# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_1-dy-2ch2cl2
_database_code_depnum_ccdc_archive 'CCDC 1566106'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 B4 Cl2 Dy2 N24 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H44 B4 Cl6 Dy2 N24 O4'
_chemical_formula_weight         1553.97
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.934(3)
_cell_length_b                   15.037(3)
_cell_length_c                   14.836(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.72(3)
_cell_angle_gamma                90
_cell_volume                     2961.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.089
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8471.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.026
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7552
_reflns_number_total             9096
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0076(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+4.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C17(H17), C5(H5), C13(H13), C14(H14), C10(H10), C18(H18),
 C6(H6), C3(H3), C9(H9), C12(H12), C4(H4), C8(H8), C7(H7), C2(H2A), C11(H11),
 C1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.41725(2) 0.63091(2) 0.72507(2) 0.00734(5) Uani 1 1 d . . . . .
C22 C 0.6862(5) 0.7282(4) 0.5372(4) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.613305 0.724122 0.514852 0.085 Uiso 1 1 calc R . . . .
H22B H 0.711424 0.705180 0.487586 0.085 Uiso 1 1 calc R . . . .
Cl1 Cl 0.56674(6) 0.32947(5) 0.63171(5) 0.01789(15) Uani 1 1 d . . . . .
N1 N 0.66330(18) 0.68236(17) 0.84612(17) 0.0123(5) Uani 1 1 d . . . . .
Cl2 Cl 0.73073(13) 0.66124(11) 0.63662(9) 0.0611(4) Uani 1 1 d . . . . .
N12 N 0.36358(17) 0.52377(15) 0.82311(16) 0.0103(4) Uani 1 1 d . . . . .
Cl3 Cl 0.72012(12) 0.83961(9) 0.55578(12) 0.0637(4) Uani 1 1 d . . . . .
N7 N 0.19104(18) 0.67118(16) 0.75685(17) 0.0119(4) Uani 1 1 d . . . . .
O1 O 0.47177(15) 0.49726(13) 0.67123(14) 0.0115(4) Uani 1 1 d . . . . .
N9 N 0.18149(17) 0.53568(16) 0.65596(17) 0.0114(4) Uani 1 1 d . . . . .
O2 O 0.57232(16) 0.35782(13) 0.43089(15) 0.0132(4) Uani 1 1 d . . . . .
N5 N 0.56387(18) 0.81893(16) 0.77063(17) 0.0131(5) Uani 1 1 d . . . . .
N3 N 0.54735(18) 0.75545(16) 0.92198(17) 0.0123(5) Uani 1 1 d . . . . .
N6 N 0.48391(19) 0.77916(16) 0.70653(17) 0.0133(5) Uani 1 1 d . . . . .
N11 N 0.26773(17) 0.52546(15) 0.82991(17) 0.0102(4) Uani 1 1 d . . . . .
B1 B 0.6210(2) 0.7724(2) 0.8653(2) 0.0134(6) Uani 1 1 d . . . . .
H1 H 0.676146 0.810567 0.901881 0.016 Uiso 1 1 calc R . . . .
B2 B 0.1800(2) 0.5693(2) 0.7532(2) 0.0119(6) Uani 1 1 d . . . . .
H2 H 0.115962 0.552726 0.763216 0.014 Uiso 1 1 calc R . . . .
N2 N 0.60410(19) 0.61345(17) 0.80151(18) 0.0125(4) Uani 1 1 d . . . . .
N10 N 0.25807(18) 0.55703(16) 0.61989(17) 0.0111(4) Uani 1 1 d . . . . .
N8 N 0.26989(18) 0.71389(16) 0.73892(17) 0.0118(4) Uani 1 1 d . . . . .
N4 N 0.46552(18) 0.70163(16) 0.88669(17) 0.0118(4) Uani 1 1 d . . . . .
C16 C 0.2650(2) 0.47798(19) 0.9062(2) 0.0134(5) Uani 1 1 d . . . . .
H16 H 0.208502 0.469600 0.926103 0.016 Uiso 1 1 calc R . . . .
C15 C 0.2356(2) 0.5162(2) 0.5355(2) 0.0152(5) Uani 1 1 d . . . . .
H15 H 0.274610 0.519584 0.494637 0.018 Uiso 1 1 calc R . . . .
C21 C 0.5401(2) 0.42139(18) 0.46869(19) 0.0106(5) Uani 1 1 d . . . . .
C17 C 0.3595(2) 0.44390(19) 0.9498(2) 0.0155(6) Uani 1 1 d . . . . .
H17 H 0.379503 0.408503 1.003726 0.019 Uiso 1 1 calc R . . . .
C5 C 0.4721(2) 0.7468(2) 1.0331(2) 0.0170(6) Uani 1 1 d . . . . .
H5 H 0.456034 0.754261 1.089054 0.020 Uiso 1 1 calc R . . . .
C20 C 0.5299(2) 0.42163(18) 0.5595(2) 0.0116(5) Uani 1 1 d . . . . .
C13 C 0.1145(2) 0.4825(2) 0.5950(2) 0.0165(6) Uani 1 1 d . . . . .
H13 H 0.056347 0.459285 0.604234 0.020 Uiso 1 1 calc R . . . .
C14 C 0.1460(2) 0.4680(2) 0.5172(2) 0.0190(6) Uani 1 1 d . . . . .
H14 H 0.114645 0.433869 0.464119 0.023 Uiso 1 1 calc R . . . .
C10 C 0.1327(2) 0.7311(2) 0.7828(2) 0.0180(6) Uani 1 1 d . . . . .
H10 H 0.074693 0.717958 0.798795 0.022 Uiso 1 1 calc R . . . .
C19 C 0.4884(2) 0.49454(18) 0.59277(19) 0.0101(5) Uani 1 1 d . . . . .
C18 C 0.4181(2) 0.47416(18) 0.89545(19) 0.0126(5) Uani 1 1 d . . . . .
H18 H 0.486223 0.461605 0.907688 0.015 Uiso 1 1 calc R . . . .
C6 C 0.4201(2) 0.69675(19) 0.9541(2) 0.0137(5) Uani 1 1 d . . . . .
H6 H 0.361774 0.664430 0.948922 0.016 Uiso 1 1 calc R . . . .
C3 C 0.6653(2) 0.5433(2) 0.8089(2) 0.0151(5) Uani 1 1 d . . . . .
H3 H 0.644515 0.486948 0.784921 0.018 Uiso 1 1 calc R . . . .
C9 C 0.4530(2) 0.8364(2) 0.6339(2) 0.0161(6) Uani 1 1 d . . . . .
H9 H 0.399198 0.826269 0.579669 0.019 Uiso 1 1 calc R . . . .
C12 C 0.2585(2) 0.80070(19) 0.7541(2) 0.0157(6) Uani 1 1 d . . . . .
H12 H 0.301952 0.845296 0.747124 0.019 Uiso 1 1 calc R . . . .
C4 C 0.5528(2) 0.78266(19) 1.0100(2) 0.0156(6) Uani 1 1 d . . . . .
H4 H 0.602292 0.819265 1.048439 0.019 Uiso 1 1 calc R . . . .
C8 C 0.5123(2) 0.9129(2) 0.6506(2) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.506368 0.962275 0.611588 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5820(2) 0.8987(2) 0.7386(2) 0.0195(6) Uani 1 1 d . . . . .
H7 H 0.632853 0.937811 0.770134 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7644(2) 0.5665(2) 0.8574(2) 0.0192(6) Uani 1 1 d . . . . .
H2A H 0.821239 0.530385 0.871504 0.023 Uiso 1 1 calc R . . . .
C11 C 0.1723(3) 0.8149(2) 0.7819(2) 0.0206(6) Uani 1 1 d . . . . .
H11 H 0.147432 0.868678 0.796397 0.025 Uiso 1 1 calc R . . . .
C1 C 0.7596(2) 0.6547(2) 0.8798(2) 0.0158(6) Uani 1 1 d . . . . .
H1A H 0.814010 0.689683 0.912815 0.019 Uiso 1 1 calc R . . . .


_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
Dy1 N12 2.436(2) . ?
Dy1 O1 2.371(2) . ?
Dy1 O2 2.368(2) 3_666 ?
Dy1 N6 2.462(2) . ?
Dy1 N2 2.517(3) . ?
Dy1 N10 2.546(2) . ?
Dy1 N8 2.464(2) . ?
Dy1 N4 2.520(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 Cl2 1.737(5) . ?
C22 Cl3 1.740(5) . ?
Cl1 C20 1.731(3) . ?
N1 B1 1.538(4) . ?
N1 N2 1.364(3) . ?
N1 C1 1.347(4) . ?
N12 N11 1.370(3) . ?
N12 C18 1.338(4) . ?
N7 B2 1.540(4) . ?
N7 N8 1.367(3) . ?
N7 C10 1.346(4) . ?
O1 C19 1.255(3) . ?
N9 B2 1.534(4) . ?
N9 N10 1.370(3) . ?
N9 C13 1.347(4) . ?
O2 C21 1.258(3) . ?
N5 N6 1.363(3) . ?
N5 B1 1.554(4) . ?
N5 C7 1.342(4) . ?
N3 B1 1.533(4) . ?
N3 N4 1.366(3) . ?
N3 C4 1.348(4) . ?
N6 C9 1.343(4) . ?
N11 B2 1.542(4) . ?
N11 C16 1.348(4) . ?
B1 H1 0.9800 . ?
B2 H2 0.9800 . ?
N2 C3 1.340(4) . ?
N10 C15 1.343(4) . ?
N8 C12 1.342(4) . ?
N4 C6 1.338(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.398(4) . ?
C21 C20 1.397(4) . ?
C21 C19 1.539(4) 3_666 ?
C17 H17 0.9300 . ?
C17 C18 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C5 C4 1.381(4) . ?
C20 C19 1.398(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.395(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.394(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.400(5) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.387(5) . ?
C7 H7 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.373(5) . ?
C11 H11 0.9300 . ?
C1 H1A 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
N12 Dy1 N6 149.35(8) . . ?
N12 Dy1 N2 97.21(8) . . ?
N12 Dy1 N10 73.07(8) . . ?
N12 Dy1 N8 82.53(8) . . ?
N12 Dy1 N4 75.67(8) . . ?
O1 Dy1 N12 80.13(7) . . ?
O1 Dy1 N6 124.00(8) . . ?
O1 Dy1 N2 70.73(7) . . ?
O1 Dy1 N10 74.48(7) . . ?
O1 Dy1 N8 144.86(8) . . ?
O1 Dy1 N4 131.15(7) . . ?
O2 Dy1 N12 138.77(7) 3_666 . ?
O2 Dy1 O1 67.07(7) 3_666 . ?
O2 Dy1 N6 71.86(8) 3_666 . ?
O2 Dy1 N2 94.88(8) 3_666 . ?
O2 Dy1 N10 74.54(8) 3_666 . ?
O2 Dy1 N8 110.23(8) 3_666 . ?
O2 Dy1 N4 145.23(7) 3_666 . ?
N6 Dy1 N2 76.77(8) . . ?
N6 Dy1 N10 127.91(8) . . ?
N6 Dy1 N8 84.44(8) . . ?
N6 Dy1 N4 73.96(8) . . ?
N2 Dy1 N10 145.02(8) . . ?
N2 Dy1 N4 71.06(8) . . ?
N8 Dy1 N2 142.10(8) . . ?
N8 Dy1 N10 71.30(8) . . ?
N8 Dy1 N4 72.23(8) . . ?
N4 Dy1 N10 134.25(8) . . ?
H22A C22 H22B 107.6 . . ?
Cl2 C22 H22A 108.7 . . ?
Cl2 C22 H22B 108.7 . . ?
Cl2 C22 Cl3 114.4(3) . . ?
Cl3 C22 H22A 108.7 . . ?
Cl3 C22 H22B 108.7 . . ?
N2 N1 B1 123.3(2) . . ?
C1 N1 B1 126.7(3) . . ?
C1 N1 N2 109.4(2) . . ?
N11 N12 Dy1 121.01(17) . . ?
C18 N12 Dy1 130.20(19) . . ?
C18 N12 N11 106.2(2) . . ?
N8 N7 B2 122.6(2) . . ?
C10 N7 B2 127.9(3) . . ?
C10 N7 N8 109.4(2) . . ?
C19 O1 Dy1 120.57(18) . . ?
N10 N9 B2 121.7(2) . . ?
C13 N9 B2 128.4(3) . . ?
C13 N9 N10 109.9(2) . . ?
C21 O2 Dy1 121.16(18) . 3_666 ?
N6 N5 B1 121.2(2) . . ?
C7 N5 N6 110.3(2) . . ?
C7 N5 B1 128.5(2) . . ?
N4 N3 B1 120.6(2) . . ?
C4 N3 B1 129.1(2) . . ?
C4 N3 N4 110.2(2) . . ?
N5 N6 Dy1 125.12(18) . . ?
C9 N6 Dy1 129.0(2) . . ?
C9 N6 N5 105.9(2) . . ?
N12 N11 B2 121.7(2) . . ?
C16 N11 N12 109.2(2) . . ?
C16 N11 B2 128.9(2) . . ?
N1 B1 N5 110.4(2) . . ?
N1 B1 H1 109.7 . . ?
N5 B1 H1 109.7 . . ?
N3 B1 N1 108.2(2) . . ?
N3 B1 N5 109.1(2) . . ?
N3 B1 H1 109.7 . . ?
N7 B2 N11 110.5(2) . . ?
N7 B2 H2 109.5 . . ?
N9 B2 N7 109.3(2) . . ?
N9 B2 N11 108.6(2) . . ?
N9 B2 H2 109.5 . . ?
N11 B2 H2 109.5 . . ?
N1 N2 Dy1 121.96(18) . . ?
C3 N2 Dy1 131.6(2) . . ?
C3 N2 N1 106.4(2) . . ?
N9 N10 Dy1 119.99(17) . . ?
C15 N10 Dy1 133.1(2) . . ?
C15 N10 N9 105.6(2) . . ?
N7 N8 Dy1 121.19(17) . . ?
C12 N8 Dy1 130.6(2) . . ?
C12 N8 N7 106.3(2) . . ?
N3 N4 Dy1 124.38(18) . . ?
C6 N4 Dy1 129.62(19) . . ?
C6 N4 N3 106.0(2) . . ?
N11 C16 H16 125.5 . . ?
N11 C16 C17 109.0(3) . . ?
C17 C16 H16 125.5 . . ?
N10 C15 H15 124.5 . . ?
N10 C15 C14 111.0(3) . . ?
C14 C15 H15 124.5 . . ?
O2 C21 C20 125.9(3) . . ?
O2 C21 C19 115.0(2) . 3_666 ?
C20 C21 C19 119.1(2) . 3_666 ?
C16 C17 H17 127.7 . . ?
C16 C17 C18 104.6(3) . . ?
C18 C17 H17 127.7 . . ?
C6 C5 H5 127.6 . . ?
C4 C5 H5 127.6 . . ?
C4 C5 C6 104.8(3) . . ?
C21 C20 Cl1 119.8(2) . . ?
C21 C20 C19 121.1(2) . . ?
C19 C20 Cl1 119.1(2) . . ?
N9 C13 H13 125.5 . . ?
N9 C13 C14 109.0(3) . . ?
C14 C13 H13 125.5 . . ?
C15 C14 H14 127.8 . . ?
C13 C14 C15 104.5(3) . . ?
C13 C14 H14 127.8 . . ?
N7 C10 H10 125.3 . . ?
N7 C10 C11 109.3(3) . . ?
C11 C10 H10 125.3 . . ?
O1 C19 C21 115.8(2) . 3_666 ?
O1 C19 C20 124.5(3) . . ?
C20 C19 C21 119.7(2) . 3_666 ?
N12 C18 C17 111.0(3) . . ?
N12 C18 H18 124.5 . . ?
C17 C18 H18 124.5 . . ?
N4 C6 C5 110.8(3) . . ?
N4 C6 H6 124.6 . . ?
C5 C6 H6 124.6 . . ?
N2 C3 H3 124.7 . . ?
N2 C3 C2 110.5(3) . . ?
C2 C3 H3 124.7 . . ?
N6 C9 H9 124.5 . . ?
N6 C9 C8 111.0(3) . . ?
C8 C9 H9 124.5 . . ?
N8 C12 H12 124.6 . . ?
N8 C12 C11 110.7(3) . . ?
C11 C12 H12 124.6 . . ?
N3 C4 C5 108.2(3) . . ?
N3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
C9 C8 H8 127.8 . . ?
C7 C8 C9 104.4(3) . . ?
C7 C8 H8 127.8 . . ?
N5 C7 C8 108.5(3) . . ?
N5 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
C3 C2 H2A 127.7 . . ?
C1 C2 C3 104.7(3) . . ?
C1 C2 H2A 127.7 . . ?
C10 C11 C12 104.2(3) . . ?
C10 C11 H11 127.9 . . ?
C12 C11 H11 127.9 . . ?
N1 C1 C2 108.9(3) . . ?
N1 C1 H1A 125.5 . . ?
C2 C1 H1A 125.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT369_1-dy-2ch2cl2        
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C19    -   C21_a  ..       1.54 Ang.  
RESPONSE: Bond has similar observed mean bond length to that of
similar bonds in -C(=O)-C(=O)- systems.
;
_vrf_PLAT971_1-dy-2ch2cl2        
;
PROBLEM: Check Calcd Residual Density  1.19A From     Dy1       1.58 eA-3  
RESPONSE: Slight inaccuracy of the absorption correction not
affecting the connectivity nor the integrity of the structure
;
_vrf_PLAT972_1-dy-2ch2cl2        
;
PROBLEM: Check Calcd Residual Density  0.76A From     Dy1      -1.79 eA-3  
RESPONSE: Slight inaccuracy of the absorption correction not
affecting the connectivity nor the integrity of the structure
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4-y-meoh
_database_code_depnum_ccdc_archive 'CCDC 1566111'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H58 B4 N12 O14 Y2, 4.5(C H4 O)'
_chemical_formula_sum            'C40.50 H76 B4 N12 O18.50 Y2'
_chemical_formula_weight         1248.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H77 B4 N12 O19 Y2'
_chemical_oxdiff_usercomment     'Owens mix *(Nd, Cs, S, N O Mn)'
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'
B B 0.0090 0.0039 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3026(8)
_cell_length_b                   11.8817(7)
_cell_length_c                   13.8646(11)
_cell_angle_alpha                71.183(6)
_cell_angle_beta                 81.824(6)
_cell_angle_gamma                87.703(6)
_cell_volume                     1590.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4537
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      73.0170
_cell_measurement_theta_min      4.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             649
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 -3 0.1576
0 -7 2 0.0342
1 -2 -9 0.0277
-1 7 -2 0.0476
7 -1 2 0.1082
1 -1 -9 0.0173
-1 1 8 0.0249

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.4329 0.8728 -2.7161 0.6496 -0.7599 -0.0221
0.1474 -6.7091 1.6756 -0.1589 0.1845 0.9699
1.2062 -1.8459 -8.5082 0.7350 0.6286 -0.2543
-1.1167 6.6556 -1.6392 0.2148 -0.3133 -0.9251
6.5525 -0.9545 1.7639 -0.5666 0.8237 -0.0222
0.6040 -1.4304 -8.6756 0.7872 0.5412 -0.2958
-0.7213 0.7578 8.4996 -0.7624 -0.5241 0.3796

