# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2344129'
loop_
_audit_author_name
_audit_author_address
'Patrizia Rossi'
;University of Firenze
Italy
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_publ_section_title_             
;
A new biphenol-dipicolylamine based ligand and its 
dinuclear Zn2+ complex as fluorescent sensors for 
ibuprofen and ketoprofen in aqueous solution 
;


_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            'C38 H36 N6 O2'
_chemical_formula_weight         608.73

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   21.2572(5)
_cell_length_b                   14.9463(4)
_cell_length_c                   20.1478(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.088(2)
_cell_angle_gamma                90
_cell_volume                     6401.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      68.34

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.636
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119791
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         68.355
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11753
_reflns_number_gt                9325
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-2014 (Burla 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+3.8940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11753
_refine_ls_number_parameters     878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.72729(6) 0.72463(9) 0.52461(7) 0.0275(3) Uani 1 1 d . . . . .
H1OA H 0.7416(11) 0.7010(15) 0.5616(12) 0.033 Uiso 1 1 d . U . . .
O2A O 0.59284(6) 0.68564(9) 0.48695(7) 0.0261(3) Uani 1 1 d . . . . .
H2OA H 0.5633(11) 0.7025(15) 0.5126(12) 0.031 Uiso 1 1 d . U . . .
N1A N 0.77837(8) 0.60152(12) 0.60844(8) 0.0311(4) Uani 1 1 d . . . . .
N3A N 0.68460(11) 0.5264(2) 0.72644(10) 0.0702(8) Uani 1 1 d . . . . .
N4A N 0.51545(7) 0.82222(10) 0.54153(7) 0.0238(3) Uani 1 1 d . . . . .
N5A N 0.55457(8) 0.93169(12) 0.68017(8) 0.0327(4) Uani 1 1 d . . . . .
N6A N 0.47007(8) 0.64771(12) 0.56395(9) 0.0318(4) Uani 1 1 d . . . . .
C1A C 0.70575(8) 0.67256(12) 0.41555(9) 0.0221(4) Uani 1 1 d . . . . .
C2A C 0.73730(8) 0.66243(12) 0.47630(9) 0.0222(4) Uani 1 1 d . . . . .
C3A C 0.78050(8) 0.59239(13) 0.48548(9) 0.0239(4) Uani 1 1 d . . . . .
C4A C 0.79142(9) 0.53308(13) 0.43370(9) 0.0249(4) Uani 1 1 d . . . . .
H4A H 0.819571 0.484474 0.440125 0.030 Uiso 1 1 calc R U . . .
C5A C 0.76196(9) 0.54361(13) 0.37289(9) 0.0268(4) Uani 1 1 d . . . . .
H5A H 0.770624 0.503507 0.337477 0.032 Uiso 1 1 calc R U . . .
C6A C 0.71960(9) 0.61341(13) 0.36416(9) 0.0255(4) Uani 1 1 d . . . . .
H6A H 0.699668 0.620974 0.322299 0.031 Uiso 1 1 calc R U . . .
C7A C 0.65947(8) 0.74571(12) 0.40428(9) 0.0219(4) Uani 1 1 d . . . . .
C8A C 0.66936(9) 0.80781(12) 0.35332(9) 0.0235(4) Uani 1 1 d . . . . .
H8A H 0.706423 0.803952 0.327185 0.028 Uiso 1 1 calc R U . . .
C9A C 0.62599(9) 0.87480(12) 0.34039(9) 0.0242(4) Uani 1 1 d . . . . .
H9A H 0.633137 0.916125 0.305380 0.029 Uiso 1 1 calc R U . . .
C10A C 0.57199(9) 0.88124(12) 0.37889(9) 0.0235(4) Uani 1 1 d . . . . .
H10A H 0.542821 0.928151 0.370761 0.028 Uiso 1 1 calc R U . . .
C11A C 0.56015(8) 0.81977(12) 0.42918(9) 0.0218(4) Uani 1 1 d . . . . .
C12A C 0.60377(8) 0.75133(12) 0.44126(9) 0.0218(4) Uani 1 1 d . . . . .
C13A C 0.81752(9) 0.58496(14) 0.54926(9) 0.0296(4) Uani 1 1 d . . . . .
