# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1946516'
loop_
_audit_author_name
_audit_author_address
'Patrizia Rossi'
;Universita degli Studi di Firenze
Italy
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT930_L                   
;
PROBLEM: FCF-based Twin Law ( 0 1 0)[ 0 1 0] Est.d BASF 0.35 Check
RESPONSE:  The stucture was refined as a twin by using the twin 
law suggested by Platon
 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N8 O2'
_chemical_formula_weight         536.64

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                   13.4534(4)
_cell_length_b                   13.8945(6)
_cell_length_c                   14.6955(4)
_cell_angle_alpha                89.071(3)
_cell_angle_beta                 88.803(2)
_cell_angle_gamma                86.849(3)
_cell_volume                     2741.94(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12329
_cell_measurement_theta_min      4.4100
_cell_measurement_theta_max      72.0820

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29384
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.350
_diffrn_reflns_theta_max         72.428
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10552
_reflns_number_gt                7809
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    'SIR-2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.1322P)²+15.0632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10552
_refine_ls_number_parameters     840
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.3454
_refine_ls_wR_factor_gt          0.3289
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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
O1A O 0.9806(3) -0.3616(3) 0.3834(2) 0.0287(8) Uani 1 1 d . . . . .
O2A O 0.8060(3) 0.0535(3) 0.4487(2) 0.0305(8) Uani 1 1 d . . . . .
N1A N 0.9469(3) -0.1673(3) 0.4050(3) 0.0286(9) Uani 1 1 d . . . . .
N2A N 1.1251(4) -0.3460(3) 0.3130(3) 0.0376(11) Uani 1 1 d . . . . .
N3A N 1.1096(4) -0.4443(3) 0.3231(3) 0.0362(11) Uani 1 1 d . . . . .
N4A N 0.7708(3) -0.4229(3) 0.3422(3) 0.0309(10) Uani 1 1 d . . . . .
N5A N 0.7152(3) -0.1850(3) 0.2280(3) 0.0321(10) Uani 1 1 d . . . . .
N6A N 0.6222(3) 0.0377(3) 0.3508(3) 0.0306(10) Uani 1 1 d . . . . .
N7A N 0.7169(3) -0.0144(4) 0.5579(3) 0.0348(10) Uani 1 1 d . . . . .
N8A N 0.7925(3) -0.0820(3) 0.5278(3) 0.0325(10) Uani 1 1 d . . . . .
C1A C 0.9303(4) -0.0716(4) 0.4112(3) 0.0275(11) Uani 1 1 d . . . . .
C2A C 0.9923(4) -0.0042(4) 0.3729(4) 0.0297(11) Uani 1 1 d . . . . .
H2A H 0.976623 0.062928 0.378721 0.036 Uiso 1 1 calc R U . . .
C3A C 1.0773(4) -0.0375(4) 0.3261(4) 0.0320(12) Uani 1 1 d . . . . .
H3A H 1.121649 0.006461 0.299706 0.038 Uiso 1 1 calc R U . . .
C4A C 1.0965(4) -0.1352(4) 0.3183(4) 0.0312(11) Uani 1 1 d . . . . .
H4A H 1.154158 -0.160075 0.286313 0.037 Uiso 1 1 calc R U . . .
C5A C 1.0296(4) -0.1970(4) 0.3582(3) 0.0281(11) Uani 1 1 d . . . . .
C6A C 1.0488(4) -0.3006(4) 0.3497(4) 0.0294(11) Uani 1 1 d . . . . .
C7A C 1.0230(4) -0.4507(4) 0.3642(4) 0.0292(11) Uani 1 1 d . . . . .
C8A C 0.9758(4) -0.5389(4) 0.3900(3) 0.0296(11) Uani 1 1 d . . . . .
C9A C 1.0355(4) -0.6247(4) 0.3780(4) 0.0324(12) Uani 1 1 d . . . . .
H9A H 1.101730 -0.621512 0.355035 0.039 Uiso 1 1 calc R U . . .
C10A C 0.9987(4) -0.7127(4) 0.3992(4) 0.0354(12) Uani 1 1 d . . . . .
H10A H 1.039348 -0.770092 0.390550 0.042 Uiso 1 1 calc R U . . .
C11A C 0.9018(4) -0.7178(4) 0.4335(4) 0.0349(12) Uani 1 1 d . . . . .
