# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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-Dy
_database_code_depnum_ccdc_archive 'CCDC 1905961'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.' 'University of Melbourne'
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
c.boskovic@unimelb.edu.au
wreed@student.unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 B4 Br2 Dy2 N24 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H44 B4 Br2 Cl4 Dy2 N24 O4'
_chemical_formula_weight         1642.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H44 B4 Br2 Cl4 N24 O4 Dy2'
_chemical_oxdiff_usercomment     'Mg O-Bipy HBA'
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'
Br Br -0.6763 1.2805 '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'
Dy Dy -9.8046 9.8477 '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'

_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                   14.1280(4)
_cell_length_b                   15.0635(4)
_cell_length_c                   14.8028(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.024(3)
_cell_angle_gamma                90
_cell_volume                     2995.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11056
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.9420
_cell_measurement_theta_min      4.2780
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    16.923
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            purple
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0326
1 -1 0 0.0326
-1 -1 0 0.0111
1 1 0 0.0111
-1 0 1 0.0237
1 0 -1 0.0237

_exptl_crystal_recrystallization_method 
'crystallized by slow evaporation of dichloromethane/ethanol'
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.019
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
-0.9992 1.0004 -0.0003 0.0400 -0.1227 -0.0833
0.9992 -1.0004 0.0003 -0.0400 0.1227 0.0833
-1.0010 -0.9998 0.0000 -0.1389 -0.0658 -0.0020
1.0010 0.9998 -0.0000 0.1389 0.0658 0.0020
-1.0000 0.0024 1.0002 -0.0579 -0.0148 -0.1175
1.0000 -0.0024 -1.0002 0.0579 0.0148 0.1175

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.463
_diffrn_reflns_theta_min         3.781
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  23.00   0.50    0.50    --  -48.30  91.00  38.00  116
  2  ω    -76.00 -41.00   0.50    0.50    --  -48.30  91.00  38.00   70
  3  ω     20.00  50.00   0.50    0.50    --   48.30 -91.00 -74.00   60
  4  ω   -158.00-131.00   0.50    1.75    --  -86.25 -91.00 -74.00   54
  5  ω    118.00 151.00   0.50    1.75    --  107.75  91.00  38.00   66
  6  ω     36.00 134.00   0.50    1.75    --  107.75 -91.00 -74.00  196
  7  ω    -54.00  24.00   0.50    0.50    --  -48.30  38.00 150.00  156
  8  ω   -118.00 -86.00   0.50    0.50    --  -48.30-125.00-180.00   64
  9  ω    -57.00  18.00   0.50    0.50    --  -48.30  38.00-150.00  150
 10  ω    -71.00 -46.00   0.50    1.75    --  -86.25  91.00  38.00   50
 11  ω     35.00  61.00   0.50    1.75    --  107.75 -30.00-120.00   52
 12  ω     35.00  71.00   0.50    1.75    --  107.75 -30.00 -30.00   72
 13  ω     38.00  64.00   0.50    1.75    --  107.75 -30.00 -90.00   52
 14  ω     42.00  73.00   0.50    1.75    --  107.75 -45.00 -90.00   62
 15  ω     35.00  70.00   0.50    1.75    --  107.75 -30.00  30.00   70
 16  ω     37.00  68.00   0.50    1.75    --  107.75 -30.00  90.00   62
 17  ω     42.00  76.00   0.50    1.75    --  107.75 -45.00 -30.00   68
 18  ω     39.00  70.00   0.50    1.75    --  107.75 -45.00  60.00   62
 19  ω     38.00  77.00   0.50    1.75    --  107.75 -45.00-180.00   78
 20  ω     44.00  71.00   0.50    1.75    --  107.75 -45.00 -60.00   54
 21  ω    149.00 175.00   0.50    1.75    --  107.75  30.00 -30.00   52
 22  ω     98.00 123.00   0.50    1.75    --  107.75  30.00 -30.00   50
 23  ω     36.00  62.00   0.50    1.75    --  107.75 -30.00 -60.00   52
 24  ω     93.00 118.00   0.50    1.75    --  107.75 125.00  90.00   50
 25  ω    153.00 178.00   0.50    1.75    --  107.75 125.00  90.00   50
 26  ω     39.00  70.00   0.50    1.75    --  107.75 -30.00   0.00   62
 27  ω     40.00  71.00   0.50    1.75    --  107.75 -30.00 120.00   62
 28  ω     46.00  71.00   0.50    1.75    --  107.75 -30.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0494685000
_diffrn_orient_matrix_UB_12      0.0893624000
_diffrn_orient_matrix_UB_13      -0.0086186000
_diffrn_orient_matrix_UB_21      0.0942643000
_diffrn_orient_matrix_UB_22      -0.0285141000
_diffrn_orient_matrix_UB_23      0.0795329000
_diffrn_orient_matrix_UB_31      0.0426523000
_diffrn_orient_matrix_UB_32      -0.0407386000
_diffrn_orient_matrix_UB_33      -0.0746854000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5513
_reflns_number_total             6046
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.648
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.100
_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)+(0.0247P)²+5.1914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          
;
The OLEX2 solvent mask indicated four solvent voids in the unit cell, each
 capable of incorporating a molecule of water, which were essentially vacant.
;
_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:
 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)
;
_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 0.58368(2) 0.36972(2) 0.27593(2) 0.01516(7) Uani 1 1 d . . . . .
Br1 Br 0.42684(3) 0.67640(2) 0.35894(3) 0.02287(10) Uani 1 1 d . . . . .
O1 O 0.53093(18) 0.50257(16) 0.32983(16) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.57416(18) 0.35907(16) 0.43257(17) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.3999(2) 0.3882(2) 0.1993(2) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.3400(2) 0.3202(2) 0.1530(2) 0.0205(6) Uani 1 1 d . . . . .
N3 N 0.5174(2) 0.2224(2) 0.2943(2) 0.0221(6) Uani 1 1 d . . . . .
N4 N 0.4366(2) 0.1835(2) 0.2291(2) 0.0217(6) Uani 1 1 d . . . . .
N5 N 0.5350(2) 0.2994(2) 0.1137(2) 0.0193(6) Uani 1 1 d . . . . .
N6 N 0.4542(2) 0.2454(2) 0.0782(2) 0.0205(6) Uani 1 1 d . . . . .
N7 N 0.6362(2) 0.47609(19) 0.1778(2) 0.0178(6) Uani 1 1 d . . . . .
N8 N 0.7308(2) 0.47502(19) 0.1709(2) 0.0179(6) Uani 1 1 d . . . . .
N9 N 0.7280(2) 0.2866(2) 0.2615(2) 0.0197(6) Uani 1 1 d . . . . .
N10 N 0.8060(2) 0.3293(2) 0.2440(2) 0.0204(6) Uani 1 1 d . . . . .
N11 N 0.7419(2) 0.4427(2) 0.3819(2) 0.0195(6) Uani 1 1 d . . . . .
N12 N 0.8175(2) 0.4645(2) 0.3456(2) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.3392(3) 0.4591(3) 0.1915(3) 0.0235(8) Uani 1 1 d . . . . .
H1 H 0.360301 0.516249 0.216833 0.028 Uiso 1 1 calc R . . . .
C2 C 0.2415(3) 0.4368(3) 0.1412(3) 0.0260(8) Uani 1 1 d . . . . .
H2 H 0.184571 0.474114 0.126018 0.031 Uiso 1 1 calc R . . . .
C3 C 0.2456(3) 0.3491(3) 0.1184(3) 0.0241(8) Uani 1 1 d . . . . .
H3 H 0.190416 0.314095 0.083578 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5456(3) 0.1648(3) 0.3666(3) 0.0263(8) Uani 1 1 d . . . . .
H4 H 0.599447 0.174585 0.422850 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4870(3) 0.0895(3) 0.3496(3) 0.0300(9) Uani 1 1 d . . . . .
H5 H 0.492656 0.038980 0.389336 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4183(3) 0.1046(3) 0.2617(3) 0.0280(8) Uani 1 1 d . . . . .
H6 H 0.366281 0.065274 0.229511 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5802(3) 0.3035(2) 0.0462(2) 0.0205(7) Uani 1 1 d . . . . .
H7 H 0.639320 0.336030 0.051603 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5283(3) 0.2534(3) -0.0330(3) 0.0251(8) Uani 1 1 d . . . . .
H8 H 0.544498 0.245371 -0.090164 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4488(3) 0.2183(2) -0.0103(3) 0.0234(8) Uani 1 1 d . . . . .