H13A H 0.836047 0.524329 0.552348 0.036 Uiso 1 1 calc R U . . .
H13B H 0.852501 0.628677 0.548428 0.036 Uiso 1 1 calc R U . . .
N2A N 0.8152(4) 0.7641(6) 0.6748(7) 0.038(2) Uani 0.42(3) 1 d . . P A 1
C15A C 0.8535(10) 0.6852(14) 0.6733(10) 0.027(3) Uani 0.42(3) 1 d . . P A 1
C18A C 0.9103(10) 0.8503(13) 0.6803(9) 0.046(3) Uani 0.42(3) 1 d . . P A 1
H18A H 0.927811 0.908750 0.682228 0.056 Uiso 0.42(3) 1 calc R U P A 1
C19A C 0.8462(5) 0.8419(7) 0.6794(8) 0.052(3) Uani 0.42(3) 1 d . . P A 1
H19A H 0.821892 0.895120 0.682352 0.062 Uiso 0.42(3) 1 calc R U P A 1
N2C N 0.8286(6) 0.7755(7) 0.6448(10) 0.072(4) Uani 0.58(3) 1 d . . P A 2
C15C C 0.8565(8) 0.7042(11) 0.6633(8) 0.037(3) Uani 0.58(3) 1 d . . P A 2
C18C C 0.9241(9) 0.8581(12) 0.6596(10) 0.071(4) Uani 0.58(3) 1 d . . P A 2
H18C H 0.946655 0.912925 0.657711 0.085 Uiso 0.58(3) 1 calc R U P A 2
C19C C 0.8609(7) 0.8506(6) 0.6438(12) 0.089(5) Uani 0.58(3) 1 d . . P A 2
H19C H 0.839192 0.903637 0.631297 0.107 Uiso 0.58(3) 1 calc R U P A 2
C14A C 0.81792(11) 0.61065(17) 0.66790(10) 0.0393(5) Uani 1 1 d . . . . .
H14A H 0.790163 0.607548 0.707247 0.047 Uiso 0.42(3) 1 calc R U P A 1
H14B H 0.846363 0.558269 0.669858 0.047 Uiso 0.42(3) 1 calc R U P A 1
H14E H 0.847679 0.559844 0.670749 0.047 Uiso 0.58(3) 1 calc R U P A 2
H14F H 0.791295 0.610288 0.708175 0.047 Uiso 0.58(3) 1 calc R U P A 2
C16A C 0.91911(11) 0.69709(17) 0.67793(10) 0.0403(5) Uani 1 1 d . . . . .
H16A H 0.943906 0.644370 0.680973 0.048 Uiso 0.42(3) 1 calc R U P A 1
H16C H 0.938983 0.641472 0.686964 0.048 Uiso 0.58(3) 1 calc R U P A 2
C17A C 0.95104(13) 0.77752(19) 0.67844(11) 0.0497(6) Uani 1 1 d . . . . .
H17A H 0.995587 0.782562 0.677631 0.060 Uiso 0.42(3) 1 calc R U P A 1
H17C H 0.993740 0.777661 0.692440 0.060 Uiso 0.58(3) 1 calc R U P A 2
C20 C 0.73196(10) 0.52898(15) 0.61744(10) 0.0360(5) Uani 1 1 d . . . . .
H20A H 0.753450 0.475306 0.635223 0.043 Uiso 1 1 calc R U . . .
H20B H 0.713497 0.513086 0.573865 0.043 Uiso 1 1 calc R U . . .
C21A C 0.68020(10) 0.55640(16) 0.66421(10) 0.0356(5) Uani 1 1 d . . . . .
C22A C 0.63060(10) 0.60792(14) 0.64249(10) 0.0320(4) Uani 1 1 d . . . . .
H22A H 0.628451 0.626644 0.597486 0.038 Uiso 1 1 calc R U . . .
C23A C 0.58398(10) 0.63218(16) 0.68667(11) 0.0378(5) Uani 1 1 d . . . . .
H23A H 0.549385 0.667662 0.672547 0.045 Uiso 1 1 calc R U . . .
C24A C 0.58858(12) 0.6042(2) 0.75105(12) 0.0526(7) Uani 1 1 d . . . . .