H11A H 0.876087 -0.778542 0.448227 0.042 Uiso 1 1 calc R U . . .
C12A C 0.8429(4) -0.6333(4) 0.4461(4) 0.0331(12) Uani 1 1 d . . . . .
H12A H 0.777227 -0.637458 0.470430 0.040 Uiso 1 1 calc R U . . .
C13A C 0.8770(4) -0.5431(4) 0.4243(3) 0.0295(11) Uani 1 1 d . . . . .
C14A C 0.8060(4) -0.4549(4) 0.4326(3) 0.0300(11) Uani 1 1 d . . . . .
H14A H 0.748360 -0.470401 0.472090 0.036 Uiso 1 1 calc R U . . .
H14B H 0.840287 -0.402173 0.461151 0.036 Uiso 1 1 calc R U . . .
C15A C 0.6933(4) -0.4845(4) 0.3121(4) 0.0364(13) Uani 1 1 d . . . . .
H15A H 0.718726 -0.551913 0.313216 0.055 Uiso 1 1 calc R U . . .
H15B H 0.634954 -0.476859 0.352912 0.055 Uiso 1 1 calc R U . . .
H15C H 0.674306 -0.465816 0.249953 0.055 Uiso 1 1 calc R U . . .
C16A C 0.7355(4) -0.3214(4) 0.3414(4) 0.0313(11) Uani 1 1 d . . . . .
H16A H 0.788622 -0.281548 0.363226 0.038 Uiso 1 1 calc R U . . .
H16B H 0.677224 -0.312562 0.383278 0.038 Uiso 1 1 calc R U . . .
C17A C 0.7060(4) -0.2876(4) 0.2452(4) 0.0329(12) Uani 1 1 d . . . . .
H17A H 0.748406 -0.324094 0.200341 0.039 Uiso 1 1 calc R U . . .
H17B H 0.636144 -0.303228 0.235348 0.039 Uiso 1 1 calc R U . . .
C18A C 0.6920(5) -0.1644(4) 0.1324(4) 0.0379(13) Uani 1 1 d . . . . .
H18A H 0.697828 -0.095516 0.119430 0.057 Uiso 1 1 calc R U . . .
H18B H 0.738838 -0.201952 0.093103 0.057 Uiso 1 1 calc R U . . .
H18C H 0.623950 -0.181975 0.120726 0.057 Uiso 1 1 calc R U . . .
C19A C 0.6490(4) -0.1267(4) 0.2879(4) 0.0330(12) Uani 1 1 d . . . . .
H19A H 0.665258 -0.142681 0.352006 0.040 Uiso 1 1 calc R U . . .
H19B H 0.579446 -0.143320 0.278308 0.040 Uiso 1 1 calc R U . . .
C20A C 0.6572(4) -0.0186(4) 0.2716(4) 0.0325(12) Uani 1 1 d . . . . .
H20A H 0.727558 -0.005398 0.257792 0.039 Uiso 1 1 calc R U . . .
H20B H 0.617418 0.001994 0.218163 0.039 Uiso 1 1 calc R U . . .
C21A C 0.5158(4) 0.0283(5) 0.3690(4) 0.0403(14) Uani 1 1 d . . . . .
H21A H 0.502664 -0.039922 0.377760 0.060 Uiso 1 1 calc R U . . .
H21B H 0.495648 0.063734 0.424096 0.060 Uiso 1 1 calc R U . . .
H21C H 0.477825 0.054847 0.317300 0.060 Uiso 1 1 calc R U . . .
C22A C 0.6441(4) 0.1392(4) 0.3374(4) 0.0341(12) Uani 1 1 d . . . . .
H22A H 0.599325 0.169112 0.291036 0.041 Uiso 1 1 calc R U . . .
H22B H 0.713545 0.143478 0.314857 0.041 Uiso 1 1 calc R U . . .
C23A C 0.6300(4) 0.1929(4) 0.4253(4) 0.0330(12) Uani 1 1 d . . . . .
C24A C 0.5751(4) 0.2810(4) 0.4276(5) 0.0417(14) Uani 1 1 d . . . . .
H24A H 0.550962 0.309149 0.372435 0.050 Uiso 1 1 calc R U . . .
C25A C 0.5553(5) 0.3282(5) 0.5090(5) 0.0507(17) Uani 1 1 d . . . . .
H25A H 0.518522 0.388566 0.509313 0.061 Uiso 1 1 calc R U . . .