H9 H 0.398600 0.181216 -0.050069 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5823(3) 0.5258(2) 0.1047(2) 0.0193(7) Uani 1 1 d . . . . .
H10 H 0.513430 0.538291 0.091639 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6399(3) 0.5563(2) 0.0510(3) 0.0229(7) Uani 1 1 d . . . . .
H11 H 0.619334 0.592521 -0.004234 0.027 Uiso 1 1 calc R . . . .
C12 C 0.7331(3) 0.5230(2) 0.0946(3) 0.0221(7) Uani 1 1 d . . . . .
H12 H 0.790065 0.532238 0.074501 0.027 Uiso 1 1 calc R . . . .
C13 C 0.7389(3) 0.1996(3) 0.2457(3) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.695121 0.154102 0.252523 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8232(3) 0.1860(3) 0.2180(3) 0.0293(9) Uani 1 1 d . . . . .
H14 H 0.847773 0.131169 0.202662 0.035 Uiso 1 1 calc R . . . .
C15 C 0.8632(3) 0.2693(3) 0.2175(3) 0.0291(9) Uani 1 1 d . . . . .
H15 H 0.921615 0.282354 0.201175 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7648(3) 0.4834(2) 0.4668(3) 0.0225(7) Uani 1 1 d . . . . .
H16 H 0.725461 0.480270 0.508367 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8535(3) 0.5305(3) 0.4859(3) 0.0267(8) Uani 1 1 d . . . . .
H17 H 0.885887 0.564351 0.540949 0.032 Uiso 1 1 calc R . . . .
C18 C 0.8840(3) 0.5169(2) 0.4066(3) 0.0245(8) Uani 1 1 d . . . . .
H18 H 0.942352 0.540861 0.397065 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5121(3) 0.5058(2) 0.4074(2) 0.0164(7) Uani 1 1 d . . . . .
C20 C 0.4697(3) 0.5773(2) 0.4401(2) 0.0167(7) Uani 1 1 d . . . . .
C21 C 0.5414(2) 0.4221(2) 0.4698(2) 0.0159(6) Uani 1 1 d . . . . .
B1 B 0.3811(3) 0.2292(3) 0.1346(3) 0.0231(8) Uani 1 1 d . . . . .
H1A H 0.325124 0.190593 0.096957 0.028 Uiso 1 1 calc R . . . .
B2 B 0.8183(3) 0.4307(3) 0.2479(3) 0.0242(9) Uani 1 1 d . . . . .
H2A H 0.882703 0.447044 0.237425 0.029 Uiso 1 1 calc R . . . .
Cl1 Cl 0.27708(13) 0.16279(9) 0.44334(13) 0.0664(4) Uani 1 1 d . . . . .
Cl2 Cl 0.27075(14) 0.33968(11) 0.36175(10) 0.0698(4) Uani 1 1 d . . . . .
C22 C 0.3110(6) 0.2742(4) 0.4629(4) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.283109 0.298280 0.511568 0.088 Uiso 1 1 calc R . . . .
H22B H 0.384396 0.278164 0.488635 0.088 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 O1 2.359(2) . ?
Dy1 O2 2.369(2) . ?
Dy1 N1 2.506(3) . ?
Dy1 N3 2.456(3) . ?
Dy1 N5 2.518(3) . ?
Dy1 N7 2.428(3) . ?
Dy1 N9 2.458(3) . ?
Dy1 N11 2.549(3) . ?
Br1 C20 1.894(3) . ?
O1 C19 1.257(4) . ?
O2 C21 1.256(4) . ?
N1 N2 1.370(4) . ?
N1 C1 1.352(5) . ?
N2 C3 1.344(5) . ?
N2 B1 1.545(5) . ?
N3 N4 1.377(4) . ?
N3 C4 1.339(5) . ?
N4 C6 1.337(5) . ?
N4 B1 1.539(5) . ?
N5 N6 1.366(4) . ?
N5 C7 1.345(4) . ?
N6 C9 1.352(4) . ?
N6 B1 1.536(5) . ?
N7 N8 1.371(4) . ?
N7 C10 1.342(4) . ?
N8 C12 1.351(5) . ?
N8 B2 1.550(5) . ?
N9 N10 1.367(4) . ?
N9 C13 1.348(5) . ?
N10 C15 1.349(5) . ?
N10 B2 1.537(6) . ?
N11 N12 1.376(4) . ?
N11 C16 1.344(5) . ?
N12 C18 1.340(5) . ?
N12 B2 1.536(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.396(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.389(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 C21 1.541(5) . ?
C20 C21 1.391(4) 3_666 ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
Cl1 C22 1.745(6) . ?
Cl2 C22 1.735(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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 Dy1 O2 66.85(8) . . ?
O1 Dy1 N1 70.58(9) . . ?
O1 Dy1 N3 123.92(9) . . ?
O1 Dy1 N5 131.14(9) . . ?
O1 Dy1 N7 80.19(9) . . ?
O1 Dy1 N9 144.97(9) . . ?
O1 Dy1 N11 74.61(9) . . ?
O2 Dy1 N1 94.92(9) . . ?
O2 Dy1 N3 72.04(9) . . ?
O2 Dy1 N5 145.41(9) . . ?
O2 Dy1 N7 138.65(9) . . ?
O2 Dy1 N9 110.50(9) . . ?
O2 Dy1 N11 74.42(9) . . ?
N1 Dy1 N5 71.09(9) . . ?
N1 Dy1 N11 144.99(9) . . ?
N3 Dy1 N1 76.90(10) . . ?
N3 Dy1 N5 73.97(10) . . ?
N3 Dy1 N9 84.51(10) . . ?
N3 Dy1 N11 127.84(10) . . ?
N5 Dy1 N11 134.22(9) . . ?
N7 Dy1 N1 96.98(9) . . ?
N7 Dy1 N3 149.31(10) . . ?
N7 Dy1 N5 75.60(10) . . ?
N7 Dy1 N9 82.47(10) . . ?
N7 Dy1 N11 73.22(9) . . ?
N9 Dy1 N1 142.04(10) . . ?
N9 Dy1 N5 72.08(10) . . ?
N9 Dy1 N11 71.33(10) . . ?
C19 O1 Dy1 121.3(2) . . ?
C21 O2 Dy1 121.2(2) . . ?
N2 N1 Dy1 122.5(2) . . ?
C1 N1 Dy1 131.9(2) . . ?
C1 N1 N2 105.7(3) . . ?
N1 N2 B1 123.0(3) . . ?
C3 N2 N1 109.6(3) . . ?
C3 N2 B1 127.0(3) . . ?
N4 N3 Dy1 124.7(2) . . ?
C4 N3 Dy1 130.1(3) . . ?
C4 N3 N4 105.1(3) . . ?
N3 N4 B1 121.7(3) . . ?
C6 N4 N3 109.6(3) . . ?
C6 N4 B1 128.6(3) . . ?
N6 N5 Dy1 124.5(2) . . ?
C7 N5 Dy1 129.6(2) . . ?
C7 N5 N6 105.9(3) . . ?
N5 N6 B1 120.5(3) . . ?
C9 N6 N5 110.1(3) . . ?
C9 N6 B1 129.3(3) . . ?
N8 N7 Dy1 121.5(2) . . ?
C10 N7 Dy1 130.4(2) . . ?
C10 N7 N8 105.7(3) . . ?
N7 N8 B2 121.6(3) . . ?
C12 N8 N7 109.4(3) . . ?
C12 N8 B2 128.7(3) . . ?
N10 N9 Dy1 121.0(2) . . ?
C13 N9 Dy1 130.7(3) . . ?
C13 N9 N10 106.4(3) . . ?
N9 N10 B2 123.3(3) . . ?
C15 N10 N9 109.3(3) . . ?
C15 N10 B2 127.3(3) . . ?
N12 N11 Dy1 120.1(2) . . ?
C16 N11 Dy1 133.1(2) . . ?
C16 N11 N12 105.4(3) . . ?
N11 N12 B2 121.4(3) . . ?
C18 N12 N11 110.1(3) . . ?
C18 N12 B2 128.5(3) . . ?
N1 C1 H1 124.7 . . ?
N1 C1 C2 110.7(3) . . ?
C2 C1 H1 124.7 . . ?
C1 C2 H2 127.6 . . ?
C3 C2 C1 104.7(3) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 109.3(3) . . ?
N2 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N3 C4 H4 124.0 . . ?
N3 C4 C5 112.0(4) . . ?
C5 C4 H4 124.0 . . ?
C4 C5 H5 128.0 . . ?