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11043
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.915
_diffrn_reflns_theta_min         3.931
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00 -20.00   1.00    1.00    --  -40.81   0.00 -90.00  110
  2  ω    -50.00   9.00   1.00    1.00    --  -40.81  38.00 -90.00   59
  3  ω    -43.00  35.00   1.00    1.00    --  -40.81  38.00  90.00   78
  4  ω     32.00  81.00   1.00    1.00    --   40.81-125.00-180.00   49
  5  ω     27.00  89.00   1.00    1.00    --   40.81-125.00   0.00   62
  6  ω     61.00  87.00   1.00   15.00    --  106.63 -45.00 120.00   26
  7  ω     27.00 108.00   1.00   15.00    --  106.63 -94.00  30.00   81
  8  ω     56.00  87.00   1.00   15.00    --  106.63 -45.00 -90.00   31
  9  ω    144.00 170.00   1.00   15.00    --  106.63 125.00 -90.00   26
 10  ω     29.00  82.00   1.00   15.00    --  106.63 -30.00  90.00   53
 11  ω     94.00 127.00   1.00   15.00    --  106.63 125.00  60.00   33
 12  ω     29.00  91.00   1.00   15.00    --  106.63 -30.00  30.00   62
 13  ω     34.00  99.00   1.00   15.00    --  106.63 -45.00-150.00   65
 14  ω     46.00 107.00   1.00   15.00    --  106.63 -94.00 120.00   61
 15  ω     59.00 104.00   1.00   15.00    --  106.63 -94.00 -60.00   45
 16  ω     76.00 178.00   1.00   15.00    --  106.63  30.00   0.00  102
 17  ω    100.00 128.00   1.00   15.00    --  106.63 125.00-180.00   28
 18  ω    139.00 167.00   1.00   15.00    --  106.63 125.00-180.00   28
 19  ω     87.00 166.00   1.00   15.00    --  106.63  45.00  60.00   79
 20  ω     32.00 117.00   1.00   15.00    --  106.63-125.00 -90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0611545000
_diffrn_orient_matrix_UB_12      -0.0013313000
_diffrn_orient_matrix_UB_13      -0.0947698000
_diffrn_orient_matrix_UB_21      0.1330966000
_diffrn_orient_matrix_UB_22      -0.0363439000
_diffrn_orient_matrix_UB_23      -0.0471224000
_diffrn_orient_matrix_UB_31      -0.0369809000
_diffrn_orient_matrix_UB_32      -0.1320660000
_diffrn_orient_matrix_UB_33      0.0532986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5445
_reflns_number_total             6215
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+0.6110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7A
 0.85 with sigma of 0.01
 O7-H7B
 0.85 with sigma of 0.01
 C18-H7A
 1.873734 with sigma of 0.02
 Y1-H7A
 2.911315 with sigma of 0.02
 C19-H7B
 1.932896 with sigma of 0.02
 Y1-H7B
 2.879394 with sigma of 0.02
3. Others
 Fixed Sof: H7A(0.5) H7B(0.5) O11(0.5) H11(0.5) O12(0.5) H12(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) O9(0.5) H9A(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) O8(0.5) H8A(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) O10(0.25) H10(0.25) C22(0.25) H22A(0.25)
 H22B(0.25) H22C(0.25)
4.a Ternary CH refined with riding coordinates:
 B1(H1A)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C7(H7), C6(H6), C5(H5), C9(H9), C4(H4), C3(H3)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C)
4.d Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12), O9(H9A), O8(H8A), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.21710(3) 0.23371(2) 0.18263(2) 0.02637(14) Uani 1 1 d D . . . .
O2 O 0.6943(3) 0.5779(2) -0.1573(2) 0.0312(5) Uani 1 1 d . . . . .
O3 O 0.3019(3) 0.0427(2) 0.2237(2) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.3608(3) 0.3037(2) 0.0293(2) 0.0323(5) Uani 1 1 d . . . . .
O7 O 0.1628(3) 0.2554(3) 0.3456(2) 0.0353(6) Uani 1 1 d D . . . .
H7A H 0.219(2) 0.280(8) 0.375(4) 0.053 Uiso 0.5 1 d D . P A 1
H7B H 0.120(7) 0.201(5) 0.3944(17) 0.053 Uiso 0.5 1 d D . P B 2
O4 O 0.4184(3) 0.1834(2) 0.2466(2) 0.0321(5) Uani 1 1 d . . . . .
O5 O 0.5426(3) 0.0243(3) 0.1956(3) 0.0393(6) Uani 1 1 d . . . . .
O6 O 0.4437(3) -0.0204(3) 0.3612(3) 0.0406(6) Uani 1 1 d . . . . .
N3 N -0.0021(3) 0.1833(3) 0.0378(2) 0.0300(6) Uani 1 1 d . . . . .
N4 N 0.1275(3) 0.1802(3) 0.0467(3) 0.0307(6) Uani 1 1 d . . . . .
N5 N -0.0933(3) 0.1148(3) 0.2251(2) 0.0292(6) Uani 1 1 d . . . . .
N1 N -0.0850(3) 0.3339(3) 0.1241(2) 0.0300(6) Uani 1 1 d . . . . .
N2 N 0.0307(3) 0.3672(3) 0.1436(2) 0.0297(6) Uani 1 1 d . . . . .
N6 N 0.0191(3) 0.1074(3) 0.2679(3) 0.0318(6) Uani 1 1 d . . . . .
C11 C 0.5350(4) 0.4291(3) -0.0711(3) 0.0328(7) Uani 1 1 d . . . . .
C14 C 0.2690(5) -0.0698(4) 0.2197(4) 0.0456(10) Uani 1 1 d . . . . .
H14A H 0.266021 -0.127460 0.286956 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.333809 -0.092535 0.172600 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.184690 -0.065747 0.196864 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.6029(4) 0.5340(3) -0.0845(3) 0.0286(7) Uani 1 1 d . . . . .
C1 C -0.1693(4) 0.4251(4) 0.1103(3) 0.0347(8) Uani 1 1 d . . . . .
H1 H -0.254677 0.423505 0.096168 0.042 Uiso 1 1 calc R . . . .
C2 C -0.1094(4) 0.5211(4) 0.1203(3) 0.0384(9) Uani 1 1 d . . . . .
H2 H -0.144464 0.595999 0.114357 0.046 Uiso 1 1 calc R . . . .
C8 C -0.1232(4) -0.0366(4) 0.3690(3) 0.0367(8) Uani 1 1 d . . . . .
H8 H -0.159336 -0.101434 0.423123 0.044 Uiso 1 1 calc R . . . .
C7 C -0.1788(4) 0.0291(3) 0.2849(3) 0.0317(7) Uani 1 1 d . . . . .
H7 H -0.261877 0.016826 0.271076 0.038 Uiso 1 1 calc R . . . .
C6 C 0.1884(4) 0.1555(3) -0.0361(3) 0.0343(8) Uani 1 1 d . . . . .
H6 H 0.278765 0.148342 -0.050210 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4318(4) 0.3941(3) 0.0110(3) 0.0289(7) Uani 1 1 d . . . . .
C5 C 0.0995(5) 0.1418(4) -0.0982(3) 0.0392(9) Uani 1 1 d . . . . .
H5 H 0.117035 0.124345 -0.159455 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5693(5) 0.3593(4) -0.1436(4) 0.0489(11) Uani 1 1 d . . . . .
H13A H 0.569730 0.410909 -0.213033 0.073 Uiso 1 1 calc GR . . . .
H13B H 0.505584 0.297151 -0.129013 0.073 Uiso 1 1 calc GR . . . .
H13C H 0.654569 0.324964 -0.135183 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.0002(4) 0.0153(4) 0.3556(3) 0.0368(8) Uani 1 1 d . . . . .
H9 H 0.061275 -0.010465 0.401370 0.044 Uiso 1 1 calc R . . . .
C4 C -0.0213(5) 0.1603(4) -0.0476(3) 0.0370(8) Uani 1 1 d . . . . .
H4 H -0.102127 0.157238 -0.069279 0.044 Uiso 1 1 calc R . . . .
C15 C 0.5241(4) 0.2383(4) 0.2705(4) 0.0405(9) Uani 1 1 d . . . . .
H15A H 0.604229 0.225500 0.230860 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.531036 0.204358 0.342439 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.508349 0.322114 0.254300 0.061 Uiso 1 1 calc GR . . . .
C3 C 0.0151(4) 0.4811(3) 0.1412(3) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.079283 0.526864 0.152028 0.040 Uiso 1 1 calc R . . . .
B1 B -0.1075(4) 0.2085(4) 0.1196(3) 0.0289(8) Uani 1 1 d . . . . .
H1A H -0.195130 0.203067 0.101773 0.035 Uiso 1 1 calc R . . . .
C16 C 0.5569(4) 0.0810(4) 0.0885(4) 0.0433(9) Uani 1 1 d . . . . .
H16A H 0.633796 0.051595 0.056721 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.565387 0.165194 0.073832 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.481164 0.064691 0.061900 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.3494(5) -0.0103(5) 0.4430(4) 0.0469(10) Uani 1 1 d . . . . .
H17A H 0.327203 0.071762 0.431406 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.385094 -0.041302 0.506657 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.272160 -0.054720 0.446290 0.070 Uiso 1 1 calc GR . . . .
O11 O -0.0671(9) 0.4016(8) 0.5659(5) 0.0549(19) Uani 0.5 1 d . . P . .
H11 H -0.004915 0.406337 0.520677 0.082 Uiso 0.5 1 calc GR . P . .
O12 O 0.4376(13) 0.2264(7) 0.6006(6) 0.078(3) Uani 0.5 1 d . . P . .
H12 H 0.515578 0.210383 0.602598 0.117 Uiso 0.5 1 calc GR . P . .
B2 B 0.4315(4) 0.0550(4) 0.2574(4) 0.0340(9) Uani 1 1 d . . . . .
C24 C 0.3908(13) 0.2586(7) 0.6797(8) 0.052(2) Uani 0.5 1 d . . P . .
H24A H 0.297054 0.249980 0.691468 0.078 Uiso 0.5 1 calc GR . P . .
H24B H 0.413594 0.340214 0.666745 0.078 Uiso 0.5 1 calc GR . P . .
H24C H 0.426997 0.209472 0.739244 0.078 Uiso 0.5 1 calc GR . P . .
C23 C -0.0261(13) 0.3510(9) 0.6610(7) 0.051(2) Uani 0.5 1 d . . P . .
H23A H 0.063297 0.373567 0.657647 0.077 Uiso 0.5 1 calc GR . P . .
H23B H -0.032493 0.266041 0.680492 0.077 Uiso 0.5 1 calc GR . P . .
H23C H -0.080611 0.378348 0.711040 0.077 Uiso 0.5 1 calc GR . P . .
C18 C 0.0362(13) 0.2803(12) 0.3893(9) 0.061(3) Uani 0.5 1 d D . P C 1
H18A H -0.018167 0.311150 0.336011 0.092 Uiso 0.5 1 calc GR . P C 1
H18B H 0.043572 0.338073 0.423327 0.092 Uiso 0.5 1 calc GR . P C 1
H18C H -0.002283 0.208593 0.438281 0.092 Uiso 0.5 1 calc GR . P C 1
O9 O -0.0774(6) 0.2469(6) 0.4546(5) 0.0374(12) Uani 0.5 1 d . . P D 2
H9A H -0.042666 0.300868 0.466735 0.056 Uiso 0.5 1 calc GR . P D 2
C19 C 0.2346(13) 0.3229(11) 0.3970(9) 0.056(3) Uani 0.5 1 d D . P C 2
H19A H 0.315804 0.283885 0.413266 0.084 Uiso 0.5 1 calc GR . P C 2
H19B H 0.181558 0.325474 0.459034 0.084 Uiso 0.5 1 calc GR . P C 2
H19C H 0.252167 0.402478 0.351382 0.084 Uiso 0.5 1 calc GR . P C 2
C21 C -0.1832(8) 0.2934(8) 0.3972(7) 0.0401(17) Uani 0.5 1 d . . P D 2
H21A H -0.158159 0.369133 0.347251 0.060 Uiso 0.5 1 calc GR . P D 2
H21B H -0.258736 0.302959 0.443103 0.060 Uiso 0.5 1 calc GR . P D 2
H21C H -0.203819 0.239426 0.362821 0.060 Uiso 0.5 1 calc GR . P D 2
O8 O 0.3092(11) 0.3337(7) 0.4490(6) 0.067(3) Uani 0.5 1 d . . P E 1
H8A H 0.362352 0.292722 0.483712 0.101 Uiso 0.5 1 calc GR . P E 1
C20 C 0.3409(19) 0.4486(12) 0.4243(11) 0.077(4) Uani 0.5 1 d . . P E 1
H20A H 0.296735 0.494547 0.367923 0.116 Uiso 0.5 1 calc GR . P E 1
H20B H 0.433965 0.458398 0.404646 0.116 Uiso 0.5 1 calc GR . P E 1
H20C H 0.314728 0.475202 0.482549 0.116 Uiso 0.5 1 calc GR . P E 1
O10 O -0.303(3) 0.368(3) 0.506(2) 0.120(12) Uani 0.25 1 d . . P F 1
H10 H -0.327921 0.427729 0.520914 0.180 Uiso 0.25 1 calc GR . P F 1
C22 C -0.301(3) 0.392(2) 0.401(2) 0.066(6) Uani 0.25 1 d . . P F 1
H22A H -0.233956 0.450180 0.364718 0.099 Uiso 0.25 1 calc GR . P F 1
H22B H -0.384325 0.421521 0.381927 0.099 Uiso 0.25 1 calc GR . P F 1
H22C H -0.281585 0.319973 0.384586 0.099 Uiso 0.25 1 calc GR . P F 1


_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
Y1 O2 2.352(3) 2_665 ?
Y1 O3 2.320(3) . ?
Y1 O1 2.338(3) . ?
Y1 O7 2.342(3) . ?
Y1 O4 2.351(3) . ?
Y1 N4 2.475(3) . ?
Y1 N2 2.448(3) . ?
Y1 N6 2.495(3) . ?
O2 C12 1.268(5) . ?
O3 C14 1.412(5) . ?
O3 B2 1.503(5) . ?
O1 C10 1.261(5) . ?
O7 H7A 0.856(10) . ?
O7 H7B 0.855(10) . ?
O7 C18 1.420(14) . ?
O7 C19 1.505(11) . ?
O4 C15 1.421(5) . ?
O4 B2 1.486(5) . ?
O5 C16 1.407(6) . ?
O5 B2 1.438(6) . ?
O6 C17 1.417(6) . ?
O6 B2 1.449(6) . ?
N3 N4 1.356(5) . ?
N3 C4 1.340(5) . ?
N3 B1 1.549(5) . ?
N4 C6 1.339(5) . ?
N5 N6 1.362(5) . ?
N5 C7 1.349(5) . ?
N5 B1 1.548(5) . ?
N1 N2 1.360(5) . ?
N1 C1 1.344(5) . ?
N1 B1 1.538(5) . ?
N2 C3 1.347(5) . ?
N6 C9 1.343(5) . ?
C11 C12 1.400(5) . ?
C11 C10 1.409(5) . ?
C11 C13 1.495(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12 C10 1.525(5) 2_665 ?
C1 H1 0.9300 . ?
C1 C2 1.372(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.366(6) . ?
C8 C9 1.398(6) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.390(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C3 H3 0.9300 . ?
B1 H1A 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O11 H11 0.8200 . ?
O11 C23 1.380(13) . ?
O12 H12 0.8200 . ?
O12 C24 1.299(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O9 H9A 0.8200 . ?
O9 C21 1.429(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O8 H8A 0.8200 . ?
O8 C20 1.337(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O10 H10 0.8200 . ?
O10 C22 1.38(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 N4 123.33(10) 2_665 . ?
O2 Y1 N2 76.67(10) 2_665 . ?
O2 Y1 N6 141.56(10) 2_665 . ?
O3 Y1 O2 133.94(9) . 2_665 ?
O3 Y1 O1 93.65(10) . . ?
O3 Y1 O7 101.66(10) . . ?
O3 Y1 O4 56.86(9) . . ?
O3 Y1 N4 84.20(10) . . ?
O3 Y1 N2 149.39(10) . . ?
O3 Y1 N6 77.32(10) . . ?
O1 Y1 O2 67.05(10) . 2_665 ?
O1 Y1 O7 142.54(10) . . ?
O1 Y1 O4 80.27(10) . . ?
O1 Y1 N4 71.29(10) . . ?
O1 Y1 N2 101.17(10) . . ?
O1 Y1 N6 144.11(10) . . ?
O7 Y1 O2 77.92(10) . 2_665 ?
O7 Y1 O4 80.00(10) . . ?
O7 Y1 N4 143.60(10) . . ?
O7 Y1 N2 82.56(11) . . ?
O7 Y1 N6 73.15(11) . . ?
O4 Y1 O2 78.23(9) . 2_665 ?
O4 Y1 N4 129.84(10) . . ?
O4 Y1 N2 151.89(10) . . ?
O4 Y1 N6 119.93(10) . . ?
N4 Y1 N6 73.26(11) . . ?
N2 Y1 N4 75.60(11) . . ?
N2 Y1 N6 74.98(11) . . ?
C12 O2 Y1 120.7(2) . 2_665 ?
C14 O3 Y1 138.4(2) . . ?
C14 O3 B2 117.6(3) . . ?
B2 O3 Y1 103.9(2) . . ?
C10 O1 Y1 121.1(2) . . ?
Y1 O7 H7A 121.9(19) . . ?
Y1 O7 H7B 120.1(18) . . ?
C18 O7 Y1 126.0(5) . . ?
C18 O7 H7A 107(2) . . ?
C19 O7 Y1 129.0(5) . . ?
C19 O7 H7B 105.7(19) . . ?
C15 O4 Y1 139.7(2) . . ?
C15 O4 B2 117.1(3) . . ?
B2 O4 Y1 103.1(2) . . ?
C16 O5 B2 118.1(3) . . ?
C17 O6 B2 118.8(3) . . ?
N4 N3 B1 121.8(3) . . ?
C4 N3 N4 110.6(3) . . ?
C4 N3 B1 127.6(3) . . ?
N3 N4 Y1 123.5(2) . . ?
C6 N4 Y1 130.7(3) . . ?
C6 N4 N3 105.5(3) . . ?
N6 N5 B1 120.8(3) . . ?
C7 N5 N6 110.3(3) . . ?
C7 N5 B1 128.8(3) . . ?
N2 N1 B1 122.2(3) . . ?
C1 N1 N2 109.7(3) . . ?
C1 N1 B1 128.1(3) . . ?
N1 N2 Y1 123.9(2) . . ?
C3 N2 Y1 130.2(3) . . ?
C3 N2 N1 105.8(3) . . ?
N5 N6 Y1 123.8(2) . . ?
C9 N6 Y1 130.7(3) . . ?
C9 N6 N5 105.3(3) . . ?
C12 C11 C10 117.5(4) . . ?
C12 C11 C13 120.7(4) . . ?
C10 C11 C13 121.7(4) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C12 C11 124.1(4) . . ?
O2 C12 C10 114.9(3) . 2_665 ?
C11 C12 C10 121.0(3) . 2_665 ?
N1 C1 H1 125.4 . . ?
N1 C1 C2 109.2(4) . . ?
C2 C1 H1 125.4 . . ?
C1 C2 H2 127.8 . . ?
C1 C2 C3 104.4(3) . . ?
C3 C2 H2 127.8 . . ?
C7 C8 H8 127.7 . . ?
C7 C8 C9 104.5(3) . . ?
C9 C8 H8 127.7 . . ?
N5 C7 C8 108.7(3) . . ?
N5 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
N4 C6 H6 124.3 . . ?
N4 C6 C5 111.4(4) . . ?
C5 C6 H6 124.3 . . ?
O1 C10 C11 123.6(4) . . ?
O1 C10 C12 114.9(3) . 2_665 ?
C11 C10 C12 121.4(3) . 2_665 ?
C6 C5 H5 128.0 . . ?
C4 C5 C6 104.0(4) . . ?
C4 C5 H5 128.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C9 C8 111.1(4) . . ?
N6 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
N3 C4 C5 108.5(4) . . ?
N3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C3 C2 110.9(4) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
N3 B1 H1A 109.9 . . ?
N5 B1 N3 108.2(3) . . ?
N5 B1 H1A 109.9 . . ?
N1 B1 N3 109.2(3) . . ?
N1 B1 N5 109.8(3) . . ?
N1 B1 H1A 109.9 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 O11 H11 109.5 . . ?
C24 O12 H12 109.5 . . ?
O4 B2 O3 96.1(3) . . ?
O5 B2 O3 114.0(4) . . ?
O5 B2 O4 115.6(3) . . ?
O5 B2 O6 104.1(3) . . ?
O6 B2 O3 113.7(3) . . ?
O6 B2 O4 113.7(4) . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C23 H23A 109.5 . . ?
O11 C23 H23B 109.5 . . ?
O11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 O9 H9A 109.5 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 O8 H8A 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 O10 H10 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.778