C26A C 0.5887(5) 0.2875(5) 0.5889(5) 0.0539(18) Uani 1 1 d . . . . .
H26A H 0.573465 0.319146 0.644754 0.065 Uiso 1 1 calc R U . . .
C27A C 0.6447(5) 0.2006(5) 0.5893(4) 0.0455(15) Uani 1 1 d . . . . .
H27A H 0.668315 0.173283 0.644982 0.055 Uiso 1 1 calc R U . . .
C28A C 0.6662(4) 0.1536(4) 0.5078(4) 0.0338(12) Uani 1 1 d . . . . .
C29A C 0.7266(4) 0.0626(4) 0.5083(4) 0.0307(11) Uani 1 1 d . . . . .
C30A C 0.8415(4) -0.0389(4) 0.4643(4) 0.0291(11) Uani 1 1 d . . . . .
O1B O 0.9857(3) -0.1357(3) 0.8801(2) 0.0286(8) Uani 1 1 d . . . . .
O2B O 0.8114(3) -0.5355(3) 0.9541(3) 0.0346(9) Uani 1 1 d . . . . .
N1B N 0.9509(3) -0.3279(3) 0.9054(3) 0.0285(9) Uani 1 1 d . . . . .
N2B N 1.1327(4) -0.1679(3) 0.8140(3) 0.0354(10) Uani 1 1 d . . . . .
N3B N 1.1185(3) -0.0678(3) 0.8229(3) 0.0347(10) Uani 1 1 d . . . . .
N4B N 0.7778(3) -0.0505(3) 0.8456(3) 0.0306(10) Uani 1 1 d . . . . .
N5B N 0.7330(7) -0.2847(7) 0.7276(5) 0.0308(19) Uani 0.562(7) 1 d . U P A 1
N6B N 0.630(4) -0.505(2) 0.840(2) 0.032(4) Uani 0.562(7) 1 d . U P A 1
N5C N 0.6739(10) -0.2571(9) 0.7347(7) 0.034(2) Uani 0.438(7) 1 d . U P A 2
N6C N 0.626(5) -0.489(3) 0.857(3) 0.032(5) Uani 0.438(7) 1 d . U P A 2
N7B N 0.7146(4) -0.4558(4) 1.0528(3) 0.0404(12) Uani 1 1 d . . . . .
N8B N 0.7902(4) -0.3956(4) 1.0231(3) 0.0353(11) Uani 1 1 d . . . . .
C1B C 0.9332(4) -0.4212(4) 0.9127(3) 0.0280(11) Uani 1 1 d . . . . .
C2B C 0.9939(4) -0.4948(4) 0.8733(4) 0.0305(11) Uani 1 1 d . . . . .
H2B H 0.978052 -0.560359 0.880597 0.037 Uiso 1 1 calc R U . . .
C3B C 1.0776(4) -0.4703(4) 0.8236(4) 0.0320(11) Uani 1 1 d . . . . .
H3B H 1.120669 -0.518480 0.796235 0.038 Uiso 1 1 calc R U . . .
C4B C 1.0968(4) -0.3743(4) 0.8147(4) 0.0317(11) Uani 1 1 d . . . . .
H4B H 1.153193 -0.354803 0.780597 0.038 Uiso 1 1 calc R U . . .
C5B C 1.0318(4) -0.3061(4) 0.8568(3) 0.0290(11) Uani 1 1 d . . . . .
C6B C 1.0535(4) -0.2044(4) 0.8487(3) 0.0271(10) Uani 1 1 d . . . . .
C7B C 1.0320(4) -0.0524(4) 0.8624(3) 0.0280(11) Uani 1 1 d . . . . .
C8B C 0.9855(4) 0.0415(4) 0.8868(3) 0.0283(11) Uani 1 1 d . . . . .
C9B C 1.0446(4) 0.1200(4) 0.8714(4) 0.0316(11) Uani 1 1 d . . . . .
H9B H 1.110052 0.109402 0.846660 0.038 Uiso 1 1 calc R U . . .
C10B C 1.0099(4) 0.2126(4) 0.8914(4) 0.0354(12) Uani 1 1 d . . . . .
H10B H 1.051015 0.265310 0.881177 0.042 Uiso 1 1 calc R U . . .
C11B C 0.9136(4) 0.2277(4) 0.9269(4) 0.0355(12) Uani 1 1 d . . . . .