H24A H 0.557894 0.620882 0.782964 0.063 Uiso 1 1 calc R U . . .
C25A C 0.63873(14) 0.5513(3) 0.76831(13) 0.0813(12) Uani 1 1 d . . . . .
H25A H 0.641181 0.530869 0.812891 0.098 Uiso 1 1 calc R U . . .
C26A C 0.50067(8) 0.82450(13) 0.47014(9) 0.0239(4) Uani 1 1 d . . . . .
H26A H 0.477760 0.880403 0.459581 0.029 Uiso 1 1 calc R U . . .
H26B H 0.473051 0.773399 0.458772 0.029 Uiso 1 1 calc R U . . .
C27A C 0.54803(10) 0.90492(13) 0.56181(10) 0.0282(4) Uani 1 1 d . . . . .
H27A H 0.516989 0.954028 0.565544 0.034 Uiso 1 1 calc R U . . .
H27B H 0.578915 0.921742 0.527264 0.034 Uiso 1 1 calc R U . . .
C28A C 0.58138(9) 0.89386(13) 0.62687(10) 0.0277(4) Uani 1 1 d . . . . .
C29A C 0.63721(10) 0.84583(14) 0.63036(11) 0.0337(5) Uani 1 1 d . . . . .
H29A H 0.655015 0.820558 0.591410 0.040 Uiso 1 1 calc R U . . .
C30A C 0.66654(11) 0.83520(15) 0.69091(12) 0.0411(5) Uani 1 1 d . . . . .
H30A H 0.704956 0.803073 0.694472 0.049 Uiso 1 1 calc R U . . .
C31A C 0.63848(11) 0.87265(16) 0.74663(11) 0.0404(5) Uani 1 1 d . . . . .
H31A H 0.656995 0.865892 0.789286 0.048 Uiso 1 1 calc R U . . .
C32A C 0.58336(11) 0.91972(16) 0.73877(11) 0.0377(5) Uani 1 1 d . . . . .
H32A H 0.564588 0.945243 0.777112 0.045 Uiso 1 1 calc R U . . .
C33A C 0.45926(9) 0.80786(13) 0.58175(10) 0.0267(4) Uani 1 1 d . . . . .
H33A H 0.427786 0.854509 0.571006 0.032 Uiso 1 1 calc R U . . .
H33B H 0.470402 0.813988 0.629263 0.032 Uiso 1 1 calc R U . . .
C34A C 0.43046(9) 0.71663(13) 0.57022(9) 0.0251(4) Uani 1 1 d . . . . .
C35A C 0.36619(10) 0.70627(16) 0.56817(13) 0.0431(6) Uani 1 1 d . . . . .
H35A H 0.339489 0.756672 0.573727 0.052 Uiso 1 1 calc R U . . .
C36A C 0.34076(12) 0.62313(18) 0.55811(16) 0.0574(7) Uani 1 1 d . . . . .
H36A H 0.296455 0.615143 0.556255 0.069 Uiso 1 1 calc R U . . .
C37A C 0.38103(12) 0.55098(16) 0.55071(12) 0.0464(6) Uani 1 1 d . . . . .
H37A H 0.365179 0.492445 0.543088 0.056 Uiso 1 1 calc R U . . .
C38A C 0.44443(11) 0.56662(15) 0.55470(11) 0.0373(5) Uani 1 1 d . . . . .
H38A H 0.471993 0.516891 0.550662 0.045 Uiso 1 1 calc R U . . .
O1B O 0.22959(6) 0.76565(9) 0.48002(7) 0.0275(3) Uani 1 1 d . . . . .
H1OB H 0.2478(11) 0.7849(15) 0.4452(12) 0.033 Uiso 1 1 d . U . . .
O2B O 0.09254(6) 0.81099(9) 0.51147(7) 0.0256(3) Uani 1 1 d . . . . .
H2OB H 0.0654(11) 0.7896(15) 0.4851(11) 0.031 Uiso 1 1 d . U . . .
N1B N 0.28435(8) 0.88223(11) 0.39214(8) 0.0279(4) Uani 1 1 d . . . . .
N2B N 0.34352(10) 0.71511(13) 0.37661(11) 0.0460(5) Uani 1 1 d . . . . .