# start Validation Reply Form
_vrf_PLAT077_4-y-meoh            
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: Due to the disorder and partial occupency of a methanol molecule . 
;
_vrf_PLAT216_4-y-meoh            
;
PROBLEM: Disordered O12     (An/Solv) ADP max/min Ratio          5.1 Note  
RESPONSE: Due to a residual disorder on a solvent molecule that could 
not be modelled.
;
_vrf_PLAT234_4-y-meoh            
;
PROBLEM: Large Hirshfeld Difference O7     --  C18     ..       0.17 Ang.  
RESPONSE: Due to disorder on a coordinated methanol molecule that could 
not be better modelled.
;
_vrf_PLAT341_4-y-meoh            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0061 Ang.  
RESPONSE: ...
;
_vrf_PLAT369_4-y-meoh            
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C10    -   C12_a  ..       1.53 Ang.  
RESPONSE: Consequence of the heavy atoms and a partial disorder.
;
_vrf_PLAT911_4-y-meoh            
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         17 Report
RESPONSE: Not all reflections are measured as some were in 
the detector rejection region. 
;
_vrf_PLAT934_4-y-meoh            
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: Due to one reflexion at 9.91. No obvious reason for wy the
intensity should be an error. Refinement was continued with this reflexion in teh dataset.
;
_vrf_PLAT971_4-y-meoh            
;
PROBLEM: Check Calcd Residual Density  0.46A From     O12       1.59 eA-3  
RESPONSE: Due to a residual disorder that could notbe modelled
;
_vrf_PLAT976_4-y-meoh            
;
PROBLEM: Check Calcd Residual Density  0.96A From      O7      -0.47 eA-3  
RESPONSE: Due to a residual disorder that could notbe modelled
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1-y-2ch2cl2
_database_code_depnum_ccdc_archive 'CCDC 1566107'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 B4 Cl2 N24 O4 Y2, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H44 B4 Cl6 N24 O4 Y2'
_chemical_formula_weight         1406.79
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.940(3)
_cell_length_b                   15.052(3)
_cell_length_c                   14.280(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.57(3)
_cell_angle_gamma                90
_cell_volume                     2856.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.089
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.4343
_exptl_absorpt_correction_T_min  0.3098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1245 before and 0.0842 after correction.
The Ratio of minimum to maximum transmission is 0.7133.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light purple'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.720
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55283
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.720
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.849
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6344
_reflns_number_total             7662
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0185(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+3.6926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C8(H8), C12(H12), C10(H10), C6(H6), C11(H11), C3(H3), C5(H5),
 C13(H13), C1(H1), C18(H18), C2(H2), C4(H4), C15(H15), C17(H17), C14(H14),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.58243(2) 0.63029(2) 0.27497(2) 0.01084(9) Uani 1 1 d . . . . .
Cl1 Cl 0.56552(6) 0.67074(5) 0.63096(5) 0.02160(16) Uani 1 1 d . . . . .
Cl3 Cl 0.26895(13) 0.66128(11) 0.36348(9) 0.0716(4) Uani 1 1 d . . . . .
Cl2 Cl 0.28026(13) 0.83972(9) 0.44431(13) 0.0740(5) Uani 1 1 d . . . . .
O2 O 0.47106(15) 0.50276(13) 0.67133(12) 0.0145(4) Uani 1 1 d . . . . .
O1 O 0.57195(16) 0.64191(12) 0.43022(13) 0.0160(4) Uani 1 1 d . . . . .
N7 N 0.45281(18) 0.75446(15) 0.07799(15) 0.0155(4) Uani 1 1 d . . . . .
N8 N 0.53388(18) 0.70032(15) 0.11275(15) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.73116(18) 0.52563(15) 0.16980(15) 0.0137(4) Uani 1 1 d . . . . .
N3 N 0.80729(18) 0.67182(16) 0.24281(15) 0.0158(4) Uani 1 1 d . . . . .
N6 N 0.63605(18) 0.52436(15) 0.17730(15) 0.0133(4) Uani 1 1 d . . . . .
N1 N 0.81789(18) 0.53604(15) 0.34407(15) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.74110(18) 0.55738(15) 0.38018(15) 0.0146(4) Uani 1 1 d . . . . .
N12 N 0.51648(19) 0.77783(16) 0.29397(15) 0.0178(5) Uani 1 1 d . . . . .
N4 N 0.72835(18) 0.71389(15) 0.26102(15) 0.0152(4) Uani 1 1 d . . . . .
N9 N 0.33730(19) 0.68177(16) 0.15468(16) 0.0172(5) Uani 1 1 d . . . . .
N10 N 0.39747(19) 0.61320(16) 0.19987(16) 0.0162(4) Uani 1 1 d . . . . .
N11 N 0.43717(19) 0.81749(16) 0.22976(16) 0.0177(5) Uani 1 1 d . . . . .
C9 C 0.5815(2) 0.47428(18) 0.10523(18) 0.0156(5) Uani 1 1 d . . . . .
H9 H 0.513596 0.461439 0.093432 0.019 Uiso 1 1 calc R . . . .
C7 C 0.7343(2) 0.47816(18) 0.09370(18) 0.0166(5) Uani 1 1 d . . . . .
H7 H 0.790613 0.469246 0.072859 0.020 Uiso 1 1 calc R . . . .
C8 C 0.6402(2) 0.44394(19) 0.05018(19) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.620246 0.407733 -0.005102 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5798(2) 0.69616(19) 0.04535(18) 0.0170(5) Uani 1 1 d . . . . .
H12 H 0.638284 0.664267 0.050247 0.020 Uiso 1 1 calc R . . . .
C21 C 0.4885(2) 0.50570(17) 0.59282(17) 0.0135(5) Uani 1 1 d . . . . .
C10 C 0.4480(2) 0.78232(19) -0.00975(18) 0.0204(6) Uani 1 1 d . . . . .
H10 H 0.399238 0.819782 -0.049068 0.024 Uiso 1 1 calc R . . . .
C20 C 0.5296(2) 0.57880(17) 0.55937(18) 0.0156(5) Uani 1 1 d . . . . .
C19 C 0.5397(2) 0.57823(17) 0.46794(17) 0.0136(5) Uani 1 1 d . . . . .
C6 C 0.7395(2) 0.80066(19) 0.24573(19) 0.0196(5) Uani 1 1 d . . . . .
H6 H 0.695789 0.844921 0.252999 0.023 Uiso 1 1 calc R . . . .
C11 C 0.5279(2) 0.7464(2) -0.03347(19) 0.0205(6) Uani 1 1 d . . . . .
H11 H 0.543650 0.754495 -0.091678 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7638(2) 0.51696(19) 0.46491(18) 0.0187(5) Uani 1 1 d . . . . .
H3 H 0.725011 0.519629 0.507635 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8244(3) 0.8154(2) 0.2178(2) 0.0245(6) Uani 1 1 d . . . . .
H5 H 0.848946 0.869435 0.203131 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2413(2) 0.6539(2) 0.1211(2) 0.0214(6) Uani 1 1 d . . . . .
H13 H 0.186609 0.688810 0.087948 0.026 Uiso 1 1 calc R . . . .
C1 C 0.8847(2) 0.48341(19) 0.4047(2) 0.0196(5) Uani 1 1 d . . . . .
H1 H 0.942696 0.460495 0.394583 0.024 Uiso 1 1 calc R . . . .
C18 C 0.5476(2) 0.8346(2) 0.3667(2) 0.0202(5) Uani 1 1 d . . . . .
H18 H 0.601886 0.824718 0.422527 0.024 Uiso 1 1 calc R . . . .
C2 C 0.8533(2) 0.4693(2) 0.4834(2) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.884451 0.435116 0.538411 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8648(2) 0.7322(2) 0.2166(2) 0.0219(6) Uani 1 1 d . . . . .
H4 H 0.923103 0.719858 0.200189 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3354(2) 0.5429(2) 0.1924(2) 0.0204(6) Uani 1 1 d . . . . .
H15 H 0.356168 0.486520 0.216959 0.024 Uiso 1 1 calc R . . . .
C17 C 0.4891(2) 0.9114(2) 0.3497(2) 0.0239(6) Uani 1 1 d . . . . .
H17 H 0.496274 0.961112 0.389984 0.029 Uiso 1 1 calc R . . . .
C14 C 0.2371(2) 0.5658(2) 0.1435(2) 0.0238(6) Uani 1 1 d . . . . .
H14 H 0.180518 0.529498 0.129054 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4198(3) 0.8977(2) 0.2620(2) 0.0236(6) Uani 1 1 d . . . . .
H16 H 0.368980 0.936911 0.229680 0.028 Uiso 1 1 calc R . . . .
B1 B 0.8187(2) 0.5703(2) 0.2463(2) 0.0154(5) Uani 1 1 d . . . . .
H1A H 0.882173 0.553972 0.234561 0.018 Uiso 1 1 calc R . . . .
B2 B 0.3798(3) 0.7722(2) 0.1354(2) 0.0192(6) Uani 1 1 d . . . . .
H2A H 0.325083 0.810556 0.097391 0.023 Uiso 1 1 calc R . . . .
C22 C 0.3119(5) 0.7280(4) 0.4627(4) 0.080(2) Uani 1 1 d . . . . .
H22A H 0.384695 0.723295 0.485982 0.096 Uiso 1 1 calc R . . . .
H22B H 0.286436 0.705751 0.514320 0.096 Uiso 1 1 calc R . . . .


_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
Y1 O2 2.3452(19) 3_666 ?
Y1 O1 2.2722(18) . ?
Y1 N8 2.447(2) . ?
Y1 N6 2.382(2) . ?
Y1 N2 2.519(2) . ?
Y1 N12 2.450(2) . ?
Y1 N4 2.451(2) . ?
Y1 N10 2.489(3) . ?
Cl1 C20 1.704(3) . ?
Cl3 C22 1.691(5) . ?
Cl2 C22 1.739(6) . ?
O2 C21 1.218(3) . ?
O1 C19 1.248(3) . ?
N7 N8 1.360(3) . ?
N7 C10 1.304(3) . ?
N7 B2 1.511(4) . ?
N8 C12 1.309(3) . ?
N5 N6 1.362(3) . ?
N5 C7 1.312(3) . ?
N5 B1 1.526(4) . ?
N3 N4 1.361(3) . ?
N3 C4 1.338(4) . ?
N3 B1 1.535(4) . ?
N6 C9 1.317(3) . ?
N1 N2 1.360(3) . ?
N1 C1 1.326(4) . ?
N1 B1 1.492(3) . ?
N2 C3 1.305(3) . ?
N12 N11 1.344(3) . ?
N12 C18 1.313(3) . ?
N4 C6 1.341(3) . ?
N9 N10 1.363(3) . ?
N9 C13 1.345(4) . ?
N9 B2 1.542(4) . ?
N10 C15 1.351(4) . ?
N11 C16 1.341(4) . ?
N11 B2 1.507(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(4) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.368(4) . ?
C21 C20 1.390(4) . ?
C21 C19 1.516(4) 3_666 ?
C10 H10 0.9300 . ?
C10 C11 1.369(4) . ?
C20 C19 1.355(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.376(4) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.394(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.340(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.394(4) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.346(4) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
B1 H1A 0.9800 . ?
B2 H2A 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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
O2 Y1 N8 130.77(7) 3_666 . ?
O2 Y1 N6 78.86(7) 3_666 . ?
O2 Y1 N2 75.02(7) 3_666 . ?
O2 Y1 N12 124.81(8) 3_666 . ?
O2 Y1 N4 144.96(7) 3_666 . ?
O2 Y1 N10 70.27(7) 3_666 . ?
O1 Y1 O2 68.05(6) . 3_666 ?
O1 Y1 N8 144.05(7) . . ?
O1 Y1 N6 138.31(7) . . ?
O1 Y1 N2 75.83(8) . . ?
O1 Y1 N12 71.66(7) . . ?
O1 Y1 N4 109.84(7) . . ?
O1 Y1 N10 93.72(8) . . ?
N8 Y1 N2 133.97(8) . . ?
N8 Y1 N12 73.05(7) . . ?
N8 Y1 N4 72.60(8) . . ?
N8 Y1 N10 71.47(8) . . ?
N6 Y1 N8 77.30(7) . . ?
N6 Y1 N2 71.55(7) . . ?
N6 Y1 N12 150.01(7) . . ?
N6 Y1 N4 83.18(8) . . ?
N6 Y1 N10 98.39(8) . . ?
N12 Y1 N2 128.33(8) . . ?
N12 Y1 N4 83.80(8) . . ?
N12 Y1 N10 76.51(8) . . ?
N4 Y1 N2 70.81(8) . . ?
N4 Y1 N10 142.69(7) . . ?
N10 Y1 N2 145.15(8) . . ?
C21 O2 Y1 120.25(17) . 3_666 ?
C19 O1 Y1 119.98(16) . . ?
N8 N7 B2 122.0(2) . . ?
C10 N7 N8 109.8(2) . . ?
C10 N7 B2 128.1(2) . . ?
N7 N8 Y1 124.44(16) . . ?
C12 N8 Y1 128.22(19) . . ?
C12 N8 N7 107.3(2) . . ?
N6 N5 B1 122.5(2) . . ?
C7 N5 N6 109.5(2) . . ?
C7 N5 B1 127.8(2) . . ?
N4 N3 B1 122.6(2) . . ?
C4 N3 N4 108.9(2) . . ?
C4 N3 B1 128.3(3) . . ?
N5 N6 Y1 121.44(16) . . ?
C9 N6 Y1 129.16(19) . . ?
C9 N6 N5 107.0(2) . . ?
N2 N1 B1 120.2(2) . . ?
C1 N1 N2 111.8(2) . . ?
C1 N1 B1 128.0(3) . . ?
N1 N2 Y1 121.79(15) . . ?
C3 N2 Y1 132.8(2) . . ?
C3 N2 N1 104.1(2) . . ?
N11 N12 Y1 125.87(17) . . ?
C18 N12 Y1 129.2(2) . . ?
C18 N12 N11 105.0(2) . . ?
N3 N4 Y1 121.03(16) . . ?
C6 N4 Y1 130.8(2) . . ?
C6 N4 N3 106.4(2) . . ?
N10 N9 B2 122.5(2) . . ?
C13 N9 N10 109.6(2) . . ?
C13 N9 B2 127.3(3) . . ?
N9 N10 Y1 122.35(18) . . ?
C15 N10 Y1 132.1(2) . . ?
C15 N10 N9 105.6(2) . . ?
N12 N11 B2 120.9(2) . . ?
C16 N11 N12 111.3(2) . . ?
C16 N11 B2 127.8(2) . . ?
N6 C9 H9 125.2 . . ?
N6 C9 C8 109.6(3) . . ?
C8 C9 H9 125.2 . . ?
N5 C7 H7 125.9 . . ?
N5 C7 C8 108.3(2) . . ?
C8 C7 H7 125.9 . . ?
C9 C8 H8 127.2 . . ?
C7 C8 C9 105.6(2) . . ?
C7 C8 H8 127.2 . . ?
N8 C12 H12 125.6 . . ?
N8 C12 C11 108.9(3) . . ?
C11 C12 H12 125.6 . . ?
O2 C21 C20 124.2(2) . . ?
O2 C21 C19 114.0(2) . 3_666 ?
C20 C21 C19 121.7(2) . 3_666 ?
N7 C10 H10 126.2 . . ?
N7 C10 C11 107.5(3) . . ?
C11 C10 H10 126.2 . . ?
C21 C20 Cl1 120.93(18) . . ?
C19 C20 Cl1 119.1(2) . . ?
C19 C20 C21 120.0(2) . . ?
O1 C19 C21 117.3(2) . 3_666 ?
O1 C19 C20 124.5(2) . . ?
C20 C19 C21 118.2(2) . 3_666 ?
N4 C6 H6 124.5 . . ?
N4 C6 C5 110.9(3) . . ?
C5 C6 H6 124.5 . . ?
C12 C11 C10 106.4(2) . . ?
C12 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
N2 C3 H3 124.2 . . ?
N2 C3 C2 111.6(3) . . ?
C2 C3 H3 124.2 . . ?
C6 C5 H5 127.8 . . ?
C4 C5 C6 104.3(3) . . ?
C4 C5 H5 127.8 . . ?
N9 C13 H13 125.4 . . ?
N9 C13 C14 109.1(3) . . ?
C14 C13 H13 125.4 . . ?
N1 C1 H1 126.3 . . ?
N1 C1 C2 107.4(3) . . ?
C2 C1 H1 126.3 . . ?
N12 C18 H18 124.3 . . ?
N12 C18 C17 111.4(3) . . ?
C17 C18 H18 124.3 . . ?
C3 C2 H2 127.5 . . ?
C1 C2 C3 105.1(3) . . ?
C1 C2 H2 127.5 . . ?
N3 C4 C5 109.5(3) . . ?
N3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
N10 C15 H15 124.5 . . ?
N10 C15 C14 111.0(3) . . ?
C14 C15 H15 124.5 . . ?
C18 C17 H17 127.7 . . ?
C16 C17 C18 104.6(3) . . ?
C16 C17 H17 127.7 . . ?
C13 C14 C15 104.7(3) . . ?
C13 C14 H14 127.7 . . ?
C15 C14 H14 127.7 . . ?
N11 C16 C17 107.7(3) . . ?
N11 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
N5 B1 N3 111.3(2) . . ?
N5 B1 H1A 109.6 . . ?
N3 B1 H1A 109.6 . . ?
N1 B1 N5 106.6(2) . . ?
N1 B1 N3 110.1(2) . . ?
N1 B1 H1A 109.6 . . ?
N7 B2 N9 107.4(2) . . ?
N7 B2 H2A 110.0 . . ?
N9 B2 H2A 110.0 . . ?
N11 B2 N7 107.6(3) . . ?
N11 B2 N9 111.6(2) . . ?
N11 B2 H2A 110.0 . . ?
Cl3 C22 Cl2 116.0(3) . . ?
Cl3 C22 H22A 108.3 . . ?
Cl3 C22 H22B 108.3 . . ?
Cl2 C22 H22A 108.3 . . ?
Cl2 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_1-y-2ch2cl2         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.932 Note  
RESPONSE: Crystals suffer radiation damage, preventing a collection to higher 
completeness.
;
_vrf_PLAT911_1-y-2ch2cl2         
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600        333 Report
RESPONSE: Crystals suffer radiation damage, preventing a collection to higher 
completeness.
;
_vrf_PLAT975_1-y-2ch2cl2         
;
PROBLEM: Check Calcd Residual Density  0.69A From      N2       0.45 eA-3  
RESPONSE: Atom was correctly assigned, no hydrogen atom nearby.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2-y
_database_code_depnum_ccdc_archive 'CCDC 1566109'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 B4 N24 O4 Y2'
_chemical_formula_sum            'C42 H42 B4 N24 O4 Y2'
_chemical_formula_weight         1168.05
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.590(2)
_cell_length_b                   18.380(4)
_cell_length_c                   12.150(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.12(3)
_cell_angle_gamma                90
_cell_volume                     2510.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.036
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
XDS was used for absorption correction. 
No further details are reported by XDS.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "not measured'"
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71257
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.870
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4914
_reflns_number_total             7549
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+3.2829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.44984(3) 0.66287(2) 0.73476(3) 0.02187(10) Uani 1 1 d . . . . .
O1 O 0.4116(2) 0.62818(15) 0.5463(2) 0.0271(6) Uani 1 1 d . . . . .
O2 O 0.4617(2) 0.44927(15) 0.2863(2) 0.0260(6) Uani 1 1 d . . . . .
N1 N 0.2228(3) 0.55978(17) 0.7945(3) 0.0279(7) Uani 1 1 d . . . . .
N2 N 0.2873(3) 0.56670(18) 0.7151(3) 0.0271(7) Uani 1 1 d . . . . .
N3 N 0.3745(3) 0.59852(17) 0.9684(3) 0.0264(7) Uani 1 1 d . . . . .
N4 N 0.4690(3) 0.61178(17) 0.9233(3) 0.0261(7) Uani 1 1 d . . . . .
N5 N 0.2212(3) 0.68804(18) 0.8623(3) 0.0269(7) Uani 1 1 d . . . . .
N6 N 0.2779(3) 0.72038(17) 0.7873(3) 0.0251(6) Uani 1 1 d . . . . .
N7 N 0.5998(3) 0.81888(17) 0.8466(3) 0.0256(7) Uani 1 1 d . . . . .
N8 N 0.5369(3) 0.76130(18) 0.8727(3) 0.0264(7) Uani 1 1 d . . . . .
N9 N 0.5139(3) 0.82879(17) 0.6363(3) 0.0267(7) Uani 1 1 d . . . . .
N10 N 0.4316(3) 0.77453(18) 0.6183(3) 0.0268(7) Uani 1 1 d . . . . .
N11 N 0.7012(3) 0.75718(19) 0.7124(3) 0.0295(7) Uani 1 1 d . . . . .
N12 N 0.6557(3) 0.68836(19) 0.7110(3) 0.0291(7) Uani 1 1 d . . . . .
C1 C 0.1452(4) 0.5040(2) 0.7670(4) 0.0371(10) Uani 1 1 d . . . . .
H1 H 0.090426 0.488781 0.809150 0.045 Uiso 1 1 calc R . . . .
C2 C 0.1584(4) 0.4732(2) 0.6687(4) 0.0370(10) Uani 1 1 d . . . . .
H2 H 0.115573 0.433211 0.628821 0.044 Uiso 1 1 calc R . . . .
C3 C 0.2473(4) 0.5128(2) 0.6401(3) 0.0287(8) Uani 1 1 d . . . . .
H3 H 0.277158 0.503335 0.575303 0.034 Uiso 1 1 calc R . . . .
C4 C 0.4141(4) 0.5734(2) 1.0754(3) 0.0330(9) Uani 1 1 d . . . . .
H4 H 0.365364 0.559811 1.124533 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5357(4) 0.5707(2) 1.1016(3) 0.0325(9) Uani 1 1 d . . . . .
H5 H 0.587411 0.555390 1.170987 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5671(4) 0.5951(2) 1.0048(3) 0.0296(8) Uani 1 1 d . . . . .
H6 H 0.646392 0.599477 0.997130 0.036 Uiso 1 1 calc R . . . .
C7 C 0.1462(4) 0.7359(2) 0.8917(4) 0.0329(9) Uani 1 1 d . . . . .
H7 H 0.097508 0.726814 0.942768 0.039 Uiso 1 1 calc R . . . .
C8 C 0.1520(4) 0.8010(2) 0.8350(4) 0.0344(9) Uani 1 1 d . . . . .
H8 H 0.108548 0.844497 0.838311 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2354(4) 0.7882(2) 0.7725(3) 0.0296(8) Uani 1 1 d . . . . .
H9 H 0.259405 0.823285 0.725178 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6250(4) 0.8661(2) 0.9330(3) 0.0297(8) Uani 1 1 d . . . . .
H10 H 0.667380 0.910507 0.934729 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5785(4) 0.8390(2) 1.0191(3) 0.0309(8) Uani 1 1 d . . . . .
H11 H 0.582942 0.860224 1.091305 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5244(4) 0.7747(2) 0.9775(3) 0.0287(8) Uani 1 1 d . . . . .
H12 H 0.483520 0.743790 1.017920 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4801(4) 0.8807(2) 0.5564(3) 0.0310(8) Uani 1 1 d . . . . .
H13 H 0.522016 0.924515 0.551247 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3756(4) 0.8599(2) 0.4844(3) 0.0340(9) Uani 1 1 d . . . . .
H14 H 0.331149 0.885420 0.419901 0.041 Uiso 1 1 calc R . . . .
C15 C 0.3479(4) 0.7928(2) 0.5260(3) 0.0309(8) Uani 1 1 d . . . . .
H15 H 0.279639 0.764474 0.493258 0.037 Uiso 1 1 calc R . . . .
C16 C 0.8111(4) 0.7546(3) 0.6955(4) 0.0381(10) Uani 1 1 d . . . . .
H16 H 0.860777 0.795427 0.693237 0.046 Uiso 1 1 calc R . . . .
C17 C 0.8401(4) 0.6837(3) 0.6821(4) 0.0442(11) Uani 1 1 d . . . . .
H17 H 0.912549 0.665539 0.669354 0.053 Uiso 1 1 calc R . . . .
C18 C 0.7406(4) 0.6435(3) 0.6910(4) 0.0366(10) Uani 1 1 d . . . . .
H18 H 0.733612 0.592144 0.683968 0.044 Uiso 1 1 calc R . . . .
C19 C 0.4515(3) 0.5689(2) 0.5176(3) 0.0241(7) Uani 1 1 d . . . . .
C20 C 0.4306(4) 0.5438(2) 0.4060(3) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.385324 0.572270 0.345355 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4763(3) 0.4770(2) 0.3843(3) 0.0250(7) Uani 1 1 d . . . . .
B1 B 0.2455(4) 0.6087(2) 0.8997(4) 0.0278(9) Uani 1 1 d . . . . .
H1A H 0.190354 0.594316 0.947605 0.033 Uiso 1 1 calc R . . . .
B2 B 0.6296(4) 0.8246(2) 0.7308(4) 0.0289(9) Uani 1 1 d . . . . .
H2A H 0.678082 0.869366 0.728839 0.035 Uiso 1 1 calc R . . . .