H11B H 0.888505 0.291117 0.940776 0.043 Uiso 1 1 calc R U . . .
C12B C 0.8545(4) 0.1502(4) 0.9421(4) 0.0331(12) Uani 1 1 d . . . . .
H12B H 0.789279 0.161659 0.967143 0.040 Uiso 1 1 calc R U . . .
C13B C 0.8876(4) 0.0559(4) 0.9219(3) 0.0293(11) Uani 1 1 d . . . . .
C14B C 0.8157(4) -0.0235(4) 0.9338(4) 0.0305(11) Uani 1 1 d . . . . .
H14C H 0.849855 -0.080505 0.963003 0.037 Uiso 1 1 calc R U . . .
H14D H 0.759340 -0.001338 0.973996 0.037 Uiso 1 1 calc R U . . .
C15B C 0.6991(4) 0.0198(4) 0.8158(4) 0.0376(13) Uani 1 1 d . . . . .
H15D H 0.723589 0.084847 0.817071 0.056 Uiso 1 1 calc R U . . .
H15E H 0.680065 0.005207 0.753734 0.056 Uiso 1 1 calc R U . . .
H15F H 0.640957 0.016110 0.856842 0.056 Uiso 1 1 calc R U . . .
C16B C 0.7435(4) -0.1485(4) 0.8445(4) 0.0357(12) Uani 1 1 d . . . . .
H16C H 0.682826 -0.151045 0.883595 0.043 Uiso 0.562(7) 1 calc R U P A 1
H16D H 0.795254 -0.192783 0.871661 0.043 Uiso 0.562(7) 1 calc R U P A 1
H16E H 0.676160 -0.150216 0.872809 0.043 Uiso 0.438(7) 1 calc R U P A 2
H16F H 0.789307 -0.192888 0.879061 0.043 Uiso 0.438(7) 1 calc R U P A 2
C17B C 0.720(3) -0.185(2) 0.751(3) 0.036(6) Uani 0.562(7) 1 d . U P A 1
H17C H 0.649845 -0.164549 0.740097 0.044 Uiso 0.562(7) 1 calc R U P A 1
H17D H 0.760879 -0.148486 0.707083 0.044 Uiso 0.562(7) 1 calc R U P A 1
C18B C 0.6778(12) -0.2799(12) 0.6349(10) 0.038(3) Uani 0.562(7) 1 d . U P A 1
H18D H 0.679668 -0.344383 0.608595 0.057 Uiso 0.562(7) 1 calc R U P A 1
H18F H 0.608469 -0.256685 0.645071 0.057 Uiso 0.562(7) 1 calc R U P A 1
H18E H 0.710832 -0.235758 0.592921 0.057 Uiso 0.562(7) 1 calc R U P A 1
C19B C 0.6646(16) -0.343(2) 0.786(2) 0.038(5) Uani 0.562(7) 1 d . U P A 1
H19C H 0.677307 -0.331854 0.851095 0.045 Uiso 0.562(7) 1 calc R U P A 1
H19D H 0.594611 -0.321817 0.774239 0.045 Uiso 0.562(7) 1 calc R U P A 1
C20B C 0.6788(7) -0.4475(7) 0.7682(7) 0.034(2) Uani 0.562(7) 1 d . U P A 1
H20C H 0.650940 -0.461437 0.708316 0.040 Uiso 0.562(7) 1 calc R U P A 1
H20D H 0.750918 -0.466246 0.765985 0.040 Uiso 0.562(7) 1 calc R U P A 1
C21B C 0.5238(8) -0.4934(10) 0.8328(10) 0.054(3) Uani 0.562(7) 1 d . U P A 1
H21D H 0.502550 -0.425128 0.838079 0.081 Uiso 0.562(7) 1 calc R U P A 1
H21E H 0.503815 -0.517117 0.773844 0.081 Uiso 0.562(7) 1 calc R U P A 1
H21F H 0.492570 -0.530446 0.881875 0.081 Uiso 0.562(7) 1 calc R U P A 1
C22B C 0.6623(8) -0.6068(8) 0.8317(7) 0.034(2) Uani 0.562(7) 1 d . U P A 1
H22C H 0.734214 -0.612313 0.815547 0.041 Uiso 0.562(7) 1 calc R U P A 1
H22D H 0.625649 -0.636126 0.782443 0.041 Uiso 0.562(7) 1 calc R U P A 1
C23B C 0.6441(7) -0.6610(7) 0.9204(7) 0.031(2) Uani 0.562(7) 1 d . . P A 1
C24B C 0.5901(7) -0.7438(7) 0.9223(7) 0.032(2) Uani 0.562(7) 1 d . . P A 1