C4 C5 C6 104.1(3) . . ?
C6 C5 H5 128.0 . . ?
N4 C6 C5 109.2(3) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N5 C7 H7 124.7 . . ?
N5 C7 C8 110.6(3) . . ?
C8 C7 H7 124.7 . . ?
C7 C8 H8 127.5 . . ?
C9 C8 C7 105.0(3) . . ?
C9 C8 H8 127.5 . . ?
N6 C9 C8 108.4(3) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N7 C10 H10 124.4 . . ?
N7 C10 C11 111.2(3) . . ?
C11 C10 H10 124.4 . . ?
C10 C11 H11 127.5 . . ?
C12 C11 C10 105.0(3) . . ?
C12 C11 H11 127.5 . . ?
N8 C12 C11 108.7(3) . . ?
N8 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
N9 C13 H13 124.8 . . ?
N9 C13 C14 110.5(4) . . ?
C14 C13 H13 124.8 . . ?
C13 C14 H14 127.6 . . ?
C15 C14 C13 104.9(3) . . ?
C15 C14 H14 127.6 . . ?
N10 C15 C14 109.0(4) . . ?
N10 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
N11 C16 H16 124.3 . . ?
N11 C16 C17 111.3(3) . . ?
C17 C16 H16 124.3 . . ?
C16 C17 H17 127.8 . . ?
C18 C17 C16 104.4(3) . . ?
C18 C17 H17 127.8 . . ?
N12 C18 C17 108.8(3) . . ?
N12 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
O1 C19 C20 125.6(3) . . ?
O1 C19 C21 115.0(3) . . ?
C20 C19 C21 119.4(3) . . ?
C19 C20 Br1 118.6(2) . . ?
C19 C20 C21 121.8(3) . 3_666 ?
C21 C20 Br1 119.6(2) 3_666 . ?
O2 C21 C19 115.0(3) . . ?
O2 C21 C20 126.3(3) . 3_666 ?
C20 C21 C19 118.7(3) 3_666 . ?
N2 B1 H1A 109.8 . . ?
N4 B1 N2 110.5(3) . . ?
N4 B1 H1A 109.8 . . ?
N6 B1 N2 107.9(3) . . ?
N6 B1 N4 109.0(3) . . ?
N6 B1 H1A 109.8 . . ?
N8 B2 H2A 109.7 . . ?
N10 B2 N8 110.2(3) . . ?
N10 B2 H2A 109.7 . . ?
N12 B2 N8 108.2(3) . . ?
N12 B2 N10 109.4(3) . . ?
N12 B2 H2A 109.7 . . ?
Cl1 C22 H22A 108.8 . . ?
Cl1 C22 H22B 108.8 . . ?
Cl2 C22 Cl1 113.8(4) . . ?
Cl2 C22 H22A 108.8 . . ?
Cl2 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C19 C20 -171.9(3) . . . . ?
Dy1 O1 C19 C21 8.9(4) . . . . ?
Dy1 O2 C21 C19 -2.0(4) . . . . ?
Dy1 O2 C21 C20 178.5(3) . . . 3_666 ?
Dy1 N1 N2 C3 -179.5(2) . . . . ?
Dy1 N1 N2 B1 -6.5(4) . . . . ?
Dy1 N1 C1 C2 179.4(2) . . . . ?
Dy1 N3 N4 C6 -178.3(2) . . . . ?
Dy1 N3 N4 B1 2.1(4) . . . . ?
Dy1 N3 C4 C5 178.5(3) . . . . ?
Dy1 N5 N6 C9 -179.8(2) . . . . ?
Dy1 N5 N6 B1 4.6(4) . . . . ?
Dy1 N5 C7 C8 179.3(2) . . . . ?
Dy1 N7 N8 C12 163.6(2) . . . . ?
Dy1 N7 N8 B2 -21.4(4) . . . . ?
Dy1 N7 C10 C11 -161.6(2) . . . . ?
Dy1 N9 N10 C15 -165.8(2) . . . . ?
Dy1 N9 N10 B2 10.1(4) . . . . ?
Dy1 N9 C13 C14 164.1(3) . . . . ?
Dy1 N11 N12 C18 168.0(2) . . . . ?
Dy1 N11 N12 B2 -11.6(4) . . . . ?
Dy1 N11 C16 C17 -166.1(3) . . . . ?
O1 Dy1 O2 C21 4.5(2) . . . . ?
O1 Dy1 N1 N2 -165.7(3) . . . . ?
O1 Dy1 N1 C1 15.3(3) . . . . ?
O1 Dy1 N3 N4 90.0(3) . . . . ?
O1 Dy1 N3 C4 -86.9(3) . . . . ?
O1 Dy1 N5 N6 -85.2(3) . . . . ?
O1 Dy1 N5 C7 96.5(3) . . . . ?
O1 Dy1 N7 N8 130.1(2) . . . . ?
O1 Dy1 N7 C10 -70.5(3) . . . . ?
O1 Dy1 N9 N10 -35.6(3) . . . . ?
O1 Dy1 N9 C13 162.1(3) . . . . ?
O1 Dy1 N11 N12 -120.8(2) . . . . ?
O1 Dy1 N11 C16 43.4(3) . . . . ?
O1 C19 C20 Br1 4.8(5) . . . . ?
O1 C19 C20 C21 -174.9(3) . . . 3_666 ?
O1 C19 C21 O2 -4.5(4) . . . . ?
O1 C19 C21 C20 175.1(3) . . . 3_666 ?
O2 Dy1 O1 C19 -7.3(2) . . . . ?
O2 Dy1 N1 N2 -102.4(2) . . . . ?
O2 Dy1 N1 C1 78.6(3) . . . . ?
O2 Dy1 N3 N4 134.3(3) . . . . ?
O2 Dy1 N3 C4 -42.7(3) . . . . ?
O2 Dy1 N5 N6 25.1(3) . . . . ?
O2 Dy1 N5 C7 -153.2(3) . . . . ?
O2 Dy1 N7 N8 93.2(3) . . . . ?
O2 Dy1 N7 C10 -107.4(3) . . . . ?
O2 Dy1 N9 N10 -114.2(2) . . . . ?
O2 Dy1 N9 C13 83.5(3) . . . . ?
O2 Dy1 N11 N12 169.4(3) . . . . ?
O2 Dy1 N11 C16 -26.3(3) . . . . ?
N1 Dy1 O1 C19 97.1(3) . . . . ?
N1 Dy1 O2 C21 -61.9(3) . . . . ?
N1 Dy1 N3 N4 34.6(3) . . . . ?
N1 Dy1 N3 C4 -142.3(3) . . . . ?
N1 Dy1 N5 N6 -45.2(3) . . . . ?
N1 Dy1 N5 C7 136.5(3) . . . . ?
N1 Dy1 N7 N8 -161.1(2) . . . . ?
N1 Dy1 N7 C10 -1.7(3) . . . . ?
N1 Dy1 N9 N10 116.8(2) . . . . ?
N1 Dy1 N9 C13 -45.4(4) . . . . ?
N1 Dy1 N11 N12 -114.6(2) . . . . ?
N1 Dy1 N11 C16 49.6(4) . . . . ?
N1 N2 C3 C2 0.1(4) . . . . ?
N1 N2 B1 N4 61.6(4) . . . . ?
N1 N2 B1 N6 -57.5(4) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N2 N1 C1 C2 0.3(4) . . . . ?
N3 Dy1 O1 C19 38.9(3) . . . . ?
N3 Dy1 O2 C21 -136.5(3) . . . . ?
N3 Dy1 N1 N2 -32.1(2) . . . . ?
N3 Dy1 N1 C1 148.9(3) . . . . ?
N3 Dy1 N5 N6 36.1(3) . . . . ?
N3 Dy1 N5 C7 -142.2(3) . . . . ?
N3 Dy1 N7 N8 -85.0(3) . . . . ?
N3 Dy1 N7 C10 74.3(4) . . . . ?
N3 Dy1 N9 N10 177.3(2) . . . . ?
N3 Dy1 N9 C13 15.0(3) . . . . ?
N3 Dy1 N11 N12 117.9(2) . . . . ?
N3 Dy1 N11 C16 -77.8(3) . . . . ?
N3 N4 C6 C5 0.0(5) . . . . ?
N3 N4 B1 N2 -59.1(4) . . . . ?
N3 N4 B1 N6 59.3(4) . . . . ?
N3 C4 C5 C6 -1.1(5) . . . . ?
N4 N3 C4 C5 1.1(4) . . . . ?