_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
Y1 O1 2.313(3) . ?
Y1 O2 2.344(3) 3_666 ?
Y1 N2 2.552(3) . ?
Y1 N4 2.435(3) . ?
Y1 N6 2.473(3) . ?
Y1 N8 2.505(3) . ?
Y1 N10 2.472(3) . ?
Y1 N12 2.516(3) . ?
O1 C19 1.264(4) . ?
O2 C21 1.267(4) . ?
N1 N2 1.362(5) . ?
N1 C1 1.351(5) . ?
N1 B1 1.532(6) . ?
N2 C3 1.350(5) . ?
N3 N4 1.361(5) . ?
N3 C4 1.349(5) . ?
N3 B1 1.536(6) . ?
N4 C6 1.348(5) . ?
N5 N6 1.381(4) . ?
N5 C7 1.346(5) . ?
N5 B1 1.533(5) . ?
N6 C9 1.336(5) . ?
N7 N8 1.366(4) . ?
N7 C10 1.338(5) . ?
N7 B2 1.531(5) . ?
N8 C12 1.339(5) . ?
N9 N10 1.360(4) . ?
N9 C13 1.349(5) . ?
N9 B2 1.540(6) . ?
N10 C15 1.335(5) . ?
N11 N12 1.369(5) . ?
N11 C16 1.340(5) . ?
N11 B2 1.538(6) . ?
N12 C18 1.351(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.364(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.368(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.390(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.365(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.366(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(5) . ?
C19 C21 1.532(5) 3_666 ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?

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 Y1 O2 68.45(9) . 3_666 ?
O1 Y1 N2 75.99(10) . . ?
O1 Y1 N4 140.93(10) . . ?
O1 Y1 N6 113.67(10) . . ?
O1 Y1 N8 144.10(10) . . ?
O1 Y1 N10 72.14(10) . . ?
O1 Y1 N12 84.01(11) . . ?
O2 Y1 N2 73.33(10) 3_666 . ?
O2 Y1 N4 79.72(10) 3_666 . ?
O2 Y1 N6 143.65(10) 3_666 . ?
O2 Y1 N8 126.35(10) 3_666 . ?
O2 Y1 N10 130.26(10) 3_666 . ?
O2 Y1 N12 72.49(11) 3_666 . ?
N4 Y1 N2 73.54(11) . . ?
N4 Y1 N6 79.42(11) . . ?
N4 Y1 N8 73.72(11) . . ?
N4 Y1 N10 146.50(11) . . ?
N4 Y1 N12 107.95(11) . . ?
N6 Y1 N2 72.37(11) . . ?
N6 Y1 N8 74.76(11) . . ?
N6 Y1 N12 142.78(11) . . ?
N8 Y1 N2 136.92(10) . . ?
N8 Y1 N12 72.77(11) . . ?
N10 Y1 N2 124.29(11) . . ?
N10 Y1 N6 80.28(11) . . ?
N10 Y1 N8 75.39(11) . . ?
N10 Y1 N12 74.39(11) . . ?
N12 Y1 N2 144.82(11) . . ?
C19 O1 Y1 121.0(2) . . ?
C21 O2 Y1 119.6(2) . 3_666 ?
N2 N1 B1 121.6(3) . . ?
C1 N1 N2 110.1(3) . . ?
C1 N1 B1 128.3(4) . . ?
N1 N2 Y1 121.2(2) . . ?
C3 N2 Y1 134.1(3) . . ?
C3 N2 N1 104.6(3) . . ?
N4 N3 B1 122.1(3) . . ?
C4 N3 N4 109.4(3) . . ?
C4 N3 B1 128.5(4) . . ?
N3 N4 Y1 123.4(2) . . ?
C6 N4 Y1 130.2(3) . . ?
C6 N4 N3 106.3(3) . . ?
N6 N5 B1 121.5(3) . . ?
C7 N5 N6 109.6(3) . . ?
C7 N5 B1 128.9(3) . . ?
N5 N6 Y1 121.9(2) . . ?
C9 N6 Y1 131.1(3) . . ?
C9 N6 N5 105.7(3) . . ?
N8 N7 B2 121.3(3) . . ?
C10 N7 N8 110.3(3) . . ?
C10 N7 B2 128.4(3) . . ?
N7 N8 Y1 123.7(2) . . ?
C12 N8 Y1 130.5(3) . . ?
C12 N8 N7 105.4(3) . . ?
N10 N9 B2 122.1(3) . . ?
C13 N9 N10 109.5(3) . . ?
C13 N9 B2 128.2(3) . . ?
N9 N10 Y1 123.9(2) . . ?
C15 N10 Y1 129.3(3) . . ?
C15 N10 N9 106.7(3) . . ?
N12 N11 B2 121.7(3) . . ?
C16 N11 N12 110.1(4) . . ?
C16 N11 B2 128.2(4) . . ?
N11 N12 Y1 123.0(2) . . ?
C18 N12 Y1 131.3(3) . . ?
C18 N12 N11 105.7(3) . . ?
N1 C1 H1 125.6 . . ?
N1 C1 C2 108.8(4) . . ?
C2 C1 H1 125.6 . . ?
C1 C2 H2 127.7 . . ?
C1 C2 C3 104.6(4) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 111.9(4) . . ?
N2 C3 H3 124.0 . . ?
C2 C3 H3 124.0 . . ?
N3 C4 H4 125.5 . . ?
N3 C4 C5 109.0(4) . . ?
C5 C4 H4 125.5 . . ?
C4 C5 H5 127.5 . . ?
C4 C5 C6 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
N4 C6 C5 110.4(4) . . ?
N4 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
N5 C7 H7 125.7 . . ?
N5 C7 C8 108.6(4) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 H8 127.8 . . ?
C9 C8 C7 104.4(4) . . ?
C9 C8 H8 127.8 . . ?
N6 C9 C8 111.6(4) . . ?
N6 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
N7 C10 H10 126.0 . . ?
N7 C10 C11 108.0(4) . . ?
C11 C10 H10 126.0 . . ?
C10 C11 H11 127.5 . . ?
C12 C11 C10 105.0(3) . . ?
C12 C11 H11 127.5 . . ?
N8 C12 C11 111.2(4) . . ?
N8 C12 H12 124.4 . . ?
C11 C12 H12 124.4 . . ?
N9 C13 H13 125.7 . . ?
N9 C13 C14 108.6(4) . . ?
C14 C13 H13 125.7 . . ?
C13 C14 H14 127.4 . . ?
C13 C14 C15 105.2(4) . . ?
C15 C14 H14 127.4 . . ?
N10 C15 C14 110.0(4) . . ?
N10 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
N11 C16 H16 125.6 . . ?
N11 C16 C17 108.8(4) . . ?
C17 C16 H16 125.6 . . ?
C16 C17 H17 127.4 . . ?
C16 C17 C18 105.3(4) . . ?
C18 C17 H17 127.4 . . ?
N12 C18 C17 110.1(4) . . ?
N12 C18 H18 124.9 . . ?
C17 C18 H18 124.9 . . ?
O1 C19 C20 124.3(3) . . ?
O1 C19 C21 115.2(3) . 3_666 ?
C20 C19 C21 120.4(3) . 3_666 ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
O2 C21 C19 115.6(3) . 3_666 ?
O2 C21 C20 124.3(3) . . ?
C20 C21 C19 120.0(3) . 3_666 ?
N1 B1 N3 109.2(3) . . ?
N1 B1 N5 109.2(3) . . ?
N1 B1 H1A 109.1 . . ?
N3 B1 H1A 109.1 . . ?
N5 B1 N3 111.2(3) . . ?
N5 B1 H1A 109.1 . . ?
N7 B2 N9 109.8(3) . . ?
N7 B2 N11 109.2(3) . . ?
N7 B2 H2A 109.4 . . ?
N9 B2 H2A 109.4 . . ?
N11 B2 N9 109.5(3) . . ?
N11 B2 H2A 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_2-y                 
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Every attempt was made to achieve a better structure collection,
 however the only crystals obtained were small and poorly diffracting,
 and therefore collected at the synchrotron.
;
_vrf_PLAT369_2-y                 
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C19    -   C21_a  ..       1.53 Ang.  
RESPONSE: Bond has similar observed mean bond length to that of similar bonds
 in -C(=O)-C(=O)- systems.
;
_vrf_PLAT906_2-y                 
;
PROBLEM: Large K value in the Analysis of Variance ......      3.438 Check 
RESPONSE: Due to a slight overestimation of intensities of weak reflections
;
_vrf_PLAT972_2-y                 
;
PROBLEM: Check Calcd Residual Density  0.74A From      Y1      -1.66 eA-3  
RESPONSE: Slight inaccuracy of the absorption correction not affecting the
connectivity nor the integrity of the structure
;
_vrf_PLAT976_2-y                 
;
PROBLEM: Check Calcd Residual Density  0.78A From     N12      -0.47 eA-3  
RESPONSE: Slight inaccuracy of the absorption correction not affecting the
connectivity nor the integrity of the structure
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1-y-2me2co
_database_code_depnum_ccdc_archive 'CCDC 1566108'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 B4 Cl2 N24 O4 Y2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H52 B4 Cl2 N24 O6 Y2'
_chemical_formula_weight         1353.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         Y2Cl2N24H4O4C42B4
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2804(4)
_cell_length_b                   15.0832(3)
_cell_length_c                   14.6373(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.072(3)
_cell_angle_gamma                90
_cell_volume                     2997.25(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10029
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      76.8330
_cell_measurement_theta_min      4.2970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light purple'
_exptl_crystal_colour_lustre     light
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -8 -1 0.0901
8 4 -3 0.0427
-8 4 6 0.0382
-3 -9 3 0.0987
-5 -1 -5 0.0636
-3 -8 -3 0.0576
-3 -8 -3 0.0614
4 7 4 0.0405
1 10 -1 0.1032
8 0 -7 0.0219
-8 1 7 0.0190

_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.5322 -7.8448 -1.4555 -0.1322 -0.5552 -0.8211
8.3404 4.2650 -2.9125 -0.2132 -0.8882 0.4069
-7.5199 3.6120 6.4903 -0.2643 0.8897 0.3724
-3.1840 -8.8264 3.3881 -0.1221 0.4144 -0.9019
-5.4952 -0.8736 -5.4818 0.9233 0.3829 -0.0300
-3.2185 -7.9836 -3.1649 0.5781 0.2403 -0.7798
-2.9507 -8.3018 -2.8955 0.5349 0.2225 -0.8151
3.8968 6.9685 3.8484 -0.6864 -0.2852 0.6690
0.8700 9.6732 -1.3746 0.0405 -0.1397 0.9894
7.9898 -0.3961 -7.1085 0.2842 -0.9578 -0.0435
-7.9332 1.4905 6.9904 -0.2811 0.9470 0.1555

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.185
_diffrn_reflns_theta_min         3.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00  -1.00   1.00    2.50    --  -40.81 -19.00   0.00  120
  2  ω    -46.00  -2.00   1.00    2.50    --  -40.81  38.00   0.00   44
  3  ω    -49.00  30.00   1.00    2.50    --  -40.81  38.00-180.00   79
  4  ω      2.00  52.00   1.00    2.50    --   40.81 -99.00 -90.00   50
  5  ω     58.00  84.00   1.00    2.50    --   40.81-125.00 150.00   26
  6  ω     23.00  98.00   1.00    2.50    --   40.81-125.00  60.00   75
  7  ω     31.00  89.00   1.00    2.50    --   40.81-125.00 -90.00   58
  8  ω     68.00 125.00   1.00   22.50    --  113.00 -61.00  60.00   57
  9  ω    147.00 173.00   1.00   22.50    --  113.00 111.00  60.00   26
 10  ω    103.00 138.00   1.00   22.50    --  113.00 178.00 -30.00   35
 11  ω    100.00 170.00   1.00   22.50    --  113.00  45.00-150.00   70
 12  ω     36.00  90.00   1.00   22.50    --  113.00 -30.00-180.00   54
 13  ω    136.00 161.00   1.00   22.50    --  113.00 111.00  30.00   25
 14  ω     42.00  67.00   1.00   22.50    --  113.00-111.00  90.00   25
 15  ω     76.00 112.00   1.00   22.50    --  113.00-111.00   0.00   36
 16  ω     45.00  71.00   1.00   22.50    --  113.00-111.00   0.00   26
 17  ω    107.00 133.00   1.00   22.50    --  113.00 111.00  60.00   26
 18  ω     49.00  74.00   1.00   22.50    --  113.00-111.00-120.00   25
 19  ω     87.00 114.00   1.00   22.50    --  113.00-111.00-120.00   27
 20  ω     49.00 141.00   1.00   22.50    --  113.00 -61.00 -30.00   92
 21  ω     57.00  82.00   1.00   22.50    --  113.00 -30.00-150.00   25
 22  ω     29.00  55.00   1.00   22.50    --  113.00 -94.00 120.00   26
 23  ω     74.00 109.00   1.00   22.50    --  113.00 -94.00 120.00   35
 24  ω     67.00  92.00   1.00   22.50    --  113.00 178.00  30.00   25
 25  ω    120.00 175.00   1.00   22.50    --  113.00  45.00-180.00   55
 26  ω     30.00  80.00   1.00   22.50    --  113.00 -94.00 -30.00   50
 27  ω     89.00 177.00   1.00   22.50    --  113.00  61.00 150.00   88
 28  ω    102.00 157.00   1.00   22.50    --  113.00  77.00  60.00   55
 29  ω     62.00 108.00   1.00   22.50    --  113.00 -94.00 -90.00   46
 30  ω     33.00  58.00   1.00   22.50    --  113.00 -94.00  60.00   25
 31  ω     43.00  69.00   1.00   22.50    --  113.00 -94.00   0.00   26
 32  ω     73.00 102.00   1.00   22.50    --  113.00-111.00-150.00   29
 33  ω     91.00 116.00   1.00   22.50    --  113.00-111.00  90.00   25
 34  ω     78.00 107.00   1.00   22.50    --  113.00 -94.00  60.00   29
 35  ω     39.00  74.00   1.00   22.50    --  113.00 -45.00 -30.00   35
 36  ω     61.00  87.00   1.00   22.50    --  113.00 178.00 -30.00   26
 37  ω     54.00  98.00   1.00   22.50    --  113.00 -45.00 120.00   44
 38  ω     78.00 111.00   1.00   22.50    --  113.00-111.00  30.00   33
 39  ω     89.00 175.00   1.00   22.50    --  113.00  61.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0601299000
_diffrn_orient_matrix_UB_12      -0.0056487000
_diffrn_orient_matrix_UB_13      -0.1072506000
_diffrn_orient_matrix_UB_21      -0.0961174000
_diffrn_orient_matrix_UB_22      -0.0019862000
_diffrn_orient_matrix_UB_23      0.0268136000
_diffrn_orient_matrix_UB_31      -0.0052721000
_diffrn_orient_matrix_UB_32      0.1019742000
_diffrn_orient_matrix_UB_33      -0.0054859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5362
_reflns_number_total             6302
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+1.9334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.41339(2) 0.36857(2) 0.22173(2) 0.02003(7) Uani 1 1 d . . . . .
Cl1 Cl 0.44163(5) 0.32876(4) -0.13296(4) 0.03080(13) Uani 1 1 d . . . . .
O1 O 0.42307(13) 0.35984(11) 0.06518(13) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.53659(13) 0.49670(11) -0.16926(12) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.54915(17) 0.24415(14) 0.41698(16) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.46903(16) 0.29768(14) 0.38440(16) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.55523(17) 0.17991(14) 0.26093(17) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.47676(17) 0.22130(14) 0.19693(16) 0.0291(4) Uani 1 1 d . . . . .
N5 N 0.65676(17) 0.31469(15) 0.33306(16) 0.0286(4) Uani 1 1 d . . . . .
N6 N 0.59713(16) 0.38374(15) 0.29096(16) 0.0273(4) Uani 1 1 d . . . . .
N7 N 0.18262(15) 0.46162(13) 0.15323(16) 0.0256(4) Uani 1 1 d . . . . .
N8 N 0.25664(15) 0.44003(13) 0.11663(15) 0.0249(4) Uani 1 1 d . . . . .
N9 N 0.19464(16) 0.32688(14) 0.25678(16) 0.0271(4) Uani 1 1 d . . . . .
N10 N 0.27296(16) 0.28552(14) 0.23971(16) 0.0259(4) Uani 1 1 d . . . . .
N11 N 0.26932(15) 0.47262(13) 0.33001(15) 0.0245(4) Uani 1 1 d . . . . .
N12 N 0.36243(15) 0.47325(13) 0.32272(15) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.5578(2) 0.21528(17) 0.50661(19) 0.0304(5) Uani 1 1 d . . . . .
H1 H 0.606931 0.178016 0.543545 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4818(2) 0.25025(18) 0.53393(19) 0.0328(5) Uani 1 1 d . . . . .
H2 H 0.469002 0.241928 0.591869 0.039 Uiso 1 1 calc R . . . .
C3 C 0.4280(2) 0.30109(17) 0.45544(19) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.371505 0.332987 0.452730 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5700(2) 0.10024(18) 0.2268(2) 0.0369(6) Uani 1 1 d . . . . .
H4 H 0.618660 0.059869 0.257882 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5013(2) 0.08836(19) 0.1383(2) 0.0396(6) Uani 1 1 d . . . . .
H5 H 0.493999 0.039610 0.097809 0.047 Uiso 1 1 calc R . . . .
C6 C 0.4449(2) 0.16540(18) 0.1227(2) 0.0331(5) Uani 1 1 d . . . . .
H6 H 0.392047 0.176565 0.067891 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7516(2) 0.3414(2) 0.3643(2) 0.0345(6) Uani 1 1 d . . . . .
H7 H 0.805407 0.305797 0.394806 0.041 Uiso 1 1 calc R . . . .
C8 C 0.7555(2) 0.4294(2) 0.3435(2) 0.0379(6) Uani 1 1 d . . . . .
H8 H 0.811043 0.465299 0.356996 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6577(2) 0.45351(18) 0.2975(2) 0.0315(5) Uani 1 1 d . . . . .
H9 H 0.637266 0.510063 0.274611 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1165(2) 0.51452(17) 0.0915(2) 0.0315(5) Uani 1 1 d . . . . .
H10 H 0.060060 0.537959 0.101119 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1466(2) 0.52810(18) 0.0117(2) 0.0338(6) Uani 1 1 d . . . . .
H11 H 0.115626 0.561672 -0.042589 0.041 Uiso 1 1 calc R . . . .
C12 C 0.2339(2) 0.48016(17) 0.03070(19) 0.0294(5) Uani 1 1 d . . . . .
H12 H 0.271551 0.476424 -0.010818 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1385(2) 0.26646(19) 0.2838(2) 0.0346(6) Uani 1 1 d . . . . .
H13 H 0.081261 0.278538 0.299025 0.041 Uiso 1 1 calc R . . . .
C14 C 0.1805(2) 0.18376(18) 0.2851(2) 0.0356(6) Uani 1 1 d . . . . .
H14 H 0.158026 0.129919 0.301250 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2635(2) 0.19873(16) 0.25708(19) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.306810 0.154735 0.251063 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2674(2) 0.52112(17) 0.40686(19) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.212371 0.530217 0.426923 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3598(2) 0.55486(17) 0.45066(19) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.379973 0.590446 0.505159 0.037 Uiso 1 1 calc R . . . .
C18 C 0.41628(19) 0.52394(17) 0.39530(19) 0.0279(5) Uani 1 1 d . . . . .
H18 H 0.482689 0.536721 0.407041 0.033 Uiso 1 1 calc R . . . .
C19 C 0.45766(17) 0.42264(15) 0.02901(17) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.47223(18) 0.42184(15) -0.06050(17) 0.0234(4) Uani 1 1 d . . . . .
C21 C 0.51611(17) 0.49381(15) -0.09213(17) 0.0211(4) Uani 1 1 d . . . . .
B1 B 0.6159(2) 0.2252(2) 0.3556(2) 0.0302(6) Uani 1 1 d . . . . .
H1A H 0.670391 0.186596 0.390812 0.036 Uiso 1 1 calc R . . . .
B2 B 0.1824(2) 0.42823(19) 0.2522(2) 0.0273(5) Uani 1 1 d . . . . .
H2A H 0.120136 0.444321 0.262830 0.033 Uiso 1 1 calc R . . . .
O3 O 0.3549(2) 0.1885(2) 0.6828(2) 0.0664(8) Uani 1 1 d . . . . .
C22 C 0.2786(3) 0.2247(3) 0.6337(3) 0.0534(9) Uani 1 1 d . . . . .
C23 C 0.1862(3) 0.1728(3) 0.5924(3) 0.0605(10) Uani 1 1 d . . . . .
H23A H 0.172821 0.167142 0.524237 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.132398 0.202949 0.605296 0.091 Uiso 1 1 calc GR . . . .
H23C H 0.193853 0.114995 0.621171 0.091 Uiso 1 1 calc GR . . . .
C24 C 0.2737(4) 0.3201(3) 0.6136(5) 0.0757(14) Uani 1 1 d . . . . .
H24A H 0.248050 0.350267 0.658453 0.114 Uiso 1 1 calc GR . . . .
H24B H 0.231396 0.330516 0.549403 0.114 Uiso 1 1 calc GR . . . .
H24C H 0.338581 0.341896 0.619927 0.114 Uiso 1 1 calc GR . . . .