N3B N 0.19829(9) 0.93225(15) 0.26545(9) 0.0427(5) Uani 1 1 d . . . . .
N4B N 0.01288(7) 0.68142(10) 0.45938(7) 0.0226(3) Uani 1 1 d . . . . .
N5B N 0.05392(8) 0.57736(12) 0.31837(8) 0.0308(4) Uani 1 1 d . . . . .
N6B N -0.03157(8) 0.85980(11) 0.43025(9) 0.0320(4) Uani 1 1 d . . . . .
C1B C 0.20380(8) 0.82711(12) 0.58482(9) 0.0220(4) Uani 1 1 d . . . . .
C2B C 0.23754(8) 0.83245(12) 0.52526(9) 0.0221(4) Uani 1 1 d . . . . .
C3B C 0.28071(8) 0.90229(13) 0.51455(9) 0.0235(4) Uani 1 1 d . . . . .
C4B C 0.28940(9) 0.96609(13) 0.56411(9) 0.0246(4) Uani 1 1 d . . . . .
H4B H 0.317668 1.014309 0.556790 0.030 Uiso 1 1 calc R U . . .
C5B C 0.25747(9) 0.96042(13) 0.62401(9) 0.0262(4) Uani 1 1 d . . . . .
H5B H 0.264574 1.003430 0.657916 0.031 Uiso 1 1 calc R U . . .
C6B C 0.21514(9) 0.89124(13) 0.63369(9) 0.0247(4) Uani 1 1 d . . . . .
H6B H 0.193255 0.887358 0.674667 0.030 Uiso 1 1 calc R U . . .
C7B C 0.15769(8) 0.75405(12) 0.59712(9) 0.0218(4) Uani 1 1 d . . . . .
C8B C 0.16668(9) 0.69342(12) 0.64886(9) 0.0234(4) Uani 1 1 d . . . . .
H8B H 0.203216 0.698165 0.675842 0.028 Uiso 1 1 calc R U . . .
C9B C 0.12330(9) 0.62627(12) 0.66170(9) 0.0242(4) Uani 1 1 d . . . . .
H9B H 0.130234 0.585320 0.697017 0.029 Uiso 1 1 calc R U . . .
C10B C 0.06981(9) 0.61935(12) 0.62266(9) 0.0232(4) Uani 1 1 d . . . . .
H10B H 0.040514 0.572682 0.630956 0.028 Uiso 1 1 calc R U . . .
C11B C 0.05834(8) 0.67979(12) 0.57145(9) 0.0220(4) Uani 1 1 d . . . . .
C12B C 0.10252(8) 0.74728(12) 0.55908(9) 0.0214(4) Uani 1 1 d . . . . .
C13B C 0.32052(9) 0.90421(14) 0.45267(9) 0.0273(4) Uani 1 1 d . . . . .
H13C H 0.339151 0.964539 0.447681 0.033 Uiso 1 1 calc R U . . .
H13D H 0.355442 0.860882 0.457592 0.033 Uiso 1 1 calc R U . . .
C14B C 0.32706(10) 0.86681(15) 0.33567(10) 0.0342(5) Uani 1 1 d . . . . .
H14C H 0.354360 0.919948 0.330119 0.041 Uiso 1 1 calc R U . . .
H14D H 0.301705 0.860199 0.294712 0.041 Uiso 1 1 calc R U . . .
C15B C 0.36792(10) 0.78528(15) 0.34384(10) 0.0338(5) Uani 1 1 d . . . . .
C16B C 0.42878(10) 0.78438(17) 0.31965(10) 0.0387(5) Uani 1 1 d . . . . .
H16B H 0.445534 0.835774 0.298296 0.046 Uiso 1 1 calc R U . . .
C17B C 0.46498(12) 0.70836(18) 0.32674(11) 0.0446(6) Uani 1 1 d . . . . .
H17B H 0.506441 0.706228 0.309277 0.054 Uiso 1 1 calc R U . . .
C18B C 0.44011(14) 0.63547(18) 0.35955(13) 0.0536(7) Uani 1 1 d . . . . .
H18B H 0.463718 0.581977 0.364929 0.064 Uiso 1 1 calc R U . . .
C19B C 0.38003(14) 0.64280(17) 0.38421(14) 0.0551(7) Uani 1 1 d . . . . .