N5 Dy1 O1 C19 137.3(2) . . . . ?
N5 Dy1 O2 C21 -125.3(3) . . . . ?
N5 Dy1 N1 N2 45.2(2) . . . . ?
N5 Dy1 N1 C1 -133.8(3) . . . . ?
N5 Dy1 N3 N4 -39.2(3) . . . . ?
N5 Dy1 N3 C4 143.9(3) . . . . ?
N5 Dy1 N7 N8 -92.7(2) . . . . ?
N5 Dy1 N7 C10 66.7(3) . . . . ?
N5 Dy1 N9 N10 102.4(2) . . . . ?
N5 Dy1 N9 C13 -59.9(3) . . . . ?
N5 Dy1 N11 N12 12.3(3) . . . . ?
N5 Dy1 N11 C16 176.6(3) . . . . ?
N5 N6 C9 C8 1.1(4) . . . . ?
N5 N6 B1 N2 57.8(4) . . . . ?
N5 N6 B1 N4 -62.2(4) . . . . ?
N5 C7 C8 C9 0.0(4) . . . . ?
N6 N5 C7 C8 0.7(4) . . . . ?
N7 Dy1 O1 C19 -161.8(3) . . . . ?
N7 Dy1 O2 C21 44.5(3) . . . . ?
N7 Dy1 N1 N2 117.3(2) . . . . ?
N7 Dy1 N1 C1 -61.7(3) . . . . ?
N7 Dy1 N3 N4 -46.9(4) . . . . ?
N7 Dy1 N3 C4 136.1(3) . . . . ?
N7 Dy1 N5 N6 -147.9(3) . . . . ?
N7 Dy1 N5 C7 33.8(3) . . . . ?
N7 Dy1 N9 N10 25.1(2) . . . . ?
N7 Dy1 N9 C13 -137.1(3) . . . . ?
N7 Dy1 N11 N12 -36.7(2) . . . . ?
N7 Dy1 N11 C16 127.6(3) . . . . ?
N7 N8 C12 C11 0.2(4) . . . . ?
N7 N8 B2 N10 70.4(4) . . . . ?
N7 N8 B2 N12 -49.2(4) . . . . ?
N7 C10 C11 C12 -0.1(4) . . . . ?
N8 N7 C10 C11 0.2(4) . . . . ?
N9 Dy1 O1 C19 -100.4(3) . . . . ?
N9 Dy1 O2 C21 146.8(2) . . . . ?
N9 Dy1 N1 N2 30.6(3) . . . . ?
N9 Dy1 N1 C1 -148.4(3) . . . . ?
N9 Dy1 N3 N4 -112.1(3) . . . . ?
N9 Dy1 N3 C4 71.0(3) . . . . ?
N9 Dy1 N5 N6 125.5(3) . . . . ?
N9 Dy1 N5 C7 -52.8(3) . . . . ?
N9 Dy1 N7 N8 -19.4(2) . . . . ?
N9 Dy1 N7 C10 140.0(3) . . . . ?
N9 Dy1 N11 N12 50.9(2) . . . . ?
N9 Dy1 N11 C16 -144.9(3) . . . . ?
N9 N10 C15 C14 -0.4(4) . . . . ?
N9 N10 B2 N8 -63.2(4) . . . . ?
N9 N10 B2 N12 55.7(4) . . . . ?
N9 C13 C14 C15 -0.1(4) . . . . ?
N10 N9 C13 C14 -0.1(4) . . . . ?
N11 Dy1 O1 C19 -86.7(3) . . . . ?
N11 Dy1 O2 C21 84.1(3) . . . . ?
N11 Dy1 N1 N2 -172.1(2) . . . . ?
N11 Dy1 N1 C1 8.9(4) . . . . ?
N11 Dy1 N3 N4 -173.2(2) . . . . ?
N11 Dy1 N3 C4 9.8(4) . . . . ?
N11 Dy1 N5 N6 163.8(2) . . . . ?
N11 Dy1 N5 C7 -14.5(4) . . . . ?
N11 Dy1 N7 N8 53.3(2) . . . . ?
N11 Dy1 N7 C10 -147.3(3) . . . . ?
N11 Dy1 N9 N10 -49.6(2) . . . . ?
N11 Dy1 N9 C13 148.1(3) . . . . ?
N11 N12 C18 C17 0.4(4) . . . . ?
N11 N12 B2 N8 67.3(4) . . . . ?
N11 N12 B2 N10 -52.7(4) . . . . ?
N11 C16 C17 C18 0.4(4) . . . . ?
N12 N11 C16 C17 -0.2(4) . . . . ?
C1 N1 N2 C3 -0.2(4) . . . . ?
C1 N1 N2 B1 172.7(3) . . . . ?
C1 C2 C3 N2 0.1(4) . . . . ?
C3 N2 B1 N4 -126.7(4) . . . . ?
C3 N2 B1 N6 114.2(4) . . . . ?
C4 N3 N4 C6 -0.7(4) . . . . ?
C4 N3 N4 B1 179.7(3) . . . . ?
C4 C5 C6 N4 0.7(5) . . . . ?
C6 N4 B1 N2 121.4(4) . . . . ?
C6 N4 B1 N6 -120.3(4) . . . . ?
C7 N5 N6 C9 -1.1(4) . . . . ?
C7 N5 N6 B1 -176.8(3) . . . . ?
C7 C8 C9 N6 -0.7(4) . . . . ?
C9 N6 B1 N2 -116.9(4) . . . . ?
C9 N6 B1 N4 123.1(4) . . . . ?
C10 N7 N8 C12 -0.3(4) . . . . ?
C10 N7 N8 B2 174.7(3) . . . . ?
C10 C11 C12 N8 -0.1(4) . . . . ?
C12 N8 B2 N10 -115.7(4) . . . . ?
C12 N8 B2 N12 124.8(4) . . . . ?
C13 N9 N10 C15 0.3(4) . . . . ?
C13 N9 N10 B2 176.2(3) . . . . ?
C13 C14 C15 N10 0.3(4) . . . . ?
C15 N10 B2 N8 111.9(4) . . . . ?
C15 N10 B2 N12 -129.2(4) . . . . ?
C16 N11 N12 C18 -0.2(4) . . . . ?
C16 N11 N12 B2 -179.7(3) . . . . ?
C16 C17 C18 N12 -0.5(4) . . . . ?
C18 N12 B2 N8 -112.2(4) . . . . ?
C18 N12 B2 N10 127.8(4) . . . . ?
C20 C19 C21 O2 176.3(3) . . . . ?
C20 C19 C21 C20 -4.1(5) . . . 3_666 ?
C21 C19 C20 Br1 -176.1(2) . . . . ?
C21 C19 C20 C21 4.2(5) . . . 3_666 ?
B1 N2 C3 C2 -172.5(3) . . . . ?
B1 N4 C6 C5 179.6(4) . . . . ?
B1 N6 C9 C8 176.3(4) . . . . ?
B2 N8 C12 C11 -174.3(3) . . . . ?
B2 N10 C15 C14 -176.0(3) . . . . ?
B2 N12 C18 C17 180.0(3) . . . . ?

_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 0.029 0.386 0.167 35.0 1.6 ?
2 -0.029 0.614 0.833 35.0 1.6 ?
3 0.471 0.886 0.333 35.0 1.6 ?
4 0.529 0.114 0.667 35.0 2.0 ?