_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
Y1 O1 2.3417(17) . ?
Y1 O2 2.3601(16) 3_665 ?
Y1 N2 2.504(2) . ?
Y1 N4 2.467(2) . ?
Y1 N6 2.513(2) . ?
Y1 N8 2.530(2) . ?
Y1 N10 2.447(2) . ?
Y1 N12 2.424(2) . ?
Cl1 C20 1.732(2) . ?
O1 C19 1.258(3) . ?
O2 C21 1.252(3) . ?
N1 N2 1.360(3) . ?
N1 C1 1.351(3) . ?
N1 B1 1.526(4) . ?
N2 C3 1.343(3) . ?
N3 N4 1.368(3) . ?
N3 C4 1.343(4) . ?
N3 B1 1.547(4) . ?
N4 C6 1.339(4) . ?
N5 N6 1.365(3) . ?
N5 C7 1.350(4) . ?
N5 B1 1.546(4) . ?
N6 C9 1.347(4) . ?
N7 N8 1.364(3) . ?
N7 C10 1.347(4) . ?
N7 B2 1.535(4) . ?
N8 C12 1.342(3) . ?
N9 N10 1.370(3) . ?
N9 C13 1.351(3) . ?
N9 B2 1.538(3) . ?
N10 C15 1.348(3) . ?
N11 N12 1.367(3) . ?
N11 C16 1.349(3) . ?
N11 B2 1.551(3) . ?
N12 C18 1.341(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(3) . ?
C19 C21 1.539(3) 3_665 ?
C20 C21 1.402(3) . ?
B1 H1A 0.9800 . ?
B2 H2A 0.9800 . ?
O3 C22 1.232(6) . ?
C22 C23 1.491(5) . ?
C22 C24 1.465(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 67.31(6) . 3_665 ?
O1 Y1 N2 143.98(6) . . ?
O1 Y1 N4 70.72(7) . . ?
O1 Y1 N6 91.64(7) . . ?
O1 Y1 N8 74.85(7) . . ?
O1 Y1 N10 112.06(7) . . ?
O1 Y1 N12 138.89(6) . . ?
O2 Y1 N2 129.67(7) 3_665 . ?
O2 Y1 N4 124.44(7) 3_665 . ?
O2 Y1 N6 70.69(7) 3_665 . ?
O2 Y1 N8 74.65(6) 3_665 . ?
O2 Y1 N10 144.75(6) 3_665 . ?
O2 Y1 N12 79.40(6) 3_665 . ?
N2 Y1 N6 70.84(7) . . ?
N2 Y1 N8 136.04(7) . . ?
N4 Y1 N2 74.50(7) . . ?
N4 Y1 N6 75.91(7) . . ?
N4 Y1 N8 126.14(7) . . ?
N6 Y1 N8 145.34(7) . . ?
N10 Y1 N2 73.02(7) . . ?
N10 Y1 N4 84.56(7) . . ?
N10 Y1 N6 142.31(7) . . ?
N10 Y1 N8 71.55(7) . . ?
N12 Y1 N2 76.40(7) . . ?
N12 Y1 N4 150.37(7) . . ?
N12 Y1 N6 99.69(7) . . ?
N12 Y1 N8 73.56(7) . . ?
N12 Y1 N10 81.76(7) . . ?
C19 O1 Y1 121.29(15) . . ?
C21 O2 Y1 120.16(14) . 3_665 ?
N2 N1 B1 121.1(2) . . ?
C1 N1 N2 110.2(2) . . ?
C1 N1 B1 128.7(2) . . ?
N1 N2 Y1 124.83(16) . . ?
C3 N2 Y1 129.34(17) . . ?
C3 N2 N1 105.8(2) . . ?
N4 N3 B1 121.6(2) . . ?
C4 N3 N4 110.1(2) . . ?
C4 N3 B1 128.3(2) . . ?
N3 N4 Y1 124.74(17) . . ?
C6 N4 Y1 129.67(19) . . ?
C6 N4 N3 105.6(2) . . ?
N6 N5 B1 122.6(2) . . ?
C7 N5 N6 110.2(2) . . ?
C7 N5 B1 126.4(2) . . ?
N5 N6 Y1 122.65(16) . . ?
C9 N6 Y1 131.86(18) . . ?
C9 N6 N5 105.5(2) . . ?
N8 N7 B2 121.4(2) . . ?
C10 N7 N8 110.2(2) . . ?
C10 N7 B2 128.4(2) . . ?
N7 N8 Y1 120.66(15) . . ?
C12 N8 Y1 132.34(18) . . ?
C12 N8 N7 105.6(2) . . ?
N10 N9 B2 122.2(2) . . ?
C13 N9 N10 109.8(2) . . ?
C13 N9 B2 127.9(2) . . ?
N9 N10 Y1 121.96(15) . . ?
C15 N10 Y1 130.61(18) . . ?
C15 N10 N9 105.8(2) . . ?
N12 N11 B2 121.4(2) . . ?
C16 N11 N12 109.5(2) . . ?
C16 N11 B2 128.8(2) . . ?
N11 N12 Y1 121.78(15) . . ?
C18 N12 Y1 130.37(17) . . ?
C18 N12 N11 106.0(2) . . ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.4(2) . . ?
C2 C1 H1 125.8 . . ?
C1 C2 H2 127.6 . . ?
C1 C2 C3 104.7(2) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.8(2) . . ?
N2 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
N3 C4 H4 125.7 . . ?
N3 C4 C5 108.6(3) . . ?
C5 C4 H4 125.7 . . ?
C4 C5 H5 127.6 . . ?
C4 C5 C6 104.7(2) . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 111.0(3) . . ?
N4 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
N5 C7 H7 125.7 . . ?
N5 C7 C8 108.7(3) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 H8 127.6 . . ?
C7 C8 C9 104.9(2) . . ?
C9 C8 H8 127.6 . . ?
N6 C9 C8 110.8(3) . . ?
N6 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
N7 C10 H10 125.7 . . ?
N7 C10 C11 108.5(2) . . ?
C11 C10 H10 125.7 . . ?
C10 C11 H11 127.8 . . ?
C10 C11 C12 104.4(2) . . ?
C12 C11 H11 127.8 . . ?
N8 C12 C11 111.3(3) . . ?
N8 C12 H12 124.3 . . ?
C11 C12 H12 124.3 . . ?
N9 C13 H13 125.7 . . ?
N9 C13 C14 108.6(2) . . ?
C14 C13 H13 125.7 . . ?
C13 C14 H14 127.6 . . ?
C13 C14 C15 104.8(2) . . ?
C15 C14 H14 127.6 . . ?
N10 C15 C14 111.0(2) . . ?
N10 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
N11 C16 H16 125.5 . . ?
N11 C16 C17 109.0(2) . . ?
C17 C16 H16 125.5 . . ?
C16 C17 H17 127.7 . . ?
C16 C17 C18 104.5(2) . . ?
C18 C17 H17 127.7 . . ?
N12 C18 C17 111.1(2) . . ?
N12 C18 H18 124.5 . . ?
C17 C18 H18 124.5 . . ?
O1 C19 C20 125.7(2) . . ?
O1 C19 C21 114.7(2) . 3_665 ?
C20 C19 C21 119.6(2) . 3_665 ?
C19 C20 Cl1 120.10(18) . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 Cl1 118.63(18) . . ?
O2 C21 C19 115.6(2) . 3_665 ?
O2 C21 C20 125.3(2) . . ?
C20 C21 C19 119.1(2) . 3_665 ?
N1 B1 N3 109.3(2) . . ?
N1 B1 N5 108.0(2) . . ?
N1 B1 H1A 109.9 . . ?
N3 B1 H1A 109.9 . . ?
N5 B1 N3 109.7(2) . . ?
N5 B1 H1A 109.9 . . ?
N7 B2 N9 109.5(2) . . ?
N7 B2 N11 108.4(2) . . ?
N7 B2 H2A 109.6 . . ?
N9 B2 N11 110.1(2) . . ?
N9 B2 H2A 109.6 . . ?
N11 B2 H2A 109.6 . . ?
O3 C22 C23 121.0(4) . . ?
O3 C22 C24 122.1(4) . . ?
C24 C22 C23 117.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.724

# start Validation Reply Form
_vrf_PLAT369_1-y-2me2co          
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C19    -   C21_a  ..       1.54 Ang.  
RESPONSE: Bond has similar observed mean bond length to that of
similar bonds in -C(=O)-C(=O)- systems.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_5-y-meoh
_database_code_depnum_ccdc_archive 'CCDC 1566112'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63.34 H90.69 B6 N24 O20 Y4, 10(C H4 O), 2(Cl)'
_chemical_formula_sum            'C73.35 H130.69 B6 Cl2 N24 O30 Y4'
_chemical_formula_weight         2320.24
_chemical_melting_point          ?

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1868(3)
_cell_length_b                   21.4815(4)
_cell_length_c                   19.6434(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.2134(18)
_cell_angle_gamma                90
_cell_volume                     5458.21(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23979
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      77.2420
_cell_measurement_theta_min      3.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense purple'
_exptl_crystal_colour_modifier   intense
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2398
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -6 6 0.1326
3 9 8 0.2004
-1 -1 -12 0.1143
-1 1 13 0.1556
8 1 -1 0.0359
-8 -1 1 0.0359
6 -6 -9 0.2093

_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.6050 -6.4260 5.8643 -0.5349 -0.1594 -0.8297
3.1412 8.6133 7.7887 0.5389 0.1592 -0.8272
-0.7458 -0.7094 -12.2334 -0.2622 0.4836 0.8351
-0.6108 0.5007 12.6518 0.3223 -0.5940 -0.7371
8.4674 1.3703 -1.1870 -0.3411 0.6266 -0.7008
-8.4674 -1.3703 1.1870 0.3411 -0.6266 0.7008
5.8548 -6.4311 -8.7781 -0.8513 0.5211 0.0609