H19B H 0.363380 0.593449 0.408140 0.066 Uiso 1 1 calc R U . . .
C20B C 0.23994(10) 0.95467(14) 0.37714(10) 0.0322(4) Uani 1 1 d . . . . .
H20C H 0.263072 1.004914 0.356445 0.039 Uiso 1 1 calc R U . . .
H20D H 0.221393 0.976719 0.419110 0.039 Uiso 1 1 calc R U . . .
C21B C 0.18768(10) 0.92546(14) 0.33117(10) 0.0299(4) Uani 1 1 d . . . . .
C22B C 0.13152(10) 0.89310(14) 0.35656(10) 0.0310(4) Uani 1 1 d . . . . .
H22B H 0.125835 0.888059 0.403166 0.037 Uiso 1 1 calc R U . . .
C23B C 0.08387(10) 0.86823(16) 0.31361(11) 0.0377(5) Uani 1 1 d . . . . .
H23B H 0.045012 0.846144 0.330107 0.045 Uiso 1 1 calc R U . . .
C24B C 0.09403(10) 0.87624(17) 0.24600(11) 0.0402(5) Uani 1 1 d . . . . .
H24B H 0.062110 0.860639 0.215051 0.048 Uiso 1 1 calc R U . . .
C25B C 0.15146(11) 0.90732(18) 0.22476(11) 0.0458(6) Uani 1 1 d . . . . .
H25B H 0.158414 0.911391 0.178297 0.055 Uiso 1 1 calc R U . . .
C26B C -0.00131(8) 0.67629(13) 0.53072(9) 0.0236(4) Uani 1 1 d . . . . .
H26C H -0.023986 0.619874 0.540192 0.028 Uiso 1 1 calc R U . . .
H26D H -0.028993 0.726767 0.543301 0.028 Uiso 1 1 calc R U . . .
C27B C 0.04429(9) 0.59871(13) 0.43714(10) 0.0274(4) Uani 1 1 d . . . . .
H27C H 0.012317 0.551317 0.430729 0.033 Uiso 1 1 calc R U . . .
H27D H 0.073806 0.578351 0.472066 0.033 Uiso 1 1 calc R U . . .
C28B C 0.07980(9) 0.61190(13) 0.37350(9) 0.0264(4) Uani 1 1 d . . . . .
C29B C 0.13655(10) 0.65792(14) 0.37319(11) 0.0325(5) Uani 1 1 d . . . . .
H29B H 0.153430 0.681198 0.413311 0.039 Uiso 1 1 calc R U . . .
C30B C 0.16813(11) 0.66952(15) 0.31418(12) 0.0394(5) Uani 1 1 d . . . . .
H30B H 0.207355 0.699921 0.312957 0.047 Uiso 1 1 calc R U . . .
C31B C 0.14133(11) 0.63576(15) 0.25655(11) 0.0393(5) Uani 1 1 d . . . . .
H31B H 0.161453 0.643578 0.214877 0.047 Uiso 1 1 calc R U . . .
C32B C 0.08495(11) 0.59068(15) 0.26096(10) 0.0371(5) Uani 1 1 d . . . . .
H32B H 0.066951 0.567689 0.221289 0.045 Uiso 1 1 calc R U . . .
C33B C -0.04363(9) 0.69938(13) 0.41967(9) 0.0256(4) Uani 1 1 d . . . . .
H33C H -0.075554 0.652807 0.428898 0.031 Uiso 1 1 calc R U . . .
H33D H -0.032834 0.696127 0.371946 0.031 Uiso 1 1 calc R U . . .
C34B C -0.07104(9) 0.79019(13) 0.43473(9) 0.0244(4) Uani 1 1 d . . . . .
C35B C -0.13297(10) 0.80064(15) 0.45318(12) 0.0382(5) Uani 1 1 d . . . . .
H35B H -0.159869 0.750001 0.455699 0.046 Uiso 1 1 calc R U . . .
C36B C -0.15603(12) 0.88494(17) 0.46808(13) 0.0472(6) Uani 1 1 d . . . . .
H36B H -0.198502 0.892691 0.481518 0.057 Uiso 1 1 calc R U . . .