_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 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.518
####################################################################### 
# 
# 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 1905964'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.' 'University of Melbourne'
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
c.boskovic@unimelb.edu.au
wreed@student.unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 B4 Br2 N24 O4 Y2, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H44 B4 Br2 Cl4 N24 O4 Y2'
_chemical_formula_weight         1495.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H44 B4 Br2 Cl4 N24 O4 Y2'
_chemical_oxdiff_usercomment     'Purple plate xtal - Will'
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'
Br Br -0.2901 2.4595 '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'
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                   14.0880(4)
_cell_length_b                   15.0798(3)
_cell_length_c                   14.8048(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.921(3)
_cell_angle_gamma                90
_cell_volume                     2992.60(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12234
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.8060
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.442
_exptl_absorpt_coefficient_mu    3.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            purple
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0650
0 -1 -1 0.0650
-1 1 0 0.0475
1 -1 0 0.0475
1 1 0 0.0218
-1 -1 0 0.0218

_exptl_crystal_recrystallization_method 
'crystallized by slow evaporation of dichloromethane/ethanol'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.044
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
0.0000 1.0000 1.0000 0.0300 0.0596 -0.0174
-0.0000 -1.0000 -1.0000 -0.0300 -0.0596 0.0174
-1.0000 1.0000 0.0000 -0.0123 0.0093 -0.0691
1.0000 -1.0000 -0.0000 0.0123 -0.0093 0.0691
1.0000 1.0000 -0.0000 0.0690 0.0158 -0.0017
-1.0000 -1.0000 0.0000 -0.0690 -0.0158 0.0017

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23599
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  -7.00   0.50   38.65    --   -5.27 -55.00 -48.00  140
  2  ω    -26.00  16.00   0.50   38.65    --   -5.27 -99.00   0.00   84
  3  ω    -26.00  27.00   0.50   38.65    --   -5.27 -99.00-180.00  106
  4  ω     -7.00  63.00   0.50   38.65    --   -5.27  55.00  94.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406597000
_diffrn_orient_matrix_UB_12      0.0283756000
_diffrn_orient_matrix_UB_13      0.0016048000
_diffrn_orient_matrix_UB_21      0.0032646000
_diffrn_orient_matrix_UB_22      0.0125259000
_diffrn_orient_matrix_UB_23      0.0470281000
_diffrn_orient_matrix_UB_31      0.0337095000
_diffrn_orient_matrix_UB_32      -0.0353784000
_diffrn_orient_matrix_UB_33      0.0179425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6101
_reflns_number_total             7000
_reflns_odcompleteness_completeness 73.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.70
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.591
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.058
_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)+(0.0349P)²+2.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          
;
The OLEX2 solvent mask indicated four solvent voids in the unit cell, each
 capable of incorporating a molecule of water. The voids were essentially
 vacant.
;
_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:
 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)
;
_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 0.58310(2) 0.37020(2) 0.27586(2) 0.01183(6) Uani 1 1 d . . . . .
Br1 Br 0.42697(2) 0.67666(2) 0.35940(2) 0.01953(6) Uani 1 1 d . . . . .
O1 O 0.53038(11) 0.50289(9) 0.32968(9) 0.0146(3) Uani 1 1 d . . . . .
O2 O 0.57378(11) 0.35910(9) 0.43177(10) 0.0158(3) Uani 1 1 d . . . . .
N1 N 0.39969(13) 0.38890(11) 0.19938(12) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.33973(13) 0.32066(11) 0.15348(12) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.51641(14) 0.22318(11) 0.29408(12) 0.0181(4) Uani 1 1 d . . . . .
N4 N 0.43677(14) 0.18409(11) 0.22934(12) 0.0189(4) Uani 1 1 d . . . . .
N5 N 0.53481(13) 0.30024(11) 0.11330(12) 0.0160(3) Uani 1 1 d . . . . .
N6 N 0.45388(14) 0.24632(11) 0.07791(12) 0.0172(4) Uani 1 1 d . . . . .
N7 N 0.63605(13) 0.47584(11) 0.17804(12) 0.0146(3) Uani 1 1 d . . . . .
N8 N 0.73047(13) 0.47491(11) 0.17118(12) 0.0158(3) Uani 1 1 d . . . . .
N9 N 0.72718(13) 0.28671(11) 0.26262(12) 0.0166(3) Uani 1 1 d . . . . .
N10 N 0.80546(14) 0.32899(11) 0.24425(12) 0.0176(4) Uani 1 1 d . . . . .
N11 N 0.74130(13) 0.44275(11) 0.38169(12) 0.0157(3) Uani 1 1 d . . . . .
N12 N 0.81712(13) 0.46410(11) 0.34577(12) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.33921(16) 0.45905(14) 0.19162(15) 0.0196(4) Uani 1 1 d . . . . .
H1 H 0.360543 0.516067 0.217139 0.024 Uiso 1 1 calc R . . . .
C2 C 0.24099(17) 0.43744(15) 0.14124(15) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.184162 0.475055 0.126026 0.027 Uiso 1 1 calc R . . . .
C3 C 0.24489(16) 0.34936(15) 0.11851(15) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.189611 0.314399 0.083758 0.025 Uiso 1 1 calc R . . . .
C4 C 0.54627(17) 0.16616(14) 0.36679(15) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.600388 0.176253 0.422773 0.025 Uiso 1 1 calc R . . . .
C5 C 0.48733(18) 0.09017(15) 0.34928(17) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.493135 0.039670 0.388982 0.032 Uiso 1 1 calc R . . . .
C6 C 0.41883(18) 0.10452(15) 0.26165(17) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.367300 0.064743 0.229260 0.030 Uiso 1 1 calc R . . . .
C7 C 0.57986(17) 0.30396(14) 0.04611(14) 0.0185(4) Uani 1 1 d . . . . .
H7 H 0.639008 0.336646 0.051540 0.022 Uiso 1 1 calc R . . . .
C8 C 0.52890(17) 0.25368(14) -0.03306(15) 0.0214(4) Uani 1 1 d . . . . .
H8 H 0.545552 0.245614 -0.090011 0.026 Uiso 1 1 calc R . . . .
C9 C 0.44917(18) 0.21838(14) -0.01025(15) 0.0212(4) Uani 1 1 d . . . . .
H9 H 0.399317 0.180801 -0.049652 0.025 Uiso 1 1 calc R . . . .
C10 C 0.58194(16) 0.52582(13) 0.10576(14) 0.0164(4) Uani 1 1 d . . . . .
H10 H 0.513149 0.538865 0.093465 0.020 Uiso 1 1 calc R . . . .
C11 C 0.63968(17) 0.55607(14) 0.05114(14) 0.0195(4) Uani 1 1 d . . . . .
H11 H 0.618972 0.592025 -0.004165 0.023 Uiso 1 1 calc R . . . .
C12 C 0.73311(17) 0.52265(13) 0.09456(14) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.790157 0.531501 0.074270 0.022 Uiso 1 1 calc R . . . .
C13 C 0.73805(18) 0.20002(14) 0.24606(15) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.693911 0.154635 0.252719 0.025 Uiso 1 1 calc R . . . .
C14 C 0.82186(19) 0.18577(15) 0.21812(16) 0.0259(5) Uani 1 1 d . . . . .
H14 H 0.846012 0.130824 0.202669 0.031 Uiso 1 1 calc R . . . .
C15 C 0.86269(18) 0.26876(15) 0.21758(15) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.921357 0.281515 0.201181 0.028 Uiso 1 1 calc R . . . .
C16 C 0.76403(16) 0.48305(14) 0.46682(15) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.724508 0.479826 0.508410 0.024 Uiso 1 1 calc R . . . .
C17 C 0.85312(17) 0.53009(15) 0.48590(16) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.885581 0.563768 0.540977 0.028 Uiso 1 1 calc R . . . .
C18 C 0.88370(16) 0.51680(14) 0.40677(16) 0.0215(4) Uani 1 1 d . . . . .
H18 H 0.942113 0.540920 0.397088 0.026 Uiso 1 1 calc R . . . .
C19 C 0.51221(15) 0.50574(13) 0.40729(13) 0.0139(4) Uani 1 1 d . . . . .
C20 C 0.46898(15) 0.57757(12) 0.43998(14) 0.0144(4) Uani 1 1 d . . . . .
C21 C 0.54102(15) 0.42205(13) 0.46938(13) 0.0134(4) Uani 1 1 d . . . . .
B1 B 0.38100(18) 0.22984(15) 0.13456(16) 0.0187(5) Uani 1 1 d . . . . .
H1A H 0.324928 0.191288 0.097094 0.022 Uiso 1 1 calc R . . . .
B2 B 0.81838(19) 0.43059(16) 0.24838(17) 0.0186(5) Uani 1 1 d . . . . .
H2A H 0.883044 0.446816 0.237966 0.022 Uiso 1 1 calc R . . . .
Cl1 Cl 0.27797(8) 0.16269(5) 0.44359(8) 0.0622(3) Uani 1 1 d . . . . .
Cl2 Cl 0.26934(8) 0.33959(6) 0.36131(6) 0.0637(3) Uani 1 1 d . . . . .
C22 C 0.3096(4) 0.2744(2) 0.4625(2) 0.0697(12) Uani 1 1 d . . . . .
H22A H 0.280601 0.297973 0.510659 0.084 Uiso 1 1 calc R . . . .
H22B H 0.383050 0.279383 0.488802 0.084 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 2.3569(13) . ?
Y1 O2 2.3580(14) . ?
Y1 N1 2.4975(18) . ?
Y1 N3 2.4551(17) . ?
Y1 N5 2.5219(16) . ?
Y1 N7 2.4199(17) . ?