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.592
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -13.00   1.00    1.45    --  -40.81 -57.00 -30.00   30
  2  ω    -50.00  35.00   1.00    1.45    --  -40.81  38.00-150.00   85
  3  ω    -36.00  70.00   1.00    1.45    --   40.81 -77.00-120.00  106
  4  ω     36.00  98.00   1.00    1.45    --   40.81-125.00-180.00   62
  5  ω     54.00  90.00   1.00   12.50    --  113.00 -30.00-150.00   36
  6  ω    103.00 133.00   1.00   12.50    --  113.00  15.00-120.00   30
  7  ω    140.00 173.00   1.00   12.50    --  113.00  15.00-120.00   33
  8  ω    143.00 178.00   1.00   12.50    --  113.00  45.00 -30.00   35
  9  ω    152.00 177.00   1.00   12.50    --  113.00 111.00 -30.00   25
 10  ω    105.00 156.00   1.00   12.50    --  113.00  30.00 120.00   51
 11  ω    110.00 136.00   1.00   12.50    --  113.00 -77.00 150.00   26
 12  ω     88.00 116.00   1.00   12.50    --  113.00-111.00 150.00   28
 13  ω     75.00 142.00   1.00   12.50    --  113.00 -77.00  60.00   67
 14  ω    112.00 138.00   1.00   12.50    --  113.00 -61.00 -30.00   26
 15  ω     96.00 121.00   1.00   12.50    --  113.00 -77.00 -60.00   25
 16  ω     82.00 114.00   1.00   12.50    --  113.00-111.00 -60.00   32
 17  ω     79.00 115.00   1.00   12.50    --  113.00-111.00-120.00   36
 18  ω     89.00 114.00   1.00   12.50    --  113.00-111.00-180.00   25
 19  ω     63.00  97.00   1.00   12.50    --  113.00-111.00 -90.00   34
 20  ω     58.00 112.00   1.00   12.50    --  113.00-111.00   0.00   54
 21  ω     71.00  97.00   1.00   12.50    --  113.00 -45.00  30.00   26
 22  ω     58.00 116.00   1.00   12.50    --  113.00-111.00  60.00   58
 23  ω     56.00  93.00   1.00   12.50    --  113.00 -77.00 150.00   37
 24  ω     48.00  96.00   1.00   12.50    --  113.00 -94.00  60.00   48
 25  ω     52.00  78.00   1.00   12.50    --  113.00 -61.00 -30.00   26
 26  ω     45.00  97.00   1.00   12.50    --  113.00 -45.00 -60.00   52
 27  ω     85.00 155.00   1.00   12.50    --  113.00  30.00 -90.00   70
 28  ω     89.00 176.00   1.00   12.50    --  113.00  77.00 -60.00   87
 29  ω     48.00  74.00   1.00   12.50    --  113.00 -77.00  60.00   26
 30  ω     41.00  91.00   1.00   12.50    --  113.00 -30.00   0.00   50
 31  ω     42.00  68.00   1.00   12.50    --  113.00-111.00-120.00   26
 32  ω     35.00  67.00   1.00   12.50    --  113.00-111.00-180.00   32
 33  ω     39.00 132.00   1.00   12.50    --  113.00 -61.00-120.00   93
 34  ω     36.00  71.00   1.00   12.50    --  113.00 -30.00 -30.00   35
 35  ω     35.00 172.00   1.00   12.50    --  113.00 -15.00-120.00  137
 36  ω     47.00  74.00   1.00   12.50    --  113.00-111.00 150.00   27
 37  ω     36.00  74.00   1.00   12.50    --  113.00 -94.00 150.00   38
 38  ω     43.00  99.00   1.00   12.50    --  113.00 -45.00 150.00   56
 39  ω    -50.00  32.00   1.00    1.45    --  -40.81  38.00 120.00   82
 40  ω   -105.00 -16.00   1.00    1.45    --  -40.81 -57.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0472401000
_diffrn_orient_matrix_UB_12      0.0610054000
_diffrn_orient_matrix_UB_13      0.0207786000
_diffrn_orient_matrix_UB_21      0.0616245000
_diffrn_orient_matrix_UB_22      0.0370946000
_diffrn_orient_matrix_UB_23      -0.0454396000
_diffrn_orient_matrix_UB_31      -0.0904242000
_diffrn_orient_matrix_UB_32      -0.0066666000
_diffrn_orient_matrix_UB_33      -0.0623633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10142
_reflns_number_total             11486
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+8.2208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{O10A, O10B}
3. Restrained distances
 O10A-H10C
 0.85 with sigma of 0.01
 O10B-H10B
 0.82 with sigma of 0.001
 H10A-H10B
 1.34 with sigma of 0.001
 Y2-H10B
 2.85 with sigma of 0.001
 O9-H9
 0.85 with sigma of 0.01
 O15A-C37A
 1.46 with sigma of 0.02
 C37B-O15B
 1.4 with sigma of 0.001
 Y2-H10C
 2.902118 with sigma of 0.02
 C32-H10C
 1.891083 with sigma of 0.02
 C31-H9
 1.872335 with sigma of 0.02
 Y1-H9
 2.858143 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O10A) = Uanis(O10B)
Uanis(C37A) = Uanis(O15B)
Uanis(O15A) = Uanis(C37A)
Uanis(O11) = Uanis(O15B) = Uanis(O15A)
Uanis(O15B) = Uanis(C37B)
Uanis(C33) = Uanis(C37A) = Uanis(C37B)
5. Others
 1*[Sof(Cl1A)]+1*[Sof(Cl1B)]+1*[Sof(Cl1C)]=1 with esd of 0.001
 Sof(O10B)=Sof(H10A)=Sof(H10B)=Sof(O12A)=Sof(H12A)=Sof(C34A)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(O12B)=Sof(H12B)=Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(O10A)=
 Sof(H10C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Sof(O15B)=Sof(H15B)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(O15A)=Sof(H15A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Fixed X: H10A(0.8348)
 Fixed Y: H10A(0.68752)
 Fixed Z: H10A(0.34091)
6.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8),
 C9(H9A), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18)
6.c Idealised Me refined with riding coordinates:
 C37B(H37D,H37E,H37F)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C34A(H34A,H34B,H34C), C33(H33A,H33B,H33C), C37A(H37A,H37B,H37C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C), C34B(H34D,H34E,H34F), C32(H32A,H32B,H32C)
6.e Idealised tetrahedral OH refined as rotating group:
 O12A(H12A), O11(H11A), O15A(H15A), O14(H14A), O13(H13A), O12B(H12B),
 O10A(H10C), O15B(H15B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.65884(2) 0.41141(2) 0.74175(2) 0.02248(10) Uani 1 1 d D . . . .
Y2 Y 0.71902(2) 0.69630(2) 0.44972(2) 0.02221(10) Uani 1 1 d D . . . .
O1 O 0.60088(19) 0.50458(11) 0.69280(12) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.76805(19) 0.45253(12) 0.67010(12) 0.0267(5) Uani 1 1 d . . . . .
O3 O 0.6386(2) 0.66397(12) 0.53771(12) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.79964(19) 0.60912(12) 0.50809(12) 0.0273(5) Uani 1 1 d . . . . .
O5 O 0.49538(19) 0.36669(12) 0.71809(12) 0.0269(5) Uani 1 1 d . . . . .
O6 O 0.57436(18) 0.37655(12) 0.62904(11) 0.0257(5) Uani 1 1 d . . . . .
O8 O 0.44456(19) 0.29223(12) 0.62106(12) 0.0270(5) Uani 1 1 d . . . . .
O7 O 0.38316(19) 0.38813(11) 0.60472(12) 0.0262(5) Uani 1 1 d . . . . .
O9 O 0.7594(2) 0.32699(12) 0.72313(12) 0.0315(5) Uani 1 1 d D . . . .
H9 H 0.758(3) 0.3130(19) 0.6824(8) 0.047 Uiso 1 1 d DR . . . .
N1 N 0.8095(2) 0.44982(14) 0.89703(15) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.8080(2) 0.44762(14) 0.82714(14) 0.0270(6) Uani 1 1 d . . . . .
N3 N 0.6213(3) 0.47154(15) 0.89642(15) 0.0302(6) Uani 1 1 d . . . . .
N4 N 0.5835(2) 0.47200(15) 0.82634(15) 0.0303(6) Uani 1 1 d . . . . .
N5 N 0.6896(3) 0.36275(15) 0.91204(15) 0.0304(6) Uani 1 1 d . . . . .
N6 N 0.6651(3) 0.34192(15) 0.84515(15) 0.0304(6) Uani 1 1 d . . . . .
N7 N 0.9057(3) 0.79878(15) 0.51771(16) 0.0316(6) Uani 1 1 d . . . . .
N8 N 0.8825(2) 0.73715(15) 0.51279(15) 0.0295(6) Uani 1 1 d . . . . .
N9 N 0.7286(3) 0.84199(15) 0.52081(15) 0.0323(6) Uani 1 1 d . . . . .
N10 N 0.6709(3) 0.78882(15) 0.51078(16) 0.0316(6) Uani 1 1 d . . . . .
N11 N 0.7903(3) 0.84246(15) 0.40934(16) 0.0314(6) Uani 1 1 d . . . . .
N12 N 0.7466(2) 0.78914(15) 0.38057(15) 0.0291(6) Uani 1 1 d . . . . .
C11 C 1.0456(3) 0.7489(2) 0.5701(2) 0.0408(9) Uani 1 1 d . . . . .
H11 H 1.113457 0.739791 0.594551 0.049 Uiso 1 1 calc R . . . .
C1 C 0.9031(3) 0.46769(18) 0.93054(19) 0.0328(7) Uani 1 1 d . . . . .
H1 H 0.923018 0.472962 0.979326 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9659(3) 0.4772(2) 0.8831(2) 0.0359(8) Uani 1 1 d . . . . .
H2 H 1.036360 0.489767 0.891985 0.043 Uiso 1 1 calc R . . . .
C3 C 0.9027(3) 0.46437(18) 0.81923(19) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.923977 0.467119 0.775826 0.038 Uiso 1 1 calc R . . . .
C4 C 0.5654(3) 0.5101(2) 0.9282(2) 0.0369(8) Uani 1 1 d . . . . .
H4 H 0.577009 0.517655 0.976775 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4886(4) 0.5368(2) 0.8797(2) 0.0413(9) Uani 1 1 d . . . . .
H5 H 0.437254 0.565666 0.887229 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5033(3) 0.5119(2) 0.8167(2) 0.0365(8) Uani 1 1 d . . . . .
H6 H 0.462107 0.521749 0.772804 0.044 Uiso 1 1 calc R . . . .
C7 C 0.6896(3) 0.3150(2) 0.95654(19) 0.0345(8) Uani 1 1 d . . . . .
H7 H 0.704643 0.317896 1.005733 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6639(3) 0.26107(19) 0.9186(2) 0.0361(8) Uani 1 1 d . . . . .
H8 H 0.657376 0.220177 0.935664 0.043 Uiso 1 1 calc R . . . .
C9 C 0.6498(3) 0.28034(18) 0.8497(2) 0.0335(7) Uani 1 1 d . . . . .
H9A H 0.631703 0.253390 0.810932 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4164(3) 0.3539(2) 0.75699(19) 0.0355(8) Uani 1 1 d . . . . .
H27A H 0.433483 0.315607 0.783839 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.349912 0.348825 0.725084 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.411887 0.388629 0.788645 0.053 Uiso 1 1 calc GR . . . .
C10 C 1.0033(3) 0.8064(2) 0.5520(2) 0.0396(9) Uani 1 1 d . . . . .
H10 H 1.037600 0.845141 0.562118 0.047 Uiso 1 1 calc R . . . .
C12 C 0.9673(3) 0.7071(2) 0.5448(2) 0.0337(7) Uani 1 1 d . . . . .
H12 H 0.972984 0.663192 0.549625 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6804(4) 0.88469(19) 0.55314(19) 0.0394(9) Uani 1 1 d . . . . .
H13 H 0.705460 0.925304 0.566141 0.047 Uiso 1 1 calc R . . . .
C14 C 0.5888(4) 0.8599(2) 0.5643(2) 0.0410(9) Uani 1 1 d . . . . .
H14 H 0.538171 0.879304 0.585536 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5871(3) 0.79974(19) 0.5374(2) 0.0359(8) Uani 1 1 d . . . . .
H15 H 0.533379 0.770425 0.538039 0.043 Uiso 1 1 calc R . . . .
C16 C 0.7790(4) 0.88770(19) 0.3614(2) 0.0407(9) Uani 1 1 d . . . . .
H16 H 0.802924 0.929301 0.369133 0.049 Uiso 1 1 calc R . . . .
C17 C 0.7271(4) 0.8640(2) 0.2994(2) 0.0420(9) Uani 1 1 d . . . . .
H17 H 0.708143 0.885075 0.256285 0.050 Uiso 1 1 calc R . . . .
C18 C 0.7088(3) 0.80265(19) 0.3139(2) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.673894 0.773735 0.280832 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6445(3) 0.53297(15) 0.64958(16) 0.0236(6) Uani 1 1 d . . . . .
C20 C 0.7425(3) 0.50139(16) 0.63580(16) 0.0241(6) Uani 1 1 d . . . . .
C21 C 0.6079(3) 0.58881(16) 0.61767(17) 0.0253(6) Uani 1 1 d . . . . .
C22 C 0.7972(3) 0.52650(16) 0.58744(17) 0.0270(6) Uani 1 1 d . . . . .
C23 C 0.6631(3) 0.61404(16) 0.57017(16) 0.0241(6) Uani 1 1 d . . . . .
C24 C 0.7593(3) 0.58165(16) 0.55359(16) 0.0237(6) Uani 1 1 d . . . . .
C25 C 0.5150(3) 0.62110(19) 0.6348(2) 0.0345(8) Uani 1 1 d . . . . .
H25A H 0.452582 0.606722 0.603196 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.522273 0.666177 0.629727 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.509586 0.611487 0.682756 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.8926(3) 0.4956(2) 0.5726(2) 0.0401(9) Uani 1 1 d . . . . .
H26A H 0.950804 0.503736 0.610856 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.908291 0.512234 0.529364 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.880966 0.450604 0.567881 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.5894(3) 0.3797(2) 0.55905(18) 0.0355(8) Uani 1 1 d . . . . .
H28A H 0.558831 0.418237 0.537510 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.556017 0.343854 0.533002 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.663546 0.379147 0.558609 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.3763(3) 0.45437(18) 0.6096(2) 0.0395(9) Uani 1 1 d . . . . .
H29A H 0.433559 0.473617 0.592052 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.380280 0.466308 0.658188 0.059 Uiso 1 1 calc GR . . . .
H29C H 0.310446 0.468583 0.581868 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.5162(3) 0.2417(2) 0.6412(2) 0.0404(9) Uani 1 1 d . . . . .
H30A H 0.482484 0.202169 0.625660 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.538088 0.241282 0.691801 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.576771 0.247439 0.619760 0.061 Uiso 1 1 calc GR . . . .
C31 C 0.8516(4) 0.3044(3) 0.7664(3) 0.0524(12) Uani 1 1 d D . . . .
H31A H 0.850928 0.258826 0.766367 0.079 Uiso 1 1 calc GR . . . .
H31B H 0.855376 0.319698 0.813825 0.079 Uiso 1 1 calc GR . . . .
H31C H 0.911757 0.319313 0.748668 0.079 Uiso 1 1 calc GR . . . .
B1 B 0.7145(3) 0.4314(2) 0.92879(19) 0.0315(8) Uani 1 1 d . . . . .
H1A H 0.730673 0.437663 0.980210 0.038 Uiso 1 1 calc R . . . .
B2 B 0.8254(3) 0.8497(2) 0.4888(2) 0.0325(8) Uani 1 1 d . . . . .
H2A H 0.856126 0.891896 0.499915 0.039 Uiso 1 1 calc R . . . .
B3 B 0.4746(3) 0.35601(18) 0.64247(18) 0.0248(7) Uani 1 1 d . . . . .
O10B O 0.8200(2) 0.66288(13) 0.36938(13) 0.0319(5) Uani 0.328(8) 1 d D . P A 2
H10A H 0.834800 0.687520 0.340910 0.048 Uiso 0.328(8) 1 d DR . P A 2
H10B H 0.8082(7) 0.62858(8) 0.3513(4) 0.048 Uiso 0.328(8) 1 d DR . P A 2
O12A O 0.8250(18) 0.5483(7) 0.3079(11) 0.097(7) Uani 0.328(8) 1 d . . P A 2
H12A H 0.859510 0.520593 0.332292 0.146 Uiso 0.328(8) 1 calc GR . P A 2
C34A C 0.854(3) 0.5513(14) 0.2435(17) 0.120(14) Uani 0.328(8) 1 d . . P A 2
H34A H 0.793750 0.560052 0.207348 0.181 Uiso 0.328(8) 1 calc GR . P A 2
H34B H 0.884827 0.511409 0.233755 0.181 Uiso 0.328(8) 1 calc GR . P A 2
H34C H 0.905623 0.584506 0.244204 0.181 Uiso 0.328(8) 1 calc GR . P A 2
Cl1B Cl 0.7853(15) 0.3659(11) 0.1529(7) 0.122(5) Uani 0.35(2) 1 d . . P B 4
O11 O 0.7727(4) 0.2752(3) 0.6056(3) 0.0882(11) Uani 1 1 d . . . . .
H11A H 0.774693 0.239826 0.624073 0.132 Uiso 1 1 calc GR . . . .
C33 C 0.8677(6) 0.2872(5) 0.5848(4) 0.0882(11) Uani 1 1 d . . . . .
H33A H 0.862796 0.326413 0.559004 0.132 Uiso 1 1 calc GR . . . .
H33B H 0.883037 0.253158 0.555164 0.132 Uiso 1 1 calc GR . . . .
H33C H 0.922972 0.290184 0.625998 0.132 Uiso 1 1 calc GR . . . .
O15A O 0.2174(8) 0.5980(6) 0.6402(5) 0.0882(11) Uani 0.576(9) 1 d D . P C 1
H15A H 0.255814 0.609210 0.612994 0.132 Uiso 0.576(9) 1 calc GR . P C 1
C37A C 0.2783(11) 0.5719(8) 0.7005(6) 0.0882(11) Uani 0.576(9) 1 d D . P C 1
H37A H 0.351700 0.578009 0.699573 0.132 Uiso 0.576(9) 1 calc GR . P C 1
H37B H 0.263744 0.527211 0.702113 0.132 Uiso 0.576(9) 1 calc GR . P C 1
H37C H 0.261875 0.592201 0.741676 0.132 Uiso 0.576(9) 1 calc GR . P C 1
O14 O 1.0024(4) 0.8272(2) 0.2658(4) 0.0878(17) Uani 1 1 d . . . . .
H14A H 1.065652 0.832813 0.281414 0.132 Uiso 1 1 calc GR . . . .
C36 C 0.9615(6) 0.8791(3) 0.2273(5) 0.079(2) Uani 1 1 d . . . . .
H36A H 1.004994 0.889594 0.193815 0.119 Uiso 1 1 calc GR . . . .
H36B H 0.959526 0.914414 0.258619 0.119 Uiso 1 1 calc GR . . . .
H36C H 0.891249 0.869717 0.202518 0.119 Uiso 1 1 calc GR . . . .
O13 O 0.8906(3) 0.72145(17) 0.26744(18) 0.0501(8) Uani 1 1 d . . . . .
H13A H 0.924880 0.754622 0.273476 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.8404(6) 0.7170(4) 0.1973(3) 0.0720(18) Uani 1 1 d . . . . .
H35A H 0.892167 0.713977 0.167834 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.797610 0.754033 0.184497 0.108 Uiso 1 1 calc GR . . . .
H35C H 0.796502 0.679785 0.190993 0.108 Uiso 1 1 calc GR . . . .
O12B O 0.7928(4) 0.4922(2) 0.1254(3) 0.0512(14) Uani 0.672(8) 1 d . . P A 1
H12B H 0.786329 0.453311 0.126318 0.077 Uiso 0.672(8) 1 calc GR . P A 1
C34B C 0.8036(7) 0.5160(4) 0.1932(5) 0.060(2) Uani 0.672(8) 1 d . . P A 1
H34D H 0.835630 0.557279 0.195347 0.090 Uiso 0.672(8) 1 calc GR . P A 1
H34E H 0.847306 0.487980 0.225767 0.090 Uiso 0.672(8) 1 calc GR . P A 1
H34F H 0.735331 0.519256 0.205625 0.090 Uiso 0.672(8) 1 calc GR . P A 1
O10A O 0.8200(2) 0.66288(13) 0.36938(13) 0.0319(5) Uani 0.672(8) 1 d D . P A 1
H10C H 0.781722 0.671132 0.331058 0.048 Uiso 0.672(8) 1 calc DGR . P A 1
C32 C 0.8712(6) 0.6046(3) 0.3645(4) 0.0520(19) Uani 0.672(8) 1 d D . P A 1
H32A H 0.905885 0.591339 0.410942 0.078 Uiso 0.672(8) 1 calc GR . P A 1
H32B H 0.922412 0.609562 0.334858 0.078 Uiso 0.672(8) 1 calc GR . P A 1
H32C H 0.820180 0.573218 0.344440 0.078 Uiso 0.672(8) 1 calc GR . P A 1
Cl1A Cl 0.7636(4) 0.35329(16) 0.1614(4) 0.0645(15) Uani 0.51(2) 1 d . . P D 1
Cl1C Cl 0.2259(11) 0.6799(6) 0.7442(7) 0.080(4) Uani 0.139(6) 1 d . . P E 3
O15B O 0.3214(9) 0.6216(8) 0.7182(6) 0.0882(11) Uani 0.424(9) 1 d D . P C -1
H15B H 0.310363 0.645063 0.750192 0.132 Uiso 0.424(9) 1 calc GR . P C -1
C37B C 0.2301(11) 0.6144(12) 0.6689(9) 0.0882(11) Uani 0.424(9) 1 d D . P C -1
H37D H 0.228510 0.645028 0.631714 0.132 Uiso 0.424(9) 1 calc R . P C -1
H37E H 0.170471 0.620744 0.691006 0.132 Uiso 0.424(9) 1 calc R . P C -1
H37F H 0.227554 0.572309 0.649277 0.132 Uiso 0.424(9) 1 calc R . P C -1


_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
Y1 O1 2.287(2) . ?
Y1 O2 2.371(2) . ?
Y1 O5 2.323(2) . ?
Y1 O6 2.397(2) . ?
Y1 O9 2.317(3) . ?
Y1 N2 2.451(3) . ?
Y1 N4 2.467(3) . ?
Y1 N6 2.509(3) . ?
Y2 O3 2.304(2) . ?
Y2 O4 2.341(2) . ?
Y2 O8 2.341(2) 3_666 ?
Y2 O7 2.385(2) 3_666 ?
Y2 N8 2.431(3) . ?
Y2 N10 2.467(3) . ?
Y2 N12 2.479(3) . ?
Y2 B3 3.043(4) 3_666 ?
Y2 O10B 2.366(3) . ?
Y2 O10A 2.366(3) . ?
O1 C19 1.270(4) . ?
O2 C20 1.257(4) . ?
O3 C23 1.258(4) . ?
O4 C24 1.271(4) . ?
O5 C27 1.433(4) . ?
O5 B3 1.475(4) . ?
O6 C28 1.428(4) . ?
O6 B3 1.459(4) . ?
O8 C30 1.442(5) . ?
O8 B3 1.465(4) . ?
O7 C29 1.430(4) . ?
O7 B3 1.460(4) . ?
O9 H9 0.852(9) . ?
O9 C31 1.425(5) . ?
N1 N2 1.370(4) . ?
N1 C1 1.337(5) . ?
N1 B1 1.556(5) . ?
N2 C3 1.336(5) . ?
N3 N4 1.370(4) . ?
N3 C4 1.341(5) . ?
N3 B1 1.533(5) . ?
N4 C6 1.345(5) . ?
N5 N6 1.366(4) . ?
N5 C7 1.348(5) . ?
N5 B1 1.533(5) . ?
N6 C9 1.344(5) . ?
N7 N8 1.358(5) . ?
N7 C10 1.342(5) . ?
N7 B2 1.551(5) . ?
N8 C12 1.337(5) . ?
N9 N10 1.365(5) . ?
N9 C13 1.343(5) . ?
N9 B2 1.539(6) . ?
N10 C15 1.332(5) . ?
N11 N12 1.355(5) . ?
N11 C16 1.341(5) . ?
N11 B2 1.547(5) . ?
N12 C18 1.340(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.372(7) . ?
C11 C12 1.385(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.384(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(5) . ?
C9 H9A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.377(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.530(5) . ?
C19 C21 1.395(5) . ?
C20 C22 1.407(5) . ?
C21 C23 1.400(5) . ?
C21 C25 1.502(5) . ?
C22 C24 1.402(5) . ?
C22 C26 1.500(5) . ?
C23 C24 1.536(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
O10B H10A 0.820(3) . ?
O10B H10B 0.8199(10) . ?
O12A H12A 0.8400 . ?
O12A C34A 1.40(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O11 H11A 0.8400 . ?
O11 C33 1.414(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O15A H15A 0.8400 . ?
O15A C37A 1.412(14) . ?
O15A C37B 0.656(16) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37A O15B 1.23(2) . ?
C37A C37B 1.21(3) . ?
O14 H14A 0.8400 . ?
O14 C36 1.396(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 H13A 0.8400 . ?
O13 C35 1.410(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O12B H12B 0.8400 . ?
O12B C34B 1.407(10) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
O10A H10C 0.8400 . ?
O10A C32 1.433(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O15B H15B 0.8400 . ?
O15B C37B 1.3998(10) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?