H24B H 0.564458 -0.766232 0.867281 0.039 Uiso 0.562(7) 1 calc R U P A 1
C25B C 0.5729(9) -0.7946(9) 1.0036(9) 0.036(3) Uani 0.562(7) 1 d . . P A 1
H25B H 0.539394 -0.853092 1.004072 0.043 Uiso 0.562(7) 1 calc R U P A 1
C26B C 0.604(3) -0.759(3) 1.079(4) 0.031(7) Uani 0.562(7) 1 d . . P A 1
H26B H 0.588866 -0.791407 1.134332 0.038 Uiso 0.562(7) 1 calc R U P A 1
C27B C 0.657(2) -0.680(3) 1.083(2) 0.041(7) Uani 0.562(7) 1 d . . P A 1
H27B H 0.686190 -0.664103 1.139498 0.049 Uiso 0.562(7) 1 calc R U P A 1
C17C C 0.741(3) -0.179(3) 0.746(4) 0.032(6) Uani 0.438(7) 1 d . U P A 2
H17E H 0.718654 -0.122490 0.708007 0.038 Uiso 0.438(7) 1 calc R U P A 2
H17F H 0.809140 -0.199929 0.725494 0.038 Uiso 0.438(7) 1 calc R U P A 2
C18C C 0.7182(12) -0.2983(16) 0.6302(14) 0.030(4) Uani 0.438(7) 1 d . U P A 2
H18G H 0.708896 -0.246889 0.584221 0.045 Uiso 0.438(7) 1 calc R U P A 2
H18H H 0.789266 -0.317262 0.634328 0.045 Uiso 0.438(7) 1 calc R U P A 2
H18I H 0.681671 -0.354032 0.612897 0.045 Uiso 0.438(7) 1 calc R U P A 2
C19C C 0.6948(19) -0.341(2) 0.788(3) 0.032(5) Uani 0.438(7) 1 d . U P A 2
H19E H 0.728629 -0.322815 0.843743 0.039 Uiso 0.438(7) 1 calc R U P A 2
H19F H 0.741204 -0.385061 0.753207 0.039 Uiso 0.438(7) 1 calc R U P A 2
C20C C 0.6030(9) -0.3929(9) 0.8141(9) 0.033(3) Uani 0.438(7) 1 d . U P A 2
H20E H 0.562029 -0.352800 0.857289 0.040 Uiso 0.438(7) 1 calc R U P A 2
H20F H 0.563224 -0.400865 0.759095 0.040 Uiso 0.438(7) 1 calc R U P A 2
C21C C 0.6436(12) -0.5583(11) 0.7843(11) 0.043(3) Uani 0.438(7) 1 d . U P A 2
H21G H 0.700801 -0.540108 0.746732 0.064 Uiso 0.438(7) 1 calc R U P A 2
H21H H 0.657489 -0.622620 0.810994 0.064 Uiso 0.438(7) 1 calc R U P A 2
H21I H 0.584550 -0.559063 0.746372 0.064 Uiso 0.438(7) 1 calc R U P A 2
C22C C 0.5391(9) -0.5168(11) 0.9130(10) 0.039(3) Uani 0.438(7) 1 d . U P A 2
H22E H 0.483343 -0.530535 0.873213 0.047 Uiso 0.438(7) 1 calc R U P A 2
H22F H 0.516882 -0.462769 0.953024 0.047 Uiso 0.438(7) 1 calc R U P A 2
C23C C 0.5672(9) -0.6056(9) 0.9709(8) 0.030(3) Uani 0.438(7) 1 d . . P A 2
C24C C 0.5048(10) -0.6822(10) 0.9770(9) 0.034(3) Uani 0.438(7) 1 d . . P A 2
H24C H 0.444526 -0.679229 0.944280 0.041 Uiso 0.438(7) 1 calc R U P A 2
C25C C 0.5305(13) -0.7650(11) 1.0319(11) 0.037(3) Uani 0.438(7) 1 d . . P A 2
H25C H 0.485989 -0.815764 1.035565 0.045 Uiso 0.438(7) 1 calc R U P A 2
C26C C 0.623(4) -0.775(5) 1.083(4) 0.030(7) Uani 0.438(7) 1 d . . P A 2
H26C H 0.642354 -0.829896 1.118924 0.036 Uiso 0.438(7) 1 calc R U P A 2
C27C C 0.682(3) -0.690(3) 1.073(3) 0.030(6) Uani 0.438(7) 1 d . . P A 2
H27C H 0.734084 -0.684005 1.115233 0.035 Uiso 0.438(7) 1 calc R U P A 2
C28B C 0.6702(5) -0.6213(5) 1.0095(5) 0.0472(16) Uani 1 1 d . . . . .