Y1 N9 2.4472(18) . ?
Y1 N11 2.5435(17) . ?
Br1 C20 1.8900(19) . ?
O1 C19 1.252(2) . ?
O2 C21 1.258(2) . ?
N1 N2 1.372(2) . ?
N1 C1 1.341(3) . ?
N2 C3 1.347(3) . ?
N2 B1 1.547(3) . ?
N3 N4 1.365(2) . ?
N3 C4 1.340(3) . ?
N4 C6 1.344(3) . ?
N4 B1 1.544(3) . ?
N5 N6 1.367(2) . ?
N5 C7 1.336(3) . ?
N6 C9 1.354(3) . ?
N6 B1 1.533(3) . ?
N7 N8 1.365(2) . ?
N7 C10 1.339(3) . ?
N8 C12 1.354(3) . ?
N8 B2 1.554(3) . ?
N9 N10 1.372(3) . ?
N9 C13 1.347(3) . ?
N10 C15 1.352(3) . ?
N10 B2 1.542(3) . ?
N11 N12 1.370(2) . ?
N11 C16 1.346(3) . ?
N12 C18 1.344(3) . ?
N12 B2 1.533(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(3) . ?
C19 C21 1.540(3) . ?
C20 C21 1.392(3) 3_666 ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
Cl1 C22 1.743(3) . ?
Cl2 C22 1.735(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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 67.11(5) . . ?
O1 Y1 N1 70.59(5) . . ?
O1 Y1 N3 123.95(6) . . ?
O1 Y1 N5 131.09(5) . . ?
O1 Y1 N7 80.25(5) . . ?
O1 Y1 N9 145.02(5) . . ?
O1 Y1 N11 74.58(5) . . ?
O2 Y1 N1 95.18(5) . . ?
O2 Y1 N3 71.93(5) . . ?
O2 Y1 N5 145.54(5) . . ?
O2 Y1 N7 138.84(5) . . ?
O2 Y1 N9 109.83(5) . . ?
O2 Y1 N11 74.32(5) . . ?
N1 Y1 N5 71.15(6) . . ?
N1 Y1 N11 144.97(5) . . ?
N3 Y1 N1 76.95(6) . . ?
N3 Y1 N5 74.16(6) . . ?
N3 Y1 N11 127.82(6) . . ?
N5 Y1 N11 134.08(6) . . ?
N7 Y1 N1 96.94(6) . . ?
N7 Y1 N3 149.22(6) . . ?
N7 Y1 N5 75.32(5) . . ?
N7 Y1 N9 82.81(6) . . ?
N7 Y1 N11 73.29(6) . . ?
N9 Y1 N1 142.16(6) . . ?
N9 Y1 N3 84.21(6) . . ?
N9 Y1 N5 72.25(6) . . ?
N9 Y1 N11 71.30(6) . . ?
C19 O1 Y1 120.93(12) . . ?
C21 O2 Y1 121.21(12) . . ?
N2 N1 Y1 122.24(12) . . ?
C1 N1 Y1 132.02(14) . . ?
C1 N1 N2 105.73(17) . . ?
N1 N2 B1 123.06(17) . . ?
C3 N2 N1 109.64(17) . . ?
C3 N2 B1 126.76(18) . . ?
N4 N3 Y1 124.93(13) . . ?
C4 N3 Y1 129.16(14) . . ?
C4 N3 N4 105.90(17) . . ?
N3 N4 B1 121.58(17) . . ?
C6 N4 N3 109.85(18) . . ?
C6 N4 B1 128.57(18) . . ?
N6 N5 Y1 124.26(12) . . ?
C7 N5 Y1 129.99(14) . . ?
C7 N5 N6 105.72(16) . . ?
N5 N6 B1 120.46(16) . . ?
C9 N6 N5 110.02(17) . . ?
C9 N6 B1 129.41(18) . . ?
N8 N7 Y1 121.64(12) . . ?
C10 N7 Y1 130.12(14) . . ?
C10 N7 N8 105.94(16) . . ?
N7 N8 B2 121.61(16) . . ?
C12 N8 N7 109.61(17) . . ?
C12 N8 B2 128.59(18) . . ?
N10 N9 Y1 120.94(12) . . ?
C13 N9 Y1 131.08(15) . . ?
C13 N9 N10 105.76(18) . . ?
N9 N10 B2 123.11(17) . . ?
C15 N10 N9 109.51(18) . . ?
C15 N10 B2 127.27(19) . . ?
N12 N11 Y1 120.13(12) . . ?
C16 N11 Y1 132.99(14) . . ?
C16 N11 N12 105.55(17) . . ?
N11 N12 B2 121.58(17) . . ?
C18 N12 N11 110.15(17) . . ?
C18 N12 B2 128.27(19) . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.19(19) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2 127.8 . . ?
C3 C2 C1 104.42(19) . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 109.01(19) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 H4 124.6 . . ?
N3 C4 C5 110.9(2) . . ?
C5 C4 H4 124.6 . . ?
C4 C5 H5 127.7 . . ?
C6 C5 C4 104.56(19) . . ?
C6 C5 H5 127.7 . . ?
N4 C6 C5 108.8(2) . . ?
N4 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 H7 124.3 . . ?
N5 C7 C8 111.3(2) . . ?
C8 C7 H7 124.3 . . ?
C7 C8 H8 127.7 . . ?
C9 C8 C7 104.60(19) . . ?
C9 C8 H8 127.7 . . ?
N6 C9 C8 108.35(19) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N7 C10 H10 124.5 . . ?
N7 C10 C11 111.03(19) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.6 . . ?
C12 C11 C10 104.84(18) . . ?
C12 C11 H11 127.6 . . ?
N8 C12 C11 108.57(19) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N9 C13 H13 124.4 . . ?
N9 C13 C14 111.1(2) . . ?
C14 C13 H13 124.4 . . ?
C13 C14 H14 127.6 . . ?
C15 C14 C13 104.89(19) . . ?
C15 C14 H14 127.6 . . ?
N10 C15 C14 108.7(2) . . ?
N10 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N11 C16 H16 124.5 . . ?
N11 C16 C17 111.1(2) . . ?
C17 C16 H16 124.5 . . ?
C16 C17 H17 127.7 . . ?
C18 C17 C16 104.53(19) . . ?
C18 C17 H17 127.7 . . ?
N12 C18 C17 108.7(2) . . ?
N12 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
O1 C19 C20 125.26(18) . . ?
O1 C19 C21 115.38(17) . . ?
C20 C19 C21 119.36(17) . . ?
C19 C20 Br1 118.59(14) . . ?
C21 C20 Br1 120.02(14) 3_666 . ?
C21 C20 C19 121.37(17) 3_666 . ?
O2 C21 C19 114.79(17) . . ?
O2 C21 C20 126.14(18) . 3_666 ?
C20 C21 C19 119.06(17) 3_666 . ?
N2 B1 H1A 109.8 . . ?
N4 B1 N2 110.22(17) . . ?
N4 B1 H1A 109.8 . . ?
N6 B1 N2 107.93(16) . . ?
N6 B1 N4 109.30(18) . . ?
N6 B1 H1A 109.8 . . ?
N8 B2 H2A 109.8 . . ?
N10 B2 N8 109.91(17) . . ?
N10 B2 H2A 109.8 . . ?
N12 B2 N8 108.22(17) . . ?
N12 B2 N10 109.24(17) . . ?
N12 B2 H2A 109.8 . . ?
Cl1 C22 H22A 108.7 . . ?
Cl1 C22 H22B 108.7 . . ?
Cl2 C22 Cl1 114.2(2) . . ?
Cl2 C22 H22A 108.7 . . ?
Cl2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Br1 0.95 2.93 3.638(2) 132.6 2_545 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C19 C20 -171.62(15) . . . . ?
Y1 O1 C19 C21 8.4(2) . . . . ?
Y1 O2 C21 C19 -2.1(2) . . . . ?
Y1 O2 C21 C20 179.14(16) . . . 3_666 ?
Y1 N1 N2 C3 -179.51(13) . . . . ?
Y1 N1 N2 B1 -7.3(2) . . . . ?
Y1 N1 C1 C2 179.50(14) . . . . ?
Y1 N3 N4 C6 -179.09(15) . . . . ?
Y1 N3 N4 B1 1.3(3) . . . . ?
Y1 N3 C4 C5 179.21(15) . . . . ?
Y1 N5 N6 C9 -179.02(13) . . . . ?
Y1 N5 N6 B1 4.4(2) . . . . ?
Y1 N5 C7 C8 178.69(14) . . . . ?
