
O42 C40 N39 109.33(18) . . ?
C40 O42 C43 117.22(18) . . ?
O42 C43 C44 105.24(19) . . ?
O42 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O42 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C48 C44 O45 109.74(19) . . ?
C48 C44 C43 133.6(2) . . ?
O45 C44 C43 116.64(19) . . ?
C44 O45 N46 108.31(16) . . ?
C47 N46 O45 105.34(17) . . ?
N46 C47 C48 111.63(19) . . ?
N46 C47 C49 118.98(19) . . ?
C48 C47 C49 129.4(2) . . ?
C44 C48 C47 104.99(19) . . ?
C44 C48 H48 127.5 . . ?
C47 C48 H48 127.5 . . ?
N50 C49 C53 111.33(19) . . ?
N50 C49 C47 119.42(19) . . ?
C53 C49 C47 129.3(2) . . ?
C49 N50 O51 105.59(16) . . ?
C52 O51 N50 108.06(16) . . ?
C53 C52 O51 109.97(18) . . ?
C53 C52 C54 133.3(2) . . ?
O51 C52 C54 116.69(19) . . ?
C52 C53 C49 105.0(2) . . ?
C52 C53 H53 127.5 . . ?
C49 C53 H53 127.5 . . ?
O55 C54 C52 105.29(18) . . ?
O55 C54 H54A 110.7 . . ?
C52 C54 H54A 110.7 . . ?
O55 C54 H54B 110.7 . . ?
C52 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C56 O55 C54 116.39(17) . . ?
O57 C56 N58 127.77(18) . . ?
O57 C56 O55 123.4(2) . . ?
N58 C56 O55 108.86(17) . . ?
C56 N58 C59 127.11(17) . . ?
C56 N58 H58 116.4 . . ?
C59 N58 H58 116.4 . . ?
C64 C59 C60 119.4(2) . . ?
C64 C59 N58 117.49(19) . . ?
C60 C59 N58 123.13(19) . . ?
C61 C60 C59 119.6(2) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C60 120.5(2) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 119.6(2) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.6(2) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C59 120.2(2) . . ?
C63 C64 H64 119.9 . . ?
C59 C64 H64 119.9 . . ?
C66 C65 C70 119.39(19) . . ?
C66 C65 H65 120.3 . . ?
C70 C65 H65 120.3 . . ?
C67 C66 C65 121.16(19) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C66 C67 C68 118.97(19) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C69 C68 C67 120.6(2) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 120.23(19) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C65 119.64(18) . . ?
C69 C70 N71 117.80(17) . . ?
C65 C70 N71 122.50(18) . . ?
C72 N71 C70 126.18(17) . . ?
C72 N71 H71 116.9 . . ?
C70 N71 H71 116.9 . . ?
O73 C72 N71 127.32(18) . . ?
O73 C72 O74 122.97(19) . . ?
N71 C72 O74 109.71(17) . . ?
C72 O74 C75 115.49(17) . . ?
O74 C75 C76 105.3(2) . . ?
O74 C75 H75A 110.7 . . ?
C76 C75 H75A 110.7 . . ?
O74 C75 H75B 110.7 . . ?
C76 C75 H75B 110.7 . . ?
H75A C75 H75B 108.8 . . ?
C80 C76 O77 109.8(2) . . ?
C80 C76 C75 134.4(2) . . ?
O77 C76 C75 115.8(2) . . ?
C76 O77 N78 108.23(17) . . ?
C79 N78 O77 105.53(18) . . ?
N78 C79 C80 111.1(2) . . ?
N78 C79 C81 118.9(2) . . ?
C80 C79 C81 130.0(2) . . ?
C76 C80 C79 105.3(2) . . ?
C76 C80 H80 127.3 . . ?
C79 C80 H80 127.3 . . ?
N82 C81 C85 111.4(2) . . ?
N82 C81 C79 118.4(2) . . ?
C85 C81 C79 130.1(2) . . ?
C81 N82 O83 105.03(19) . . ?
C84 O83 N82 108.50(19) . . ?
C85 C84 O83 110.0(2) . . ?
C85 C84 C86 134.4(3) . . ?
O83 C84 C86 115.6(3) . . ?
C84 C85 C81 105.1(2) . . ?
C84 C85 H85 127.5 . . ?
C81 C85 H85 127.5 . . ?
O87 C86 C84 105.7(2) . . ?