C37B C -0.11646(12) 0.95688(15) 0.46305(11) 0.0411(5) Uani 1 1 d . . . . .
H37B H -0.130810 1.015738 0.472408 0.049 Uiso 1 1 calc R U . . .
C38B C -0.05512(11) 0.94134(15) 0.44399(11) 0.0387(5) Uani 1 1 d . . . . .
H38B H -0.027761 0.991342 0.440315 0.046 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
O1A C2A 1.363(2) . ?
O2A C12A 1.366(2) . ?
N1A C14A 1.469(3) . ?
N1A C13A 1.476(2) . ?
N1A C20 1.477(3) . ?
N3A C21A 1.335(3) . ?
N3A C25A 1.343(3) . ?
N4A C33A 1.460(2) . ?
N4A C26A 1.472(2) . ?
N4A C27A 1.474(2) . ?
N5A C32A 1.341(3) . ?
N5A C28A 1.341(3) . ?
N6A C34A 1.337(3) . ?
N6A C38A 1.342(3) . ?
C1A C6A 1.393(3) . ?
C1A C2A 1.403(3) . ?
C1A C7A 1.488(3) . ?
C2A C3A 1.405(3) . ?
C3A C4A 1.389(3) . ?
C3A C13A 1.510(3) . ?
C4A C5A 1.384(3) . ?
C5A C6A 1.389(3) . ?
C7A C8A 1.400(3) . ?
C7A C12A 1.402(3) . ?
C8A C9A 1.385(3) . ?
C9A C10A 1.390(3) . ?
C10A C11A 1.391(3) . ?
C11A C12A 1.402(3) . ?
C11A C26A 1.513(2) . ?
N2A C19A 1.340(14) . ?
N2A C15A 1.43(2) . ?
C15A C14A 1.35(2) . ?
C15A C16A 1.41(2) . ?
C18A C19A 1.37(2) . ?
C18A C17A 1.39(2) . ?
N2C C15C 1.275(17) . ?
N2C C19C 1.316(12) . ?
C15C C16A 1.366(17) . ?
C15C C14A 1.624(17) . ?
C18C C19C 1.385(19) . ?
C18C C17A 1.387(18) . ?
C16A C17A 1.381(4) . ?
C20 C21A 1.507(3) . ?
C21A C22A 1.376(3) . ?
C22A C23A 1.381(3) . ?
C23A C24A 1.366(3) . ?
C24A C25A 1.372(4) . ?
C27A C28A 1.498(3) . ?
C28A C29A 1.389(3) . ?
C29A C30A 1.378(3) . ?
C30A C31A 1.390(3) . ?
C31A C32A 1.376(3) . ?
C33A C34A 1.512(3) . ?
C34A C35A 1.375(3) . ?
C35A C36A 1.370(4) . ?
C36A C37A 1.385(4) . ?
C37A C38A 1.370(3) . ?
O1B C2B 1.362(2) . ?
O2B C12B 1.368(2) . ?
N1B C20B 1.468(3) . ?
N1B C14B 1.475(3) . ?
N1B C13B 1.478(2) . ?
N2B C19B 1.339(3) . ?
N2B C15B 1.344(3) . ?
N3B C25B 1.341(3) . ?
N3B C21B 1.347(3) . ?
N4B C33B 1.467(2) . ?
N4B C26B 1.471(2) . ?
N4B C27B 1.475(2) . ?
N5B C28B 1.342(2) . ?
N5B C32B 1.347(3) . ?
N6B C34B 1.340(3) . ?
N6B C38B 1.346(3) . ?
C1B C6B 1.395(3) . ?
C1B C2B 1.401(3) . ?
C1B C7B 1.488(3) . ?
C2B C3B 1.407(3) . ?
C3B C4B 1.393(3) . ?
C3B C13B 1.508(3) . ?
C4B C5B 1.388(3) . ?
C5B C6B 1.385(3) . ?
C7B C8B 1.394(3) . ?
C7B C12B 1.404(3) . ?
C8B C9B 1.387(3) . ?
C9B C10B 1.385(3) . ?
C10B C11B 1.393(3) . ?
C11B C12B 1.401(3) . ?
C11B C26B 1.510(2) . ?
C14B C15B 1.505(3) . ?
C15B C16B 1.383(3) . ?