Y1 N7 N8 C12 163.40(13) . . . . ?
Y1 N7 N8 B2 -21.3(2) . . . . ?
Y1 N7 C10 C11 -161.56(14) . . . . ?
Y1 N9 N10 C15 -165.16(13) . . . . ?
Y1 N9 N10 B2 11.3(2) . . . . ?
Y1 N9 C13 C14 163.10(15) . . . . ?
Y1 N11 N12 C18 167.78(13) . . . . ?
Y1 N11 N12 B2 -11.3(2) . . . . ?
Y1 N11 C16 C17 -166.17(14) . . . . ?
O1 Y1 O2 C21 4.46(14) . . . . ?
O1 Y1 N1 N2 -165.31(15) . . . . ?
O1 Y1 N1 C1 15.13(18) . . . . ?
O1 Y1 N3 N4 90.66(16) . . . . ?
O1 Y1 N3 C4 -87.7(2) . . . . ?
O1 Y1 N5 N6 -85.59(15) . . . . ?
O1 Y1 N5 C7 96.48(18) . . . . ?
O1 Y1 N7 N8 129.92(14) . . . . ?
O1 Y1 N7 C10 -69.84(17) . . . . ?
O1 Y1 N9 N10 -37.04(19) . . . . ?
O1 Y1 N9 C13 162.44(15) . . . . ?
O1 Y1 N11 N12 -121.02(14) . . . . ?
O1 Y1 N11 C16 43.71(18) . . . . ?
O1 C19 C20 Br1 3.7(3) . . . . ?
O1 C19 C20 C21 -174.61(19) . . . 3_666 ?
O1 C19 C21 O2 -4.1(3) . . . . ?
O1 C19 C21 C20 174.74(18) . . . 3_666 ?
O2 Y1 O1 C19 -6.98(14) . . . . ?
O2 Y1 N1 N2 -101.80(14) . . . . ?
O2 Y1 N1 C1 78.63(19) . . . . ?
O2 Y1 N3 N4 135.19(17) . . . . ?
O2 Y1 N3 C4 -43.17(18) . . . . ?
O2 Y1 N5 N6 25.4(2) . . . . ?
O2 Y1 N5 C7 -152.49(15) . . . . ?
O2 Y1 N7 N8 92.68(15) . . . . ?
O2 Y1 N7 C10 -107.08(17) . . . . ?
O2 Y1 N9 N10 -115.16(14) . . . . ?
O2 Y1 N9 C13 84.32(18) . . . . ?
O2 Y1 N11 N12 168.96(14) . . . . ?
O2 Y1 N11 C16 -26.31(18) . . . . ?
N1 Y1 O1 C19 97.66(15) . . . . ?
N1 Y1 O2 C21 -61.94(15) . . . . ?
N1 Y1 N3 N4 35.22(16) . . . . ?
N1 Y1 N3 C4 -143.1(2) . . . . ?
N1 Y1 N5 N6 -45.37(14) . . . . ?
N1 Y1 N5 C7 136.70(18) . . . . ?
N1 Y1 N7 N8 -161.21(14) . . . . ?
N1 Y1 N7 C10 -0.97(18) . . . . ?
N1 Y1 N9 N10 116.46(14) . . . . ?
N1 Y1 N9 C13 -44.1(2) . . . . ?
N1 Y1 N11 N12 -114.76(14) . . . . ?
N1 Y1 N11 C16 50.0(2) . . . . ?
N1 N2 C3 C2 -0.1(2) . . . . ?
N1 N2 B1 N4 62.2(2) . . . . ?
N1 N2 B1 N6 -57.1(2) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
N2 N1 C1 C2 -0.1(2) . . . . ?
N3 Y1 O1 C19 39.38(17) . . . . ?
N3 Y1 O2 C21 -136.38(16) . . . . ?
N3 Y1 N1 N2 -31.73(14) . . . . ?
N3 Y1 N1 C1 148.71(19) . . . . ?
N3 Y1 N5 N6 35.93(14) . . . . ?
N3 Y1 N5 C7 -142.00(18) . . . . ?
N3 Y1 N7 N8 -85.11(18) . . . . ?
N3 Y1 N7 C10 75.1(2) . . . . ?
N3 Y1 N9 N10 176.43(14) . . . . ?
N3 Y1 N9 C13 15.92(18) . . . . ?
N3 Y1 N11 N12 117.70(13) . . . . ?
N3 Y1 N11 C16 -77.6(2) . . . . ?
N3 N4 C6 C5 0.1(3) . . . . ?
N3 N4 B1 N2 -58.6(3) . . . . ?
N3 N4 B1 N6 59.9(2) . . . . ?
N3 C4 C5 C6 -0.6(3) . . . . ?
N4 N3 C4 C5 0.6(3) . . . . ?
N5 Y1 O1 C19 138.04(14) . . . . ?
N5 Y1 O2 C21 -125.76(15) . . . . ?
N5 Y1 N1 N2 45.75(14) . . . . ?
N5 Y1 N1 C1 -133.81(19) . . . . ?
N5 Y1 N3 N4 -38.58(15) . . . . ?
N5 Y1 N3 C4 143.1(2) . . . . ?
N5 Y1 N7 N8 -92.82(14) . . . . ?
N5 Y1 N7 C10 67.42(17) . . . . ?
N5 Y1 N9 N10 101.24(14) . . . . ?
N5 Y1 N9 C13 -59.28(17) . . . . ?
N5 Y1 N11 N12 11.99(17) . . . . ?
N5 Y1 N11 C16 176.72(17) . . . . ?
N5 N6 C9 C8 0.6(2) . . . . ?
N5 N6 B1 N2 57.8(2) . . . . ?
N5 N6 B1 N4 -62.0(2) . . . . ?
N5 C7 C8 C9 -0.1(2) . . . . ?
N6 N5 C7 C8 0.5(2) . . . . ?
N7 Y1 O1 C19 -161.36(15) . . . . ?
N7 Y1 O2 C21 44.80(18) . . . . ?
N7 Y1 N1 N2 117.61(14) . . . . ?
N7 Y1 N1 C1 -61.95(19) . . . . ?
N7 Y1 N3 N4 -46.3(2) . . . . ?
N7 Y1 N3 C4 135.31(18) . . . . ?
N7 Y1 N5 N6 -148.16(16) . . . . ?
N7 Y1 N5 C7 33.91(17) . . . . ?
N7 Y1 N9 N10 24.40(14) . . . . ?
N7 Y1 N9 C13 -136.11(18) . . . . ?
N7 Y1 N11 N12 -36.79(13) . . . . ?
N7 Y1 N11 C16 127.94(19) . . . . ?
N7 N8 C12 C11 0.6(2) . . . . ?
N7 N8 B2 N10 70.2(2) . . . . ?
N7 N8 B2 N12 -49.0(2) . . . . ?
N7 C10 C11 C12 -0.7(2) . . . . ?
N8 N7 C10 C11 1.0(2) . . . . ?
N9 Y1 O1 C19 -99.21(16) . . . . ?
N9 Y1 O2 C21 146.94(14) . . . . ?
N9 Y1 N1 N2 30.42(19) . . . . ?
N9 Y1 N1 C1 -149.14(17) . . . . ?
N9 Y1 N3 N4 -111.74(16) . . . . ?
N9 Y1 N3 C4 69.90(19) . . . . ?
N9 Y1 N5 N6 124.82(16) . . . . ?
N9 Y1 N5 C7 -53.10(17) . . . . ?
N9 Y1 N7 N8 -19.35(14) . . . . ?
N9 Y1 N7 C10 140.89(18) . . . . ?
N9 Y1 N11 N12 51.12(13) . . . . ?
N9 Y1 N11 C16 -144.15(19) . . . . ?
N9 N10 C15 C14 0.1(2) . . . . ?
N9 N10 B2 N8 -63.8(2) . . . . ?
N9 N10 B2 N12 54.8(2) . . . . ?
N9 C13 C14 C15 -0.3(3) . . . . ?
N10 N9 C13 C14 0.4(2) . . . . ?
N11 Y1 O1 C19 -86.15(15) . . . . ?
N11 Y1 O2 C21 84.02(15) . . . . ?
N11 Y1 N1 N2 -171.71(12) . . . . ?
N11 Y1 N1 C1 8.7(2) . . . . ?
N11 Y1 N3 N4 -172.63(14) . . . . ?
N11 Y1 N3 C4 9.0(2) . . . . ?
N11 Y1 N5 N6 163.70(13) . . . . ?