O87 C86 H86A 110.6 . . ?
C84 C86 H86A 110.6 . . ?
O87 C86 H86B 110.6 . . ?
C84 C86 H86B 110.6 . . ?
H86A C86 H86B 108.7 . . ?
C88 O87 C86 114.8(2) . . ?
O89 C88 N90 127.0(2) . . ?
O89 C88 O87 122.9(2) . . ?
N90 C88 O87 110.1(2) . . ?
C88 N90 C91 124.62(19) . . ?
C88 N90 H90 117.7 . . ?
C91 N90 H90 117.7 . . ?
C92 C91 C96 120.3(2) . . ?
C92 C91 N90 117.74(19) . . ?
C96 C91 N90 121.9(2) . . ?
C91 C92 C93 119.9(2) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 121.2(3) . . ?
C94 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
C93 C94 C95 119.1(2) . . ?
C93 C94 H94 120.4 . . ?
C95 C94 H94 120.4 . . ?
C94 C95 C96 120.8(2) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 118.6(2) . . ?
C91 C96 H96 120.7 . . ?
C95 C96 H96 120.7 . . ?

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
C6 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 N7 -178.1(2) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C2 C1 C6 N7 177.9(2) . . . . ?
C5 C6 N7 C8 -169.7(3) . . . . ?
C1 C6 N7 C8 10.3(4) . . . . ?
C6 N7 C8 O9 2.0(5) . . . . ?
C6 N7 C8 O10 -179.0(2) . . . . ?
O9 C8 O10 C11 4.1(5) . . . . ?
N7 C8 O10 C11 -175.0(3) . . . . ?
C8 O10 C11 C12 178.6(3) . . . . ?
O10 C11 C12 C16 120.2(4) . . . . ?
O10 C11 C12 O13 -62.2(4) . . . . ?
C16 C12 O13 N14 -0.6(3) . . . . ?
C11 C12 O13 N14 -178.8(3) . . . . ?
C12 O13 N14 C15 0.4(3) . . . . ?
O13 C12 C16 C15 0.6(3) . . . . ?
C11 C12 C16 C15 178.3(3) . . . . ?
O13 N14 C15 C16 0.0(3) . . . . ?
O13 N14 C15 C17 -179.8(2) . . . . ?
C12 C16 C15 N14 -0.3(3) . . . . ?
C12 C16 C15 C17 179.4(3) . . . . ?
N14 C15 C17 N18 -177.3(3) . . . . ?
C16 C15 C17 N18 3.0(4) . . . . ?
N14 C15 C17 C21 1.0(4) . . . . ?
C16 C15 C17 C21 -178.8(3) . . . . ?
C21 C17 N18 O19 0.6(3) . . . . ?
C15 C17 N18 O19 179.2(2) . . . . ?
C17 N18 O19 C20 -0.4(3) . . . . ?
N18 O19 C20 C21 0.0(3) . . . . ?
N18 O19 C20 C22 -178.2(2) . . . . ?
O19 C20 C21 C17 0.4(3) . . . . ?
C22 C20 C21 C17 178.1(3) . . . . ?
N18 C17 C21 C20 -0.7(3) . . . . ?
C15 C17 C21 C20 -179.0(3) . . . . ?
C21 C20 C22 O23 -102.2(3) . . . . ?
O19 C20 C22 O23 75.5(3) . . . . ?
C20 C22 O23 C24 -176.65(19) . . . . ?
C22 O23 C24 O25 -2.3(3) . . . . ?
C22 O23 C24 N26 177.1(2) . . . . ?
O25 C24 N26 C27 -1.9(4) . . . . ?
O23 C24 N26 C27 178.72(18) . . . . ?
C28 C27 N26 C24 -33.8(3) . . . . ?
C32 C27 N26 C24 147.9(2) . . . . ?
C30 C29 C28 C27 1.3(3) . . . . ?
C32 C27 C28 C29 -1.5(3) . . . . ?
N26 C27 C28 C29 -179.76(18) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -1.1(3) . . . . ?
C30 C31 C32 C27 1.0(3) . . . . ?
C28 C27 C32 C31 0.3(3) . . . . ?
N26 C27 C32 C31 178.71(17) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C34 C33 C38 C37 -0.3(3) . . . . ?
C34 C33 C38 N39 -175.9(2) . . . . ?