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 Y1 O2 67.44(9) . . ?
O1 Y1 O5 93.24(9) . . ?
O1 Y1 O6 80.08(8) . . ?
O1 Y1 O9 140.66(9) . . ?
O1 Y1 N2 99.68(9) . . ?
O1 Y1 N4 71.09(9) . . ?
O1 Y1 N6 144.77(10) . . ?
O2 Y1 O6 78.17(8) . . ?
O2 Y1 N2 77.79(9) . . ?
O2 Y1 N4 125.02(10) . . ?
O2 Y1 N6 140.70(10) . . ?
O5 Y1 O2 133.03(8) . . ?
O5 Y1 O6 55.90(8) . . ?
O5 Y1 N2 149.14(9) . . ?
O5 Y1 N4 82.73(10) . . ?
O5 Y1 N6 78.41(9) . . ?
O6 Y1 N2 153.96(9) . . ?
O6 Y1 N4 127.69(9) . . ?
O6 Y1 N6 119.88(9) . . ?
O9 Y1 O2 76.45(9) . . ?
O9 Y1 O5 100.49(10) . . ?
O9 Y1 O6 77.71(9) . . ?
O9 Y1 N2 87.05(10) . . ?
O9 Y1 N4 146.84(9) . . ?
O9 Y1 N6 74.48(10) . . ?
N2 Y1 N4 75.30(10) . . ?
N2 Y1 N6 74.88(10) . . ?
N4 Y1 N6 73.91(11) . . ?
O3 Y2 O4 67.84(9) . . ?
O3 Y2 O8 88.39(9) . 3_666 ?
O3 Y2 O7 78.74(9) . 3_666 ?
O3 Y2 N8 102.62(10) . . ?
O3 Y2 N10 71.27(10) . . ?
O3 Y2 N12 142.34(10) . . ?
O3 Y2 B3 83.10(9) . 3_666 ?
O3 Y2 O10B 144.09(9) . . ?
O3 Y2 O10A 144.09(9) . . ?
O4 Y2 O8 130.80(9) . 3_666 ?
O4 Y2 O7 76.96(9) . 3_666 ?
O4 Y2 N8 76.46(10) . . ?
O4 Y2 N10 122.80(10) . . ?
O4 Y2 N12 144.19(10) . . ?
O4 Y2 B3 104.16(10) . 3_666 ?
O4 Y2 O10B 79.80(9) . . ?
O4 Y2 O10A 79.80(9) . . ?
O8 Y2 O7 55.86(8) 3_666 3_666 ?
O8 Y2 N8 152.59(10) 3_666 . ?
O8 Y2 N10 84.82(10) 3_666 . ?
O8 Y2 N12 78.83(9) 3_666 . ?
O8 Y2 B3 27.87(10) 3_666 3_666 ?
O8 Y2 O10B 102.07(9) 3_666 . ?
O8 Y2 O10A 102.07(9) 3_666 . ?
O7 Y2 N8 150.51(10) 3_666 . ?
O7 Y2 N10 130.87(10) 3_666 . ?
O7 Y2 N12 119.75(9) 3_666 . ?
O7 Y2 B3 27.99(9) 3_666 3_666 ?
N8 Y2 N10 75.39(11) . . ?
N8 Y2 N12 77.22(10) . . ?
N8 Y2 B3 173.92(10) . 3_666 ?
N10 Y2 N12 72.39(11) . . ?
N10 Y2 B3 108.76(11) . 3_666 ?
N12 Y2 B3 99.58(10) . 3_666 ?
O10B Y2 N8 83.74(10) . . ?
O10B Y2 N10 143.13(10) . . ?
O10B Y2 N12 73.56(10) . . ?
O10B Y2 B3 90.40(10) . 3_666 ?
O10A Y2 O7 79.19(9) . 3_666 ?
O10A Y2 N8 83.74(10) . . ?
O10A Y2 N10 143.13(10) . . ?
O10A Y2 N12 73.56(10) . . ?
O10A Y2 B3 90.40(10) . 3_666 ?
C19 O1 Y1 122.9(2) . . ?
C20 O2 Y1 119.9(2) . . ?
C23 O3 Y2 121.8(2) . . ?
C24 O4 Y2 120.2(2) . . ?
C27 O5 Y1 135.6(2) . . ?
C27 O5 B3 119.7(3) . . ?
B3 O5 Y1 104.44(19) . . ?
C28 O6 Y1 138.4(2) . . ?
C28 O6 B3 119.1(3) . . ?
B3 O6 Y1 101.59(18) . . ?
C30 O8 Y2 136.1(2) . 3_666 ?
C30 O8 B3 119.9(3) . . ?
B3 O8 Y2 103.80(19) . 3_666 ?
C29 O7 Y2 138.5(2) . 3_666 ?
C29 O7 B3 119.5(3) . . ?
B3 O7 Y2 101.95(19) . 3_666 ?
Y1 O9 H9 121.3(15) . . ?
C31 O9 Y1 128.3(3) . . ?
C31 O9 H9 107.2(15) . . ?
N2 N1 B1 122.5(3) . . ?
C1 N1 N2 109.6(3) . . ?
C1 N1 B1 127.9(3) . . ?
N1 N2 Y1 123.3(2) . . ?
C3 N2 Y1 130.5(2) . . ?
C3 N2 N1 106.0(3) . . ?
N4 N3 B1 121.8(3) . . ?
C4 N3 N4 109.7(3) . . ?
C4 N3 B1 128.5(3) . . ?
N3 N4 Y1 123.9(2) . . ?
C6 N4 Y1 130.5(2) . . ?
C6 N4 N3 105.6(3) . . ?
N6 N5 B1 121.5(3) . . ?
C7 N5 N6 110.2(3) . . ?
C7 N5 B1 128.3(3) . . ?
N5 N6 Y1 123.2(2) . . ?
C9 N6 Y1 131.2(2) . . ?
C9 N6 N5 105.6(3) . . ?
N8 N7 B2 122.2(3) . . ?
C10 N7 N8 109.6(3) . . ?
C10 N7 B2 128.2(3) . . ?
N7 N8 Y2 123.6(2) . . ?
C12 N8 Y2 130.0(3) . . ?
C12 N8 N7 106.3(3) . . ?
N10 N9 B2 120.9(3) . . ?
C13 N9 N10 109.8(4) . . ?
C13 N9 B2 128.8(4) . . ?
N9 N10 Y2 123.8(2) . . ?
C15 N10 Y2 130.1(3) . . ?
C15 N10 N9 106.1(3) . . ?
N12 N11 B2 121.7(3) . . ?
C16 N11 N12 109.9(3) . . ?
C16 N11 B2 127.3(3) . . ?
N11 N12 Y2 123.2(2) . . ?
C18 N12 Y2 130.1(3) . . ?
C18 N12 N11 105.8(3) . . ?
C10 C11 H11 127.7 . . ?
C10 C11 C12 104.7(4) . . ?
C12 C11 H11 127.7 . . ?
N1 C1 H1 125.4 . . ?
N1 C1 C2 109.2(3) . . ?
C2 C1 H1 125.4 . . ?
C1 C2 H2 127.9 . . ?
C1 C2 C3 104.2(3) . . ?
C3 C2 H2 127.9 . . ?
N2 C3 C2 111.0(3) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
N3 C4 H4 125.3 . . ?
N3 C4 C5 109.4(3) . . ?
C5 C4 H4 125.3 . . ?
C4 C5 H5 128.0 . . ?
C4 C5 C6 104.1(4) . . ?
C6 C5 H5 128.0 . . ?
N4 C6 C5 111.2(4) . . ?
N4 C6 H6 124.4 . . ?
C5 C6 H6 124.4 . . ?
N5 C7 H7 125.7 . . ?
N5 C7 C8 108.6(3) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 H8 127.9 . . ?
C7 C8 C9 104.3(3) . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 111.4(4) . . ?
N6 C9 H9A 124.3 . . ?
C8 C9 H9A 124.3 . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C10 C11 108.8(4) . . ?
N7 C10 H10 125.6 . . ?
C11 C10 H10 125.6 . . ?
N8 C12 C11 110.7(4) . . ?
N8 C12 H12 124.7 . . ?
C11 C12 H12 124.7 . . ?
N9 C13 H13 125.6 . . ?
N9 C13 C14 108.7(4) . . ?
C14 C13 H13 125.6 . . ?
C13 C14 H14 127.8 . . ?
C13 C14 C15 104.4(4) . . ?
C15 C14 H14 127.8 . . ?
N10 C15 C14 111.0(4) . . ?
N10 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
N11 C16 H16 125.6 . . ?
N11 C16 C17 108.8(4) . . ?
C17 C16 H16 125.6 . . ?
C16 C17 H17 127.8 . . ?
C16 C17 C18 104.4(3) . . ?
C18 C17 H17 127.8 . . ?
N12 C18 C17 111.2(4) . . ?
N12 C18 H18 124.4 . . ?
C17 C18 H18 124.4 . . ?
O1 C19 C20 114.4(3) . . ?
O1 C19 C21 123.4(3) . . ?
C21 C19 C20 122.1(3) . . ?
O2 C20 C19 115.0(3) . . ?
O2 C20 C22 124.3(3) . . ?
C22 C20 C19 120.7(3) . . ?
C19 C21 C23 116.9(3) . . ?
C19 C21 C25 121.5(3) . . ?
C23 C21 C25 121.6(3) . . ?
C20 C22 C26 121.4(3) . . ?
C24 C22 C20 117.5(3) . . ?
C24 C22 C26 121.1(3) . . ?
O3 C23 C21 123.5(3) . . ?
O3 C23 C24 114.9(3) . . ?
C21 C23 C24 121.6(3) . . ?
O4 C24 C22 124.5(3) . . ?
O4 C24 C23 114.5(3) . . ?
C22 C24 C23 121.0(3) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C31 H31A 109.5 . . ?
O9 C31 H31B 109.5 . . ?
O9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 B1 H1A 109.9 . . ?
N3 B1 N1 109.5(3) . . ?
N3 B1 H1A 109.9 . . ?
N5 B1 N1 108.3(3) . . ?
N5 B1 N3 109.3(3) . . ?
N5 B1 H1A 109.9 . . ?
N7 B2 H2A 109.9 . . ?
N9 B2 N7 109.6(3) . . ?
N9 B2 N11 107.0(3) . . ?
N9 B2 H2A 109.9 . . ?
N11 B2 N7 110.4(3) . . ?
N11 B2 H2A 109.9 . . ?
O5 B3 Y2 128.8(2) . 3_666 ?
O6 B3 Y2 133.3(2) . 3_666 ?
O6 B3 O5 97.9(2) . . ?
O6 B3 O8 115.7(3) . . ?
O6 B3 O7 116.7(3) . . ?
O8 B3 Y2 48.33(14) . 3_666 ?
O8 B3 O5 114.9(3) . . ?
O7 B3 Y2 50.05(15) . 3_666 ?
O7 B3 O5 114.3(3) . . ?
O7 B3 O8 98.4(2) . . ?
Y2 O10B H10A 119.9(2) . . ?
Y2 O10B H10B 118.5(3) . . ?
H10A O10B H10B 109.5(3) . . ?
C34A O12A H12A 109.5 . . ?
O12A C34A H34A 109.5 . . ?
O12A C34A H34B 109.5 . . ?
O12A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 O11 H11A 109.5 . . ?
O11 C33 H33A 109.5 . . ?
O11 C33 H33B 109.5 . . ?
O11 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37A O15A H15A 109.5 . . ?
C37B O15A H15A 107.9 . . ?
C37B O15A C37A 59(2) . . ?
O15A C37A H37A 109.5 . . ?
O15A C37A H37B 109.5 . . ?
O15A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O15B C37A O15A 92.8(13) . . ?
O15B C37A H37A 58.9 . . ?
O15B C37A H37B 157.7 . . ?
O15B C37A H37C 62.8 . . ?
C37B C37A O15A 27.7(9) . . ?
C37B C37A H37A 108.0 . . ?
C37B C37A H37B 131.8 . . ?
C37B C37A H37C 84.8 . . ?
C37B C37A O15B 70.0(12) . . ?
C36 O14 H14A 109.5 . . ?
O14 C36 H36A 109.5 . . ?
O14 C36 H36B 109.5 . . ?
O14 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 O13 H13A 109.5 . . ?
O13 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
O13 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34B O12B H12B 109.5 . . ?
O12B C34B H34D 109.5 . . ?
O12B C34B H34E 109.5 . . ?
O12B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
Y2 O10A H10C 102.4 . . ?
C32 O10A Y2 130.0(3) . . ?
C32 O10A H10C 109.5 . . ?
O10A C32 H32A 109.5 . . ?
O10A C32 H32B 109.5 . . ?
O10A C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37A O15B H15B 126.7 . . ?
C37A O15B C37B 54.5(13) . . ?
C37B O15B H15B 109.5 . . ?
O15A C37B C37A 93(3) . . ?
O15A C37B O15B 134(2) . . ?
O15A C37B H37D 75.9 . . ?
O15A C37B H37E 111.2 . . ?
O15A C37B H37F 35.6 . . ?
C37A C37B O15B 55.5(11) . . ?
C37A C37B H37D 145.2 . . ?
C37A C37B H37E 105.3 . . ?
C37A C37B H37F 58.8 . . ?
O15B C37B H37D 109.5 . . ?
O15B C37B H37E 109.5 . . ?
O15B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.756
_oxdiff_exptl_absorpt_empirical_full_min 0.543

# start Validation Reply Form
_vrf_PLAT417_5-y-meoh            
;
PROBLEM: Short Inter D-H..H-D       H9     ..  H11A    ..       2.00 Ang.  
RESPONSE: Those hydrogen atoms are involved in a H-bond network including a Cl 
atom disordered over 3 positions. Those hydrogens are therefore poorly resolved.
;
_vrf_PLAT420_5-y-meoh            
;
PROBLEM: D-H Without Acceptor      >O15A   -- >H15A   ...     Please Check 
RESPONSE: those atoms are on a disordered methanol molecule. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3-ydcm
_database_code_depnum_ccdc_archive 'CCDC 1566110'
_audit_update_record             
;
2017-08-02 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 B4 N24 O4 Y2'
_chemical_formula_sum            'C44 H46 B4 N24 O4 Y2'
_chemical_formula_weight         1196.11
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   49.226(7)
_cell_length_b                   49.226(7)
_cell_length_c                   13.220(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27743(10)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    2714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.089
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.4342
_exptl_absorpt_correction_T_min  0.2940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.6771.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             10944
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            260816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.854
_diffrn_reflns_theta_min         0.827
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11662
_reflns_number_total             19276
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         19276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+15.6478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.36981(2) 0.55716(2) 0.39207(2) 0.02745(7) Uani 1 1 d . . . . .
Y2 Y 0.56331(2) 0.64241(2) 0.52879(2) 0.03269(8) Uani 1 1 d . . . . .
O1 O 0.41890(5) 0.57182(5) 0.33027(16) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.40625(5) 0.57113(5) 0.52281(15) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.52611(5) 0.61974(6) 0.40272(17) 0.0372(5) Uani 1 1 d . . . . .
O4 O 0.51357(5) 0.61673(5) 0.59563(16) 0.0348(5) Uani 1 1 d . . . . .
N1 N 0.33693(6) 0.59341(6) 0.52050(19) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.34489(6) 0.57057(6) 0.52850(19) 0.0335(5) Uani 1 1 d . . . . .
N3 N 0.38434(6) 0.63317(6) 0.42181(19) 0.0306(5) Uani 1 1 d . . . . .
N4 N 0.39926(6) 0.61708(6) 0.39393(19) 0.0300(5) Uani 1 1 d . . . . .
N5 N 0.33376(6) 0.59930(6) 0.33202(19) 0.0306(5) Uani 1 1 d . . . . .
N6 N 0.33862(6) 0.57578(6) 0.29778(19) 0.0305(5) Uani 1 1 d . . . . .
N7 N 0.35325(7) 0.48092(6) 0.3876(2) 0.0386(6) Uani 1 1 d . . . . .
N8 N 0.36913(7) 0.50820(6) 0.4427(2) 0.0366(6) Uani 1 1 d . . . . .
N9 N 0.30494(7) 0.48387(7) 0.3517(2) 0.0382(6) Uani 1 1 d . . . . .
N10 N 0.31378(6) 0.51299(6) 0.3903(2) 0.0352(6) Uani 1 1 d . . . . .
N11 N 0.34549(7) 0.49844(6) 0.2156(2) 0.0373(6) Uani 1 1 d . . . . .
N12 N 0.36335(6) 0.53013(6) 0.2294(2) 0.0331(5) Uani 1 1 d . . . . .
N13 N 0.56295(7) 0.71216(7) 0.4991(2) 0.0388(6) Uani 1 1 d . . . . .
N14 N 0.54408(6) 0.68160(7) 0.5270(2) 0.0370(6) Uani 1 1 d . . . . .
N15 N 0.61567(7) 0.72108(7) 0.5489(2) 0.0418(7) Uani 1 1 d . . . . .
N16 N 0.60511(6) 0.69316(7) 0.5983(2) 0.0392(6) Uani 1 1 d . . . . .
N17 N 0.59692(7) 0.70521(7) 0.3688(2) 0.0430(7) Uani 1 1 d . . . . .
N18 N 0.58742(7) 0.67407(7) 0.3764(2) 0.0404(6) Uani 1 1 d . . . . .
N19 N 0.56865(7) 0.57641(7) 0.5709(2) 0.0449(7) Uani 1 1 d . . . . .
N20 N 0.55261(6) 0.58704(7) 0.5146(2) 0.0417(6) Uani 1 1 d . . . . .
N21 N 0.62109(7) 0.62503(7) 0.5821(2) 0.0422(7) Uani 1 1 d . . . . .
N22 N 0.61459(7) 0.64295(7) 0.5189(2) 0.0402(6) Uani 1 1 d . . . . .
N23 N 0.58221(7) 0.60997(7) 0.7266(2) 0.0418(6) Uani 1 1 d . . . . .
N24 N 0.56827(6) 0.62703(7) 0.7013(2) 0.0383(6) Uani 1 1 d . . . . .
C5 C 0.31793(8) 0.59062(9) 0.5996(2) 0.0377(7) Uani 1 1 d . . . . .
H5 H 0.309341 0.603825 0.611782 0.045 Uiso 1 1 calc R . . . .
C6 C 0.31321(8) 0.56591(9) 0.6582(2) 0.0426(8) Uani 1 1 d . . . . .
H6 H 0.300768 0.558346 0.717656 0.051 Uiso 1 1 calc R . . . .
C7 C 0.33058(8) 0.55416(8) 0.6121(2) 0.0376(7) Uani 1 1 d . . . . .
H7 H 0.332132 0.536836 0.636548 0.045 Uiso 1 1 calc R . . . .
C8 C 0.40527(8) 0.66410(7) 0.4289(2) 0.0351(7) Uani 1 1 d . . . . .
H8 H 0.400563 0.679978 0.446934 0.042 Uiso 1 1 calc R . . . .
C9 C 0.43466(8) 0.66885(8) 0.4056(2) 0.0375(7) Uani 1 1 d . . . . .
H9 H 0.453943 0.688158 0.404208 0.045 Uiso 1 1 calc R . . . .
C10 C 0.42968(7) 0.63903(7) 0.3844(2) 0.0333(6) Uani 1 1 d . . . . .
H10 H 0.445771 0.634700 0.365675 0.040 Uiso 1 1 calc R . . . .
C11 C 0.31495(7) 0.60331(9) 0.2665(2) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.308298 0.618315 0.273116 0.043 Uiso 1 1 calc R . . . .
C12 C 0.30702(7) 0.58209(8) 0.1887(2) 0.0369(7) Uani 1 1 d . . . . .
H12 H 0.294049 0.579434 0.132093 0.044 Uiso 1 1 calc R . . . .
C13 C 0.32220(7) 0.56533(8) 0.2113(2) 0.0336(6) Uani 1 1 d . . . . .
H13 H 0.321093 0.548812 0.171102 0.040 Uiso 1 1 calc R . . . .
C14 C 0.36092(10) 0.45984(8) 0.4234(3) 0.0482(9) Uani 1 1 d . . . . .
H14 H 0.353278 0.439264 0.397646 0.058 Uiso 1 1 calc R . . . .
C15 C 0.38140(10) 0.47282(9) 0.5024(3) 0.0482(9) Uani 1 1 d . . . . .
H15 H 0.390509 0.463369 0.542189 0.058 Uiso 1 1 calc R . . . .
C16 C 0.38590(8) 0.50296(9) 0.5115(3) 0.0410(7) Uani 1 1 d . . . . .
H16 H 0.399174 0.517893 0.560218 0.049 Uiso 1 1 calc R . . . .
C17 C 0.27339(8) 0.46661(9) 0.3482(3) 0.0458(9) Uani 1 1 d . . . . .
H17 H 0.261545 0.445652 0.324335 0.055 Uiso 1 1 calc R . . . .
C18 C 0.26119(8) 0.48451(9) 0.3853(3) 0.0455(9) Uani 1 1 d . . . . .
H18 H 0.239712 0.478585 0.392064 0.055 Uiso 1 1 calc R . . . .
C19 C 0.28710(7) 0.51295(9) 0.4103(2) 0.0388(7) Uani 1 1 d . . . . .
H19 H 0.286110 0.530231 0.438084 0.047 Uiso 1 1 calc R . . . .
C20 C 0.34634(8) 0.49134(8) 0.1174(3) 0.0414(8) Uani 1 1 d . . . . .
H20 H 0.335862 0.470853 0.089132 0.050 Uiso 1 1 calc R . . . .
C21 C 0.36488(9) 0.51866(9) 0.0649(3) 0.0434(8) Uani 1 1 d . . . . .
H21 H 0.369683 0.520953 -0.005241 0.052 Uiso 1 1 calc R . . . .
C22 C 0.37501(8) 0.54222(8) 0.1378(2) 0.0372(7) Uani 1 1 d . . . . .
H22 H 0.388374 0.563932 0.124510 0.045 Uiso 1 1 calc R . . . .
C23 C 0.54878(8) 0.72886(8) 0.5187(3) 0.0406(8) Uani 1 1 d . . . . .
H23 H 0.557459 0.750681 0.506652 0.049 Uiso 1 1 calc R . . . .
C24 C 0.51963(9) 0.70918(9) 0.5590(3) 0.0424(8) Uani 1 1 d . . . . .
H24 H 0.504236 0.714268 0.579772 0.051 Uiso 1 1 calc R . . . .
C25 C 0.51788(8) 0.68015(8) 0.5624(3) 0.0385(7) Uani 1 1 d . . . . .
H25 H 0.500243 0.661519 0.586769 0.046 Uiso 1 1 calc R . . . .
C26 C 0.64296(9) 0.74280(9) 0.5891(3) 0.0519(9) Uani 1 1 d . . . . .
H26 H 0.654833 0.764027 0.567747 0.062 Uiso 1 1 calc R . . . .
C27 C 0.65101(9) 0.72957(9) 0.6658(3) 0.0522(10) Uani 1 1 d . . . . .
H27 H 0.669104 0.739390 0.707649 0.063 Uiso 1 1 calc R . . . .
C28 C 0.62674(8) 0.69844(9) 0.6691(3) 0.0445(8) Uani 1 1 d . . . . .
H28 H 0.625686 0.683106 0.715040 0.053 Uiso 1 1 calc R . . . .
C29 C 0.60547(9) 0.71510(10) 0.2727(3) 0.0522(10) Uani 1 1 d . . . . .
H29 H 0.612802 0.735818 0.248757 0.063 Uiso 1 1 calc R . . . .
C30 C 0.60180(9) 0.69013(11) 0.2153(3) 0.0547(10) Uani 1 1 d . . . . .
H30 H 0.605980 0.689987 0.145158 0.066 Uiso 1 1 calc R . . . .
C31 C 0.59054(9) 0.66504(10) 0.2833(3) 0.0482(9) Uani 1 1 d . . . . .
H31 H 0.585745 0.644381 0.266035 0.058 Uiso 1 1 calc R . . . .
C32 C 0.55819(10) 0.54581(9) 0.5486(3) 0.0547(10) Uani 1 1 d . . . . .
H32 H 0.565650 0.533110 0.577600 0.066 Uiso 1 1 calc R . . . .
C33 C 0.53497(10) 0.53638(9) 0.4770(4) 0.0574(11) Uani 1 1 d . . . . .
H33 H 0.523328 0.516236 0.446891 0.069 Uiso 1 1 calc R . . . .
C34 C 0.53217(9) 0.56277(9) 0.4582(3) 0.0503(9) Uani 1 1 d . . . . .
H34 H 0.517767 0.563420 0.411771 0.060 Uiso 1 1 calc R . . . .
C35 C 0.65216(8) 0.63554(9) 0.5806(3) 0.0475(9) Uani 1 1 d . . . . .
H35 H 0.662471 0.626908 0.618327 0.057 Uiso 1 1 calc R . . . .
C36 C 0.66657(8) 0.66065(9) 0.5161(3) 0.0483(9) Uani 1 1 d . . . . .
H36 H 0.688264 0.672711 0.500384 0.058 Uiso 1 1 calc R . . . .
C37 C 0.64220(8) 0.66448(9) 0.4789(3) 0.0446(8) Uani 1 1 d . . . . .
H37 H 0.644741 0.680141 0.431709 0.054 Uiso 1 1 calc R . . . .
C38 C 0.57861(9) 0.60340(9) 0.8256(3) 0.0496(9) Uani 1 1 d . . . . .
H38 H 0.586247 0.591785 0.860969 0.060 Uiso 1 1 calc R . . . .
C39 C 0.56215(9) 0.61616(10) 0.8673(3) 0.0517(9) Uani 1 1 d . . . . .
H39 H 0.556203 0.615336 0.936068 0.062 Uiso 1 1 calc R . . . .
C40 C 0.55594(9) 0.63065(9) 0.7870(3) 0.0440(8) Uani 1 1 d . . . . .
H40 H 0.544595 0.641530 0.792452 0.053 Uiso 1 1 calc R . . . .
C41 C 0.44230(7) 0.58170(7) 0.3893(2) 0.0308(6) Uani 1 1 d . . . . .
C42 C 0.43503(7) 0.58164(7) 0.5015(2) 0.0301(6) Uani 1 1 d . . . . .
C43 C 0.47291(7) 0.59324(8) 0.3539(2) 0.0333(6) Uani 1 1 d . . . . .
C44 C 0.45916(7) 0.59284(7) 0.5732(2) 0.0314(6) Uani 1 1 d . . . . .
C45 C 0.49704(7) 0.60626(7) 0.4248(2) 0.0329(6) Uani 1 1 d . . . . .
C46 C 0.48978(7) 0.60502(7) 0.5377(2) 0.0317(6) Uani 1 1 d . . . . .
C47 C 0.47899(8) 0.59372(9) 0.2419(2) 0.0418(8) Uani 1 1 d . . . . .
H47A H 0.466636 0.572445 0.214526 0.063 Uiso 1 1 calc GR . . . .
H47B H 0.501345 0.601421 0.230449 0.063 Uiso 1 1 calc GR . . . .
H47C H 0.472941 0.607597 0.207937 0.063 Uiso 1 1 calc GR . . . .
C48 C 0.45283(8) 0.59285(8) 0.6846(2) 0.0372(7) Uani 1 1 d . . . . .
H48A H 0.432820 0.592300 0.694308 0.056 Uiso 1 1 calc GR . . . .
H48B H 0.469746 0.611887 0.715692 0.056 Uiso 1 1 calc GR . . . .
H48C H 0.451787 0.574360 0.716349 0.056 Uiso 1 1 calc GR . . . .
B1 B 0.34823(8) 0.61685(9) 0.4318(3) 0.0327(7) Uani 1 1 d . . . . .
H1 H 0.341837 0.632950 0.443558 0.039 Uiso 1 1 calc R . . . .
B2 B 0.32927(9) 0.47645(9) 0.3060(3) 0.0394(8) Uani 1 1 d . . . . .
H2 H 0.318421 0.454192 0.282124 0.047 Uiso 1 1 calc R . . . .
B3 B 0.59687(9) 0.72450(10) 0.4615(3) 0.0429(9) Uani 1 1 d . . . . .
H3 H 0.606482 0.747099 0.442239 0.051 Uiso 1 1 calc R . . . .
B4 B 0.59548(10) 0.59766(10) 0.6429(3) 0.0456(9) Uani 1 1 d . . . . .
H4 H 0.604385 0.585350 0.674624 0.055 Uiso 1 1 calc R . . . .