C29B C 0.7280(4) -0.5354(4) 1.0095(4) 0.0367(13) Uani 1 1 d . . . . .
C30B C 0.8440(4) -0.4458(4) 0.9652(3) 0.0276(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C6A 1.364(6) . ?
O1A C7A 1.366(6) . ?
O2A C30A 1.362(6) . ?
O2A C29A 1.369(6) . ?
N1A C1A 1.340(7) . ?
N1A C5A 1.345(7) . ?
N2A C6A 1.288(7) . ?
N2A N3A 1.398(7) . ?
N3A C7A 1.308(7) . ?
N4A C16A 1.463(7) . ?
N4A C15A 1.464(7) . ?
N4A C14A 1.474(7) . ?
N5A C17A 1.455(7) . ?
N5A C19A 1.461(7) . ?
N5A C18A 1.466(7) . ?
N6A C21A 1.462(7) . ?
N6A C22A 1.465(7) . ?
N6A C20A 1.468(7) . ?
N7A C29A 1.295(7) . ?
N7A N8A 1.415(6) . ?
N8A C30A 1.292(7) . ?
C1A C2A 1.392(7) . ?
C1A C30A 1.468(7) . ?
C2A C3A 1.383(8) . ?
C3A C4A 1.374(8) . ?
C4A C5A 1.392(7) . ?
C5A C6A 1.455(7) . ?
C7A C8A 1.452(7) . ?
C8A C9A 1.411(8) . ?
C8A C13A 1.416(8) . ?
C9A C10A 1.373(8) . ?
C10A C11A 1.393(8) . ?
C11A C12A 1.394(8) . ?
C12A C13A 1.388(8) . ?
C13A C14A 1.517(7) . ?
C16A C17A 1.535(7) . ?
C19A C20A 1.527(8) . ?
C22A C23A 1.506(8) . ?
C23A C24A 1.395(8) . ?
C23A C28A 1.407(8) . ?
C24A C25A 1.388(9) . ?
C25A C26A 1.369(11) . ?
C26A C27A 1.388(10) . ?
C27A C28A 1.390(8) . ?
C28A C29A 1.466(8) . ?
O1B C6B 1.362(6) . ?
O1B C7B 1.363(6) . ?
O2B C30B 1.358(6) . ?
O2B C29B 1.372(7) . ?
N1B C1B 1.333(7) . ?
N1B C5B 1.335(7) . ?
N2B C6B 1.297(7) . ?
N2B N3B 1.402(7) . ?
N3B C7B 1.300(7) . ?
N4B C16B 1.463(7) . ?
N4B C14B 1.464(7) . ?
N4B C15B 1.469(7) . ?
N5B C17B 1.44(4) . ?
N5B C19B 1.51(2) . ?
N5B C18B 1.564(17) . ?
N6B C21B 1.43(5) . ?
N6B C22B 1.47(3) . ?
N6B C20B 1.47(4) . ?
N5C C19C 1.41(3) . ?
N5C C17C 1.47(4) . ?
N5C C18C 1.73(2) . ?
N6C C21C 1.45(3) . ?
N6C C22C 1.48(6) . ?
N6C C20C 1.48(5) . ?
N7B C29B 1.287(8) . ?
N7B N8B 1.411(7) . ?
N8B C30B 1.292(7) . ?
C1B C2B 1.398(7) . ?
C1B C30B 1.467(7) . ?
C2B C3B 1.386(8) . ?
C3B C4B 1.375(8) . ?
C4B C5B 1.396(7) . ?
C5B C6B 1.462(7) . ?
C7B C8B 1.461(7) . ?
C8B C9B 1.399(7) . ?