C36 C37 C38 C33 0.7(3) . . . . ?
C36 C37 C38 N39 176.5(2) . . . . ?
C33 C38 N39 C40 -36.6(3) . . . . ?
C37 C38 N39 C40 147.8(2) . . . . ?
C38 N39 C40 O41 -8.7(4) . . . . ?
C38 N39 C40 O42 174.7(2) . . . . ?
O41 C40 O42 C43 4.0(3) . . . . ?
N39 C40 O42 C43 -179.3(2) . . . . ?
C40 O42 C43 C44 -171.22(19) . . . . ?
O42 C43 C44 C48 99.5(3) . . . . ?
O42 C43 C44 O45 -77.8(3) . . . . ?
C48 C44 O45 N46 -0.3(3) . . . . ?
C43 C44 O45 N46 177.6(2) . . . . ?
C44 O45 N46 C47 0.2(3) . . . . ?
O45 N46 C47 C48 0.1(3) . . . . ?
O45 N46 C47 C49 -179.3(2) . . . . ?
O45 C44 C48 C47 0.4(3) . . . . ?
C43 C44 C48 C47 -177.1(3) . . . . ?
N46 C47 C48 C44 -0.3(3) . . . . ?
C49 C47 C48 C44 179.0(2) . . . . ?
N46 C47 C49 N50 179.9(2) . . . . ?
C48 C47 C49 N50 0.7(4) . . . . ?
N46 C47 C49 C53 -0.5(4) . . . . ?
C48 C47 C49 C53 -179.7(2) . . . . ?
C53 C49 N50 O51 -0.6(3) . . . . ?
C47 C49 N50 O51 179.1(2) . . . . ?
C49 N50 O51 C52 0.1(3) . . . . ?
N50 O51 C52 C53 0.4(3) . . . . ?
N50 O51 C52 C54 -177.6(2) . . . . ?
O51 C52 C53 C49 -0.7(3) . . . . ?
C54 C52 C53 C49 176.8(3) . . . . ?
N50 C49 C53 C52 0.8(3) . . . . ?
C47 C49 C53 C52 -178.8(2) . . . . ?
C53 C52 C54 O55 -96.2(3) . . . . ?
O51 C52 C54 O55 81.2(2) . . . . ?
C52 C54 O55 C56 170.44(19) . . . . ?
C54 O55 C56 O57 -3.2(3) . . . . ?
C54 O55 C56 N58 178.19(19) . . . . ?
O57 C56 N58 C59 10.9(4) . . . . ?
O55 C56 N58 C59 -170.5(2) . . . . ?
C56 N58 C59 C64 156.6(2) . . . . ?
C56 N58 C59 C60 -23.5(3) . . . . ?
C64 C59 C60 C61 -4.4(3) . . . . ?
N58 C59 C60 C61 175.73(19) . . . . ?
C59 C60 C61 C62 2.0(3) . . . . ?
C60 C61 C62 C63 0.6(3) . . . . ?
C61 C62 C63 C64 -0.8(4) . . . . ?
C62 C63 C64 C59 -1.6(4) . . . . ?
C60 C59 C64 C63 4.2(3) . . . . ?
N58 C59 C64 C63 -175.9(2) . . . . ?
C70 C65 C66 C67 0.7(3) . . . . ?
C65 C66 C67 C68 -0.4(4) . . . . ?
C66 C67 C68 C69 -0.1(4) . . . . ?
C67 C68 C69 C70 0.5(4) . . . . ?
C68 C69 C70 C65 -0.3(3) . . . . ?
C68 C69 C70 N71 176.9(2) . . . . ?
C66 C65 C70 C69 -0.3(3) . . . . ?
C66 C65 C70 N71 -177.4(2) . . . . ?
C69 C70 N71 C72 149.3(2) . . . . ?
C65 C70 N71 C72 -33.5(3) . . . . ?
C70 N71 C72 O73 0.4(4) . . . . ?
C70 N71 C72 O74 -179.32(18) . . . . ?
O73 C72 O74 C75 2.7(3) . . . . ?
N71 C72 O74 C75 -177.6(2) . . . . ?
C72 O74 C75 C76 175.70(19) . . . . ?
O74 C75 C76 C80 101.4(3) . . . . ?
O74 C75 C76 O77 -76.7(3) . . . . ?
C80 C76 O77 N78 -0.4(3) . . . . ?