_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
Y1 O1 2.298(2) . ?
Y1 O2 2.333(2) . ?
Y1 N2 2.450(3) . ?
Y1 N4 2.555(3) . ?
Y1 N6 2.482(3) . ?
Y1 N8 2.485(3) . ?
Y1 N10 2.518(3) . ?
Y1 N12 2.464(3) . ?
Y2 O3 2.309(2) . ?
Y2 O4 2.298(2) . ?
Y2 N14 2.539(3) . ?
Y2 N16 2.486(3) . ?
Y2 N18 2.459(3) . ?
Y2 N20 2.511(3) . ?
Y2 N22 2.514(3) . ?
Y2 N24 2.453(3) . ?
O1 C41 1.270(4) . ?
O2 C42 1.273(4) . ?
O3 C45 1.274(4) . ?
O4 C46 1.271(4) . ?
N1 N2 1.367(4) . ?
N1 C5 1.363(4) . ?
N1 B1 1.541(4) . ?
N2 C7 1.342(4) . ?
N3 N4 1.373(3) . ?
N3 C8 1.349(4) . ?
N3 B1 1.547(4) . ?
N4 C10 1.345(4) . ?
N5 N6 1.371(3) . ?
N5 C11 1.352(4) . ?
N5 B1 1.542(4) . ?
N6 C13 1.345(4) . ?
N7 N8 1.376(4) . ?
N7 C14 1.355(4) . ?
N7 B2 1.532(5) . ?
N8 C16 1.337(4) . ?
N9 N10 1.372(4) . ?
N9 C17 1.347(4) . ?
N9 B2 1.540(5) . ?
N10 C19 1.339(4) . ?
N11 N12 1.367(4) . ?
N11 C20 1.351(4) . ?
N11 B2 1.540(5) . ?
N12 C22 1.345(4) . ?
N13 N14 1.365(4) . ?
N13 C23 1.342(4) . ?
N13 B3 1.547(5) . ?
N14 C25 1.340(4) . ?
N15 N16 1.368(4) . ?
N15 C26 1.340(4) . ?
N15 B3 1.542(5) . ?
N16 C28 1.342(4) . ?
N17 N18 1.364(4) . ?
N17 C29 1.350(5) . ?
N17 B3 1.550(5) . ?
N18 C31 1.342(5) . ?
N19 N20 1.366(4) . ?
N19 C32 1.358(5) . ?
N19 B4 1.538(5) . ?
N20 C34 1.339(5) . ?
N21 N22 1.365(4) . ?
N21 C35 1.347(4) . ?
N21 B4 1.534(5) . ?
N22 C37 1.345(4) . ?
N23 N24 1.366(4) . ?
N23 C38 1.338(5) . ?
N23 B4 1.553(5) . ?
N24 C40 1.339(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.368(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.366(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.373(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.371(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.365(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.526(4) . ?
C41 C43 1.398(4) . ?
C42 C44 1.399(4) . ?
C43 C45 1.393(4) . ?
C43 C47 1.508(4) . ?
C44 C46 1.396(4) . ?
C44 C48 1.506(4) . ?
C45 C46 1.528(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?
B3 H3 1.0000 . ?
B4 H4 1.0000 . ?

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 Y1 O2 68.79(7) . . ?
O1 Y1 N2 140.03(8) . . ?
O1 Y1 N4 74.95(8) . . ?
O1 Y1 N6 116.93(8) . . ?
O1 Y1 N8 84.41(8) . . ?
O1 Y1 N10 142.52(8) . . ?
O1 Y1 N12 72.00(8) . . ?
O2 Y1 N2 77.88(8) . . ?
O2 Y1 N4 75.15(8) . . ?
O2 Y1 N6 142.15(8) . . ?
O2 Y1 N8 73.86(8) . . ?
O2 Y1 N10 127.62(8) . . ?
O2 Y1 N12 132.71(8) . . ?
N2 Y1 N4 75.72(9) . . ?
N2 Y1 N6 77.56(8) . . ?
N2 Y1 N8 107.30(9) . . ?
N2 Y1 N10 76.10(9) . . ?
N2 Y1 N12 147.24(9) . . ?
N6 Y1 N4 71.16(8) . . ?
N6 Y1 N8 141.50(9) . . ?
N6 Y1 N10 72.62(9) . . ?
N8 Y1 N4 147.33(9) . . ?
N8 Y1 N10 71.78(9) . . ?
N10 Y1 N4 137.84(8) . . ?
N12 Y1 N4 118.51(8) . . ?
N12 Y1 N6 79.89(9) . . ?
N12 Y1 N8 77.05(9) . . ?
N12 Y1 N10 74.67(9) . . ?
O3 Y2 N14 81.57(9) . . ?
O3 Y2 N16 144.14(9) . . ?
O3 Y2 N18 74.32(9) . . ?
O3 Y2 N20 74.70(9) . . ?
O3 Y2 N22 121.13(9) . . ?
O3 Y2 N24 134.34(9) . . ?
O4 Y2 O3 69.03(8) . . ?
O4 Y2 N14 73.86(9) . . ?
O4 Y2 N16 121.98(9) . . ?
O4 Y2 N18 135.04(9) . . ?
O4 Y2 N20 81.03(9) . . ?
O4 Y2 N22 144.47(9) . . ?
O4 Y2 N24 73.48(8) . . ?
N16 Y2 N14 71.07(9) . . ?
N16 Y2 N20 137.52(9) . . ?
N16 Y2 N22 71.73(9) . . ?
N18 Y2 N14 75.86(9) . . ?
N18 Y2 N16 76.79(10) . . ?
N18 Y2 N20 113.54(10) . . ?
N18 Y2 N22 77.70(10) . . ?
N20 Y2 N14 150.28(9) . . ?
N20 Y2 N22 70.87(9) . . ?
N22 Y2 N14 138.19(9) . . ?
N24 Y2 N14 112.07(9) . . ?
N24 Y2 N16 78.84(10) . . ?
N24 Y2 N18 150.04(10) . . ?
N24 Y2 N20 74.56(10) . . ?
N24 Y2 N22 78.31(9) . . ?
C41 O1 Y1 120.81(19) . . ?
C42 O2 Y1 119.41(18) . . ?
C45 O3 Y2 119.9(2) . . ?
C46 O4 Y2 120.3(2) . . ?
N2 N1 B1 122.0(2) . . ?
C5 N1 N2 108.8(3) . . ?
C5 N1 B1 129.2(3) . . ?
N1 N2 Y1 123.54(18) . . ?
C7 N2 Y1 128.8(2) . . ?
C7 N2 N1 106.2(3) . . ?
N4 N3 B1 122.0(2) . . ?
C8 N3 N4 110.0(3) . . ?
C8 N3 B1 127.7(3) . . ?
N3 N4 Y1 120.70(18) . . ?
C10 N4 Y1 133.5(2) . . ?
C10 N4 N3 105.3(2) . . ?
N6 N5 B1 121.9(2) . . ?
C11 N5 N6 109.5(3) . . ?
C11 N5 B1 128.6(3) . . ?
N5 N6 Y1 123.20(18) . . ?
C13 N6 Y1 130.6(2) . . ?
C13 N6 N5 106.2(2) . . ?
N8 N7 B2 122.3(3) . . ?
C14 N7 N8 108.8(3) . . ?
C14 N7 B2 128.7(3) . . ?
N7 N8 Y1 122.0(2) . . ?
C16 N8 Y1 131.3(2) . . ?
C16 N8 N7 106.0(3) . . ?
N10 N9 B2 121.1(3) . . ?
C17 N9 N10 109.6(3) . . ?
C17 N9 B2 128.7(3) . . ?
N9 N10 Y1 123.0(2) . . ?
C19 N10 Y1 130.5(2) . . ?
C19 N10 N9 105.9(3) . . ?
N12 N11 B2 120.7(3) . . ?
C20 N11 N12 109.7(3) . . ?
C20 N11 B2 129.5(3) . . ?
N11 N12 Y1 124.62(19) . . ?
C22 N12 Y1 129.5(2) . . ?
C22 N12 N11 105.9(3) . . ?
N14 N13 B3 121.7(3) . . ?
C23 N13 N14 110.3(3) . . ?
C23 N13 B3 127.7(3) . . ?
N13 N14 Y2 122.2(2) . . ?
C25 N14 Y2 132.1(2) . . ?
C25 N14 N13 105.0(3) . . ?
N16 N15 B3 121.3(3) . . ?
C26 N15 N16 109.8(3) . . ?
C26 N15 B3 128.9(3) . . ?
N15 N16 Y2 122.7(2) . . ?
C28 N16 Y2 129.1(2) . . ?
C28 N16 N15 105.8(3) . . ?
N18 N17 B3 121.7(3) . . ?
C29 N17 N18 110.1(3) . . ?
C29 N17 B3 128.2(3) . . ?
N17 N18 Y2 123.9(2) . . ?
C31 N18 Y2 129.8(3) . . ?
C31 N18 N17 105.9(3) . . ?
N20 N19 B4 122.8(3) . . ?
C32 N19 N20 109.6(3) . . ?
C32 N19 B4 127.5(3) . . ?
N19 N20 Y2 121.8(2) . . ?
C34 N20 Y2 131.8(3) . . ?
C34 N20 N19 106.4(3) . . ?
N22 N21 B4 122.2(3) . . ?
C35 N21 N22 109.3(3) . . ?
C35 N21 B4 128.4(3) . . ?
N21 N22 Y2 121.3(2) . . ?
C37 N22 Y2 130.0(2) . . ?
C37 N22 N21 106.2(3) . . ?
N24 N23 B4 120.3(3) . . ?
C38 N23 N24 110.0(3) . . ?
C38 N23 B4 129.3(3) . . ?
N23 N24 Y2 125.1(2) . . ?
C40 N24 Y2 128.6(2) . . ?
C40 N24 N23 106.0(3) . . ?
N1 C5 H5 125.4 . . ?
C6 C5 N1 109.2(3) . . ?
C6 C5 H5 125.4 . . ?
C5 C6 H6 127.6 . . ?
C5 C6 C7 104.8(3) . . ?
C7 C6 H6 127.6 . . ?
N2 C7 C6 111.0(3) . . ?
N2 C7 H7 124.5 . . ?
C6 C7 H7 124.5 . . ?
N3 C8 H8 125.7 . . ?
N3 C8 C9 108.7(3) . . ?
C9 C8 H8 125.7 . . ?
C8 C9 H9 127.8 . . ?
C8 C9 C10 104.5(3) . . ?
C10 C9 H9 127.8 . . ?
N4 C10 C9 111.5(3) . . ?
N4 C10 H10 124.2 . . ?
C9 C10 H10 124.2 . . ?
N5 C11 H11 125.6 . . ?
N5 C11 C12 108.8(3) . . ?
C12 C11 H11 125.6 . . ?
C11 C12 H12 127.6 . . ?
C11 C12 C13 104.9(3) . . ?
C13 C12 H12 127.6 . . ?
N6 C13 C12 110.7(3) . . ?
N6 C13 H13 124.7 . . ?
C12 C13 H13 124.7 . . ?
N7 C14 H14 125.3 . . ?
N7 C14 C15 109.4(3) . . ?
C15 C14 H14 125.3 . . ?
C14 C15 H15 127.7 . . ?
C14 C15 C16 104.5(3) . . ?
C16 C15 H15 127.7 . . ?
N8 C16 C15 111.3(3) . . ?
N8 C16 H16 124.4 . . ?
C15 C16 H16 124.4 . . ?
N9 C17 H17 125.7 . . ?
N9 C17 C18 108.5(3) . . ?
C18 C17 H17 125.7 . . ?
C17 C18 H18 127.6 . . ?
C17 C18 C19 104.8(3) . . ?
C19 C18 H18 127.6 . . ?
N10 C19 C18 111.2(3) . . ?
N10 C19 H19 124.4 . . ?
C18 C19 H19 124.4 . . ?
N11 C20 H20 125.6 . . ?
N11 C20 C21 108.8(3) . . ?
C21 C20 H20 125.6 . . ?
C20 C21 H21 127.7 . . ?
C20 C21 C22 104.6(3) . . ?
C22 C21 H21 127.7 . . ?
N12 C22 C21 111.0(3) . . ?
N12 C22 H22 124.5 . . ?
C21 C22 H22 124.5 . . ?
N13 C23 H23 125.6 . . ?
N13 C23 C24 108.8(3) . . ?
C24 C23 H23 125.6 . . ?
C23 C24 H24 127.9 . . ?
C23 C24 C25 104.1(3) . . ?
C25 C24 H24 127.9 . . ?
N14 C25 C24 111.8(3) . . ?
N14 C25 H25 124.1 . . ?
C24 C25 H25 124.1 . . ?
N15 C26 H26 125.4 . . ?
N15 C26 C27 109.2(4) . . ?
C27 C26 H26 125.4 . . ?
C26 C27 H27 127.7 . . ?
C26 C27 C28 104.7(3) . . ?
C28 C27 H27 127.7 . . ?
N16 C28 C27 110.6(3) . . ?
N16 C28 H28 124.7 . . ?
C27 C28 H28 124.7 . . ?
N17 C29 H29 125.7 . . ?
N17 C29 C30 108.6(4) . . ?
C30 C29 H29 125.7 . . ?
C29 C30 H30 127.8 . . ?
C29 C30 C31 104.5(4) . . ?
C31 C30 H30 127.8 . . ?
N18 C31 C30 110.9(4) . . ?
N18 C31 H31 124.5 . . ?
C30 C31 H31 124.5 . . ?
N19 C32 H32 125.8 . . ?
N19 C32 C33 108.3(4) . . ?
C33 C32 H32 125.8 . . ?
C32 C33 H33 127.4 . . ?
C32 C33 C34 105.2(4) . . ?
C34 C33 H33 127.4 . . ?
N20 C34 C33 110.5(4) . . ?
N20 C34 H34 124.7 . . ?
C33 C34 H34 124.7 . . ?
N21 C35 H35 125.3 . . ?
N21 C35 C36 109.4(3) . . ?
C36 C35 H35 125.3 . . ?
C35 C36 H36 127.8 . . ?
C35 C36 C37 104.4(3) . . ?
C37 C36 H36 127.8 . . ?
N22 C37 C36 110.7(3) . . ?
N22 C37 H37 124.7 . . ?
C36 C37 H37 124.7 . . ?
N23 C38 H38 125.6 . . ?
N23 C38 C39 108.7(3) . . ?
C39 C38 H38 125.6 . . ?
C38 C39 H39 127.5 . . ?
C38 C39 C40 105.1(4) . . ?
C40 C39 H39 127.5 . . ?
N24 C40 C39 110.2(3) . . ?
N24 C40 H40 124.9 . . ?
C39 C40 H40 124.9 . . ?
O1 C41 C42 115.4(3) . . ?
O1 C41 C43 122.5(3) . . ?
C43 C41 C42 122.0(3) . . ?
O2 C42 C41 115.4(3) . . ?
O2 C42 C44 124.3(3) . . ?
C44 C42 C41 120.3(3) . . ?
C41 C43 C47 120.0(3) . . ?
C45 C43 C41 117.3(3) . . ?
C45 C43 C47 122.5(3) . . ?
C42 C44 C48 121.8(3) . . ?
C46 C44 C42 117.6(3) . . ?
C46 C44 C48 120.5(3) . . ?
O3 C45 C43 124.2(3) . . ?
O3 C45 C46 115.1(3) . . ?
C43 C45 C46 120.7(3) . . ?
O4 C46 C44 123.0(3) . . ?
O4 C46 C45 115.2(3) . . ?
C44 C46 C45 121.7(3) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 B1 N3 110.1(2) . . ?
N1 B1 N5 109.8(3) . . ?
N1 B1 H1 109.7 . . ?
N3 B1 H1 109.7 . . ?
N5 B1 N3 107.8(2) . . ?
N5 B1 H1 109.7 . . ?
N7 B2 N9 108.9(3) . . ?
N7 B2 N11 110.7(3) . . ?
N7 B2 H2 109.3 . . ?
N9 B2 N11 109.2(3) . . ?
N9 B2 H2 109.3 . . ?
N11 B2 H2 109.3 . . ?
N13 B3 N17 110.2(3) . . ?
N13 B3 H3 109.6 . . ?
N15 B3 N13 107.8(3) . . ?
N15 B3 N17 109.9(3) . . ?
N15 B3 H3 109.6 . . ?
N17 B3 H3 109.6 . . ?
N19 B4 N23 108.7(3) . . ?
N19 B4 H4 109.6 . . ?
N21 B4 N19 108.8(3) . . ?
N21 B4 N23 110.6(3) . . ?
N21 B4 H4 109.6 . . ?
N23 B4 H4 109.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 43.2 4.0 ?
2 0.000 0.000 0.500 12.3 0.0 ?
3 0.167 0.333 -0.604 671.3 85.4 ?
4 0.000 0.500 -0.398 671.3 85.4 ?
5 -0.167 0.667 -0.930 671.3 85.4 ?
6 0.167 0.833 -0.741 671.3 85.4 ?
7 0.333 0.167 -0.608 671.3 85.4 ?
8 0.333 0.667 0.667 43.2 4.0 ?
9 0.333 0.667 0.167 12.3 0.0 ?
10 0.500 0.000 -0.938 671.3 85.4 ?
11 0.500 0.500 -0.075 671.3 85.4 ?
12 0.667 0.833 -0.942 671.3 85.4 ?
13 0.667 0.333 0.333 43.2 4.0 ?
14 0.667 0.333 0.833 12.3 0.0 ?
15 0.833 0.167 -0.408 671.3 85.4 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_3-ydcm              
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Every attempt was made to acheive a better structure
collection, however the only crystals obtained were small and poorly
diffracting, and therefore collected at the synchrotron.
;
_vrf_PLAT369_3-ydcm              
;
PROBLEM: Long    C(sp2)-C(sp2) Bond  C41    -   C42    ..       1.53 Ang.  
RESPONSE: Bond has similar observed mean bond length to that of
similar bonds in -C(=O)-C(=O)- systems.
;
_vrf_PLAT905_3-ydcm              
;
PROBLEM: Negative K value in the Analysis of Variance ...     -2.198 Report
RESPONSE: Due to a slight overestimation of the intensities of weak reflections.
;
# end Validation Reply Form