C8B C13B 1.409(7) . ?
C9B C10B 1.378(8) . ?
C10B C11B 1.392(8) . ?
C11B C12B 1.386(8) . ?
C12B C13B 1.395(8) . ?
C13B C14B 1.514(7) . ?
C16B C17B 1.51(4) . ?
C16B C17C 1.51(6) . ?
C19B C20B 1.48(3) . ?
C22B C23B 1.517(14) . ?
C23B C24B 1.393(14) . ?
C23B C28B 1.484(12) . ?
C24B C25B 1.399(15) . ?
C25B C26B 1.31(6) . ?
C26B C27B 1.35(7) . ?
C27B C28B 1.36(4) . ?
C19C C20C 1.51(2) . ?
C22C C23C 1.522(19) . ?
C23C C24C 1.391(17) . ?
C23C C28B 1.512(13) . ?
C24C C25C 1.43(2) . ?
C25C C26C 1.47(6) . ?
C26C C27C 1.46(9) . ?
C27C C28B 1.33(5) . ?
C28B C29B 1.460(8) . ?

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
C6A O1A C7A 103.2(4) . . ?
C30A O2A C29A 102.6(4) . . ?
C1A N1A C5A 115.8(4) . . ?
C6A N2A N3A 106.5(4) . . ?
C7A N3A N2A 106.6(4) . . ?
C16A N4A C15A 111.1(4) . . ?
C16A N4A C14A 111.8(4) . . ?
C15A N4A C14A 110.2(4) . . ?
C17A N5A C19A 111.6(4) . . ?
C17A N5A C18A 108.2(4) . . ?
C19A N5A C18A 110.5(4) . . ?
C21A N6A C22A 110.7(4) . . ?
C21A N6A C20A 111.6(4) . . ?
C22A N6A C20A 110.2(4) . . ?
C29A N7A N8A 106.2(4) . . ?
C30A N8A N7A 106.0(4) . . ?
N1A C1A C2A 124.2(5) . . ?
N1A C1A C30A 116.0(5) . . ?
C2A C1A C30A 119.8(5) . . ?
C3A C2A C1A 118.3(5) . . ?
C4A C3A C2A 118.9(5) . . ?
C3A C4A C5A 118.6(5) . . ?
N1A C5A C4A 124.1(5) . . ?
N1A C5A C6A 116.9(5) . . ?
C4A C5A C6A 119.0(5) . . ?
N2A C6A O1A 112.4(5) . . ?
N2A C6A C5A 128.1(5) . . ?
O1A C6A C5A 119.5(4) . . ?
N3A C7A O1A 111.2(5) . . ?
N3A C7A C8A 126.5(5) . . ?
O1A C7A C8A 122.2(5) . . ?
C9A C8A C13A 119.9(5) . . ?
C9A C8A C7A 115.3(5) . . ?
C13A C8A C7A 124.7(5) . . ?
C10A C9A C8A 120.7(5) . . ?
C9A C10A C11A 119.9(5) . . ?
C10A C11A C12A 119.7(5) . . ?
C13A C12A C11A 122.1(5) . . ?
C12A C13A C8A 117.7(5) . . ?
C12A C13A C14A 119.2(5) . . ?
C8A C13A C14A 123.0(5) . . ?
N4A C14A C13A 110.4(4) . . ?
N4A C16A C17A 111.0(4) . . ?
N5A C17A C16A 114.1(4) . . ?
N5A C19A C20A 112.8(4) . . ?
N6A C20A C19A 112.0(4) . . ?
N6A C22A C23A 110.6(5) . . ?
C24A C23A C28A 118.2(5) . . ?
C24A C23A C22A 120.3(5) . . ?
C28A C23A C22A 121.4(5) . . ?
C25A C24A C23A 121.1(6) . . ?
C26A C25A C24A 119.8(6) . . ?
C25A C26A C27A 120.7(6) . . ?
C26A C27A C28A 119.8(6) . . ?
C27A C28A C23A 120.4(5) . . ?
C27A C28A C29A 119.6(5) . . ?
C23A C28A C29A 120.0(5) . . ?
N7A C29A O2A 112.3(5) . . ?
N7A C29A C28A 129.6(5) . . ?
O2A C29A C28A 118.1(5) . . ?
N8A C30A O2A 112.8(5) . . ?
N8A C30A C1A 130.5(5) . . ?