C75 C76 O77 N78 178.1(2) . . . . ?
C76 O77 N78 C79 0.2(3) . . . . ?
O77 N78 C79 C80 0.1(3) . . . . ?
O77 N78 C79 C81 -179.2(2) . . . . ?
O77 C76 C80 C79 0.4(3) . . . . ?
C75 C76 C80 C79 -177.7(3) . . . . ?
N78 C79 C80 C76 -0.3(3) . . . . ?
C81 C79 C80 C76 178.9(3) . . . . ?
N78 C79 C81 N82 177.4(3) . . . . ?
C80 C79 C81 N82 -1.8(4) . . . . ?
N78 C79 C81 C85 -2.4(4) . . . . ?
C80 C79 C81 C85 178.5(3) . . . . ?
C85 C81 N82 O83 0.2(3) . . . . ?
C79 C81 N82 O83 -179.6(2) . . . . ?
C81 N82 O83 C84 -0.6(3) . . . . ?
N82 O83 C84 C85 0.7(3) . . . . ?
N82 O83 C84 C86 179.5(3) . . . . ?
O83 C84 C85 C81 -0.5(3) . . . . ?
C86 C84 C85 C81 -179.1(3) . . . . ?
N82 C81 C85 C84 0.2(3) . . . . ?
C79 C81 C85 C84 180.0(3) . . . . ?
C85 C84 C86 O87 -117.0(4) . . . . ?
O83 C84 C86 O87 64.5(4) . . . . ?
C84 C86 O87 C88 -173.8(3) . . . . ?
C86 O87 C88 O89 -7.3(4) . . . . ?
C86 O87 C88 N90 174.7(3) . . . . ?
O89 C88 N90 C91 -0.4(5) . . . . ?
O87 C88 N90 C91 177.5(2) . . . . ?
C88 N90 C91 C92 -136.1(3) . . . . ?
C88 N90 C91 C96 46.4(3) . . . . ?
C96 C91 C92 C93 -0.4(4) . . . . ?
N90 C91 C92 C93 -178.0(2) . . . . ?
C91 C92 C93 C94 0.3(4) . . . . ?
C92 C93 C94 C95 -0.2(4) . . . . ?
C93 C94 C95 C96 0.3(4) . . . . ?
C92 C91 C96 C95 0.5(3) . . . . ?
N90 C91 C96 C95 177.9(2) . . . . ?
C94 C95 C96 C91 -0.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O9 0.93 2.26 2.856(3) 121.2 .
N7 H7 O25 0.86 2.12 2.958(2) 165.5 2_556
C16 H16 N50 0.93 2.61 3.502(3) 161.0 2_566
C21 H21 N82 0.93 2.45 3.354(3) 164.3 1_545
N26 H26 O57 0.86 2.10 2.954(2) 172.5 .
C28 H28 O25 0.93 2.50 2.952(3) 110.3 .
N39 H39 O9 0.86 2.40 3.030(3) 130.4 .
C48 H48 N18 0.93 2.42 3.275(3) 153.7 2_566
C53 H53 N78 0.93 2.44 3.279(3) 150.8 2_666
C54 H54A O77 0.97 2.65 3.548(3) 153.6 2_666
N58 H58 O89 0.86 2.49 3.047(3) 123.4 .
C60 H60 O57 0.93 2.40 2.932(3) 116.3 .
C65 H65 O73 0.93 2.49 2.961(3) 111.7 .
N71 H71 O41 0.86 2.10 2.950(2) 169.7 .
C80 H80 N14 0.93 2.42 3.323(3) 162.9 1_565
C85 H85 N46 0.93 2.60 3.474(3) 157.8 2_666
N90 H90 O73 0.86 2.06 2.911(3) 171.5 2_676

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.038


# start Validation Reply Form
_vrf_PLAT029_MX0027c             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.893 Why?  
RESPONSE: Low data completeness is often encountered in triclinic 
unit cells when utilizing Cu radiation.
;
_vrf_PLAT230_MX0027c             
;
PROBLEM: Hirshfeld Test Diff for    C94      --C95      .       12.0 s.u.  
RESPONSE: These atoms display a small disorder that has not been modeled.
;
_vrf_PLAT911_MX0027c             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1167 Report
RESPONSE: Low data completeness is often encountered in triclinic unit 
cells when utilizing Cu radiation.
;
# end Validation Reply Form