C16B C17B 1.380(4) . ?
C17B C18B 1.380(4) . ?
C18B C19B 1.376(4) . ?
C20B C21B 1.510(3) . ?
C21B C22B 1.386(3) . ?
C22B C23B 1.382(3) . ?
C23B C24B 1.385(3) . ?
C24B C25B 1.375(3) . ?
C27B C28B 1.502(3) . ?
C28B C29B 1.389(3) . ?
C29B C30B 1.377(3) . ?
C30B C31B 1.387(3) . ?
C31B C32B 1.378(3) . ?
C33B C34B 1.508(3) . ?
C34B C35B 1.377(3) . ?
C35B C36B 1.385(3) . ?
C36B C37B 1.369(4) . ?
C37B C38B 1.380(3) . ?

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
C14A N1A C13A 110.60(16) . . ?
C14A N1A C20 110.46(17) . . ?
C13A N1A C20 110.71(16) . . ?
C21A N3A C25A 116.6(2) . . ?
C33A N4A C26A 111.84(14) . . ?
C33A N4A C27A 110.71(15) . . ?
C26A N4A C27A 110.54(14) . . ?
C32A N5A C28A 117.05(19) . . ?
C34A N6A C38A 116.96(18) . . ?
C6A C1A C2A 118.59(17) . . ?
C6A C1A C7A 119.56(16) . . ?
C2A C1A C7A 121.83(16) . . ?
O1A C2A C1A 118.33(16) . . ?
O1A C2A C3A 121.14(16) . . ?
C1A C2A C3A 120.45(17) . . ?
C4A C3A C2A 119.13(17) . . ?
C4A C3A C13A 120.33(17) . . ?
C2A C3A C13A 120.44(17) . . ?
C5A C4A C3A 121.10(18) . . ?
C4A C5A C6A 119.32(17) . . ?
C5A C6A C1A 121.34(17) . . ?
C8A C7A C12A 118.54(17) . . ?
C8A C7A C1A 119.93(16) . . ?
C12A C7A C1A 121.43(16) . . ?
C9A C8A C7A 121.08(17) . . ?
C8A C9A C10A 119.68(17) . . ?
C9A C10A C11A 120.75(17) . . ?
C10A C11A C12A 119.22(17) . . ?
C10A C11A C26A 121.25(16) . . ?
C12A C11A C26A 119.52(16) . . ?
O2A C12A C11A 121.89(16) . . ?
O2A C12A C7A 117.37(16) . . ?
C11A C12A C7A 120.68(16) . . ?
N1A C13A C3A 112.42(15) . . ?
C19A N2A C15A 116.0(12) . . ?
C14A C15A C16A 131.5(15) . . ?
C14A C15A N2A 111.3(15) . . ?
C16A C15A N2A 117.2(15) . . ?
C19A C18A C17A 123.2(14) . . ?
N2A C19A C18A 124.7(12) . . ?
C15C N2C C19C 118.3(10) . . ?
N2C C15C C16A 125.5(12) . . ?
N2C C15C C14A 120.0(13) . . ?
C16A C15C C14A 114.4(11) . . ?
C19C C18C C17A 113.2(12) . . ?
N2C C19C C18C 124.8(10) . . ?
C15A C14A N1A 117.5(9) . . ?
N1A C14A C15C 108.8(5) . . ?
C15C C16A C17A 114.4(8) . . ?
C17A C16A C15A 126.6(9) . . ?
C16A C17A C18A 112.0(8) . . ?
C16A C17A C18C 123.4(8) . . ?
N1A C20 C21A 111.45(18) . . ?
N3A C21A C22A 122.6(2) . . ?
N3A C21A C20 116.49(19) . . ?
C22A C21A C20 120.87(19) . . ?
C21A C22A C23A 119.46(19) . . ?
C24A C23A C22A 118.7(2) . . ?
C23A C24A C25A 118.1(2) . . ?
N3A C25A C24A 124.4(2) . . ?
N4A C26A C11A 110.76(15) . . ?
N4A C27A C28A 111.80(16) . . ?
N5A C28A C29A 122.78(19) . . ?
N5A C28A C27A 116.93(18) . . ?
C29A C28A C27A 120.29(18) . . ?