O2A C30A C1A 116.5(4) . . ?
C6B O1B C7B 102.7(4) . . ?
C30B O2B C29B 102.8(4) . . ?
C1B N1B C5B 116.3(5) . . ?
C6B N2B N3B 106.2(4) . . ?
C7B N3B N2B 106.4(4) . . ?
C16B N4B C14B 113.5(4) . . ?
C16B N4B C15B 110.8(4) . . ?
C14B N4B C15B 110.4(4) . . ?
C17B N5B C19B 110(2) . . ?
C17B N5B C18B 99(2) . . ?
C19B N5B C18B 101.8(13) . . ?
C21B N6B C22B 110(3) . . ?
C21B N6B C20B 111(3) . . ?
C22B N6B C20B 110(2) . . ?
C19C N5C C17C 116(3) . . ?
C19C N5C C18C 99.2(19) . . ?
C17C N5C C18C 99(2) . . ?
C21C N6C C22C 109(3) . . ?
C21C N6C C20C 108(3) . . ?
C22C N6C C20C 109(4) . . ?
C29B N7B N8B 107.0(5) . . ?
C30B N8B N7B 105.5(5) . . ?
N1B C1B C2B 123.9(5) . . ?
N1B C1B C30B 116.7(5) . . ?
C2B C1B C30B 119.4(5) . . ?
C3B C2B C1B 118.6(5) . . ?
C4B C3B C2B 118.4(5) . . ?
C3B C4B C5B 118.7(5) . . ?
N1B C5B C4B 124.1(5) . . ?
N1B C5B C6B 117.3(5) . . ?
C4B C5B C6B 118.6(5) . . ?
N2B C6B O1B 112.5(5) . . ?
N2B C6B C5B 127.7(5) . . ?
O1B C6B C5B 119.7(4) . . ?
N3B C7B O1B 112.2(5) . . ?
N3B C7B C8B 126.2(5) . . ?
O1B C7B C8B 121.6(5) . . ?
C9B C8B C13B 120.2(5) . . ?
C9B C8B C7B 115.3(5) . . ?
C13B C8B C7B 124.4(5) . . ?
C10B C9B C8B 121.3(5) . . ?
C9B C10B C11B 119.0(5) . . ?
C12B C11B C10B 120.0(5) . . ?
C11B C12B C13B 122.1(5) . . ?
C12B C13B C8B 117.4(5) . . ?
C12B C13B C14B 118.7(5) . . ?
C8B C13B C14B 123.8(5) . . ?
N4B C14B C13B 110.5(4) . . ?
N4B C16B C17B 114.9(12) . . ?
N4B C16B C17C 107.5(14) . . ?
N5B C17B C16B 123(3) . . ?
C20B C19B N5B 112(2) . . ?
N6B C20B C19B 110.8(14) . . ?
N6B C22B C23B 110.9(15) . . ?
C24B C23B C28B 117.1(8) . . ?
C24B C23B C22B 120.8(9) . . ?
C28B C23B C22B 121.6(8) . . ?
C23B C24B C25B 121.4(10) . . ?
C26B C25B C24B 118(2) . . ?
C25B C26B C27B 125(4) . . ?
C26B C27B C28B 121(3) . . ?
N5C C17C C16B 111(3) . . ?
N5C C19C C20C 113(2) . . ?
N6C C20C C19C 113(3) . . ?
N6C C22C C23C 110(2) . . ?
C24C C23C C28B 117.4(11) . . ?
C24C C23C C22C 120.6(11) . . ?
C28B C23C C22C 121.1(10) . . ?
C23C C24C C25C 120.6(12) . . ?
C24C C25C C26C 122(3) . . ?
C27C C26C C25C 113(4) . . ?
C28B C27C C26C 125(4) . . ?
C27C C28B C29B 121.4(17) . . ?
C27B C28B C29B 123.9(16) . . ?
C27B C28B C23B 116.2(17) . . ?
C29B C28B C23B 118.2(6) . . ?
C27C C28B C23C 116.8(16) . . ?
C29B C28B C23C 114.6(7) . . ?
N7B C29B O2B 111.7(5) . . ?
N7B C29B C28B 131.2(6) . . ?
O2B C29B C28B 117.1(6) . . ?
N8B C30B O2B 112.9(5) . . ?
N8B C30B C1B 130.2(5) . . ?
O2B C30B C1B 116.8(4) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.106