C30A C29A C28A 119.3(2) . . ?
C29A C30A C31A 118.3(2) . . ?
C32A C31A C30A 118.7(2) . . ?
N5A C32A C31A 123.9(2) . . ?
N4A C33A C34A 112.24(15) . . ?
N6A C34A C35A 122.43(19) . . ?
N6A C34A C33A 117.03(17) . . ?
C35A C34A C33A 120.52(18) . . ?
C36A C35A C34A 119.9(2) . . ?
C35A C36A C37A 118.6(2) . . ?
C38A C37A C36A 118.0(2) . . ?
N6A C38A C37A 124.2(2) . . ?
C20B N1B C14B 110.68(16) . . ?
C20B N1B C13B 109.85(16) . . ?
C14B N1B C13B 110.56(15) . . ?
C19B N2B C15B 117.5(2) . . ?
C25B N3B C21B 117.02(19) . . ?
C33B N4B C26B 111.92(14) . . ?
C33B N4B C27B 111.00(14) . . ?
C26B N4B C27B 110.29(14) . . ?
C28B N5B C32B 116.95(19) . . ?
C34B N6B C38B 117.12(18) . . ?
C6B C1B C2B 118.51(17) . . ?
C6B C1B C7B 119.98(16) . . ?
C2B C1B C7B 121.50(16) . . ?
O1B C2B C1B 117.91(16) . . ?
O1B C2B C3B 121.43(16) . . ?
C1B C2B C3B 120.56(16) . . ?
C4B C3B C2B 118.94(17) . . ?
C4B C3B C13B 120.37(17) . . ?
C2B C3B C13B 120.53(16) . . ?
C5B C4B C3B 121.13(17) . . ?
C6B C5B C4B 119.13(17) . . ?
C5B C6B C1B 121.68(17) . . ?
C8B C7B C12B 118.34(17) . . ?
C8B C7B C1B 120.79(16) . . ?
C12B C7B C1B 120.79(16) . . ?
C9B C8B C7B 121.28(17) . . ?
C10B C9B C8B 119.56(17) . . ?
C9B C10B C11B 120.98(17) . . ?
C10B C11B C12B 118.84(17) . . ?
C10B C11B C26B 121.73(16) . . ?
C12B C11B C26B 119.40(16) . . ?
O2B C12B C11B 121.52(16) . . ?
O2B C12B C7B 117.46(16) . . ?
C11B C12B C7B 120.97(16) . . ?
N1B C13B C3B 112.71(15) . . ?
N1B C14B C15B 113.46(17) . . ?
N2B C15B C16B 121.8(2) . . ?
N2B C15B C14B 117.54(19) . . ?
C16B C15B C14B 120.6(2) . . ?
C17B C16B C15B 119.6(2) . . ?
C16B C17B C18B 119.1(2) . . ?
C19B C18B C17B 117.8(3) . . ?
N2B C19B C18B 124.2(3) . . ?
N1B C20B C21B 112.67(17) . . ?
N3B C21B C22B 122.30(19) . . ?
N3B C21B C20B 117.18(18) . . ?
C22B C21B C20B 120.52(18) . . ?
C23B C22B C21B 119.57(19) . . ?
C22B C23B C24B 118.5(2) . . ?
C25B C24B C23B 118.4(2) . . ?
N3B C25B C24B 124.2(2) . . ?
N4B C26B C11B 110.84(15) . . ?
N4B C27B C28B 112.19(16) . . ?
N5B C28B C29B 122.80(19) . . ?
N5B C28B C27B 116.76(17) . . ?
C29B C28B C27B 120.44(17) . . ?
C30B C29B C28B 119.4(2) . . ?
C29B C30B C31B 118.5(2) . . ?
C32B C31B C30B 118.7(2) . . ?
N5B C32B C31B 123.7(2) . . ?
N4B C33B C34B 111.79(15) . . ?
N6B C34B C35B 121.95(19) . . ?
N6B C34B C33B 116.31(17) . . ?
C35B C34B C33B 121.74(18) . . ?
C34B C35B C36B 120.0(2) . . ?
C37B C36B C35B 118.7(2) . . ?
C36B C37B C38B 118.0(2) . . ?
N6B C38B C37B 124.2(2) . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.050