N11 Y1 N5 C7 -14.2(2) . . . . ?
N11 Y1 N7 N8 53.22(14) . . . . ?
N11 Y1 N7 C10 -146.53(18) . . . . ?
N11 Y1 N9 N10 -50.34(14) . . . . ?
N11 Y1 N9 C13 149.15(19) . . . . ?
N11 N12 C18 C17 1.0(2) . . . . ?
N11 N12 B2 N8 66.9(2) . . . . ?
N11 N12 B2 N10 -52.7(2) . . . . ?
N11 C16 C17 C18 0.4(3) . . . . ?
N12 N11 C16 C17 0.2(2) . . . . ?
C1 N1 N2 C3 0.2(2) . . . . ?
C1 N1 N2 B1 172.31(18) . . . . ?
C1 C2 C3 N2 0.1(2) . . . . ?
C3 N2 B1 N4 -127.1(2) . . . . ?
C3 N2 B1 N6 113.6(2) . . . . ?
C4 N3 N4 C6 -0.4(2) . . . . ?
C4 N3 N4 B1 -180.0(2) . . . . ?
C4 C5 C6 N4 0.3(3) . . . . ?
C6 N4 B1 N2 121.9(2) . . . . ?
C6 N4 B1 N6 -119.6(2) . . . . ?
C7 N5 N6 C9 -0.7(2) . . . . ?
C7 N5 N6 B1 -177.25(18) . . . . ?
C7 C8 C9 N6 -0.3(2) . . . . ?
C9 N6 B1 N2 -118.0(2) . . . . ?
C9 N6 B1 N4 122.1(2) . . . . ?
C10 N7 N8 C12 -1.0(2) . . . . ?
C10 N7 N8 B2 174.27(18) . . . . ?
C10 C11 C12 N8 0.0(2) . . . . ?
C12 N8 B2 N10 -115.5(2) . . . . ?
C12 N8 B2 N12 125.3(2) . . . . ?
C13 N9 N10 C15 -0.3(2) . . . . ?
C13 N9 N10 B2 176.13(18) . . . . ?
C13 C14 C15 N10 0.1(2) . . . . ?
C15 N10 B2 N8 112.0(2) . . . . ?
C15 N10 B2 N12 -129.4(2) . . . . ?
C16 N11 N12 C18 -0.7(2) . . . . ?
C16 N11 N12 B2 -179.81(18) . . . . ?
C16 C17 C18 N12 -0.8(2) . . . . ?
C18 N12 B2 N8 -112.0(2) . . . . ?
C18 N12 B2 N10 128.3(2) . . . . ?
C20 C19 C21 O2 175.95(18) . . . . ?
C20 C19 C21 C20 -5.2(3) . . . 3_666 ?
C21 C19 C20 Br1 -176.27(14) . . . . ?
C21 C19 C20 C21 5.4(3) . . . 3_666 ?
B1 N2 C3 C2 -171.93(19) . . . . ?
B1 N4 C6 C5 179.6(2) . . . . ?
B1 N6 C9 C8 176.8(2) . . . . ?
B2 N8 C12 C11 -174.24(19) . . . . ?
B2 N10 C15 C14 -176.14(19) . . . . ?
B2 N12 C18 C17 -179.99(19) . . . . ?

_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 0.029 0.388 0.165 35.8 0.9 ?
2 -0.029 0.612 0.835 35.8 1.6 ?
3 0.471 0.888 0.335 35.8 0.9 ?
4 0.529 0.112 0.665 35.8 1.5 ?

_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 3.764
_oxdiff_exptl_absorpt_empirical_full_min 0.578
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1905963'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.' 'University of Melbourne'
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
c.boskovic@unimelb.edu.au
wreed@student.unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        
'bis(bis(tri(1H-pyrazol-1-yl)hydroborate)u-2,5difluoro-3,6-dihydroxy-1,4-benzoquinone diyttrium'
_chemical_formula_moiety         '(C42 H40 B4 Y2 F2 N24 O4),(H2 O)'
_chemical_formula_sum            'C42 H42 B4 F2 N24 O5 Y2'
_chemical_formula_weight         1222.05
_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'
F F 0.0171 0.0103 '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                   11.780(2)
_cell_length_b                   18.470(4)
_cell_length_c                   12.240(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.13(3)
_cell_angle_gamma                90
_cell_volume                     2582.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.78
_cell_measurement_theta_min      1.10
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1236
_exptl_crystal_preparation       'Reaction in DCM/EtOH'
_exptl_crystal_recrystallization_method 
'crystallized by slow evaporation of dichloromethane/ethanol'
_exptl_crystal_size_max          0.026
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.009
_exptl_special_details           
;
 _exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max were

 not able to be calculated from ABSORP.cbf, used by XDS. Accordingly, the 

 values calculated by SHELX were used:



     _shelx_estimated_absorpt_T_max

     _shelx_estimated_absorpt_T_min
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            84085
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  'ADSC Qantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710900
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4896
_reflns_number_total             6410
_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       'AS QEQUI'
_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         0.585
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0193(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.011
_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)+(0.0811P)²+0.7173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          
'The OLEX2 solvent mask indicated four solvent voids in the unit cell, each capable of incorporating a molecule of water, which was 50% occupied. One molecule of water per dimer, two molecules per unit cell'
_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)
;
_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 0.44055(2) 0.33773(2) 0.73176(2) 0.03182(11) Uani 1 1 d . . . . .
F1 F 0.62733(17) 0.58335(10) 0.67844(14) 0.0428(4) Uani 1 1 d . . . . .
O1 O 0.53008(18) 0.45023(11) 0.71243(15) 0.0358(4) Uani 1 1 d . . . . .
O2 O 0.40535(18) 0.37389(11) 0.54340(16) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.6415(2) 0.31135(15) 0.7040(2) 0.0379(5) Uani 1 1 d . . . . .
N2 N 0.6834(2) 0.24211(15) 0.7035(2) 0.0382(5) Uani 1 1 d . . . . .
N3 N 0.4161(2) 0.22825(14) 0.6137(2) 0.0374(5) Uani 1 1 d . . . . .
N4 N 0.4967(2) 0.17321(14) 0.6292(2) 0.0362(5) Uani 1 1 d . . . . .
N5 N 0.5250(2) 0.23853(14) 0.8660(2) 0.0367(5) Uani 1 1 d . . . . .
N6 N 0.5853(2) 0.18098(14) 0.8377(2) 0.0365(5) Uani 1 1 d . . . . .
N7 N 0.4626(2) 0.38838(14) 0.9185(2) 0.0362(5) Uani 1 1 d . . . . .
N8 N 0.3706(2) 0.40224(14) 0.9652(2) 0.0366(5) Uani 1 1 d . . . . .
N9 N 0.2706(2) 0.28275(13) 0.7842(2) 0.0349(5) Uani 1 1 d . . . . .
N10 N 0.2143(2) 0.31585(15) 0.8570(2) 0.0379(5) Uani 1 1 d . . . . .
N11 N 0.2826(2) 0.43441(14) 0.7113(2) 0.0364(5) Uani 1 1 d . . . . .
N12 N 0.2226(2) 0.44380(14) 0.7925(2) 0.0396(6) Uani 1 1 d . . . . .
C1 C 0.7257(3) 0.3549(2) 0.6827(3) 0.0442(7) Uani 1 1 d . . . . .
H1 H 0.720482 0.406140 0.676883 0.053 Uiso 1 1 calc R . . . .
C2 C 0.8213(3) 0.3141(2) 0.6704(3) 0.0510(8) Uani 1 1 d . . . . .
H2 H 0.892056 0.331469 0.655758 0.061 Uiso 1 1 calc R . . . .
C3 C 0.7916(3) 0.2434(2) 0.6838(3) 0.0454(7) Uani 1 1 d . . . . .
H3 H 0.838960 0.202314 0.679904 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3349(3) 0.21190(19) 0.5196(3) 0.0420(7) Uani 1 1 d . . . . .
H4 H 0.268808 0.241140 0.487475 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3605(3) 0.1462(2) 0.4752(3) 0.0443(7) Uani 1 1 d . . . . .
H5 H 0.316433 0.122222 0.409861 0.053 Uiso 1 1 calc R . . . .
C6 C 0.4632(3) 0.12348(18) 0.5462(3) 0.0415(7) Uani 1 1 d . . . . .
H6 H 0.504023 0.080150 0.538549 0.050 Uiso 1 1 calc R . . . .
C7 C 0.6135(3) 0.13439(18) 0.9246(3) 0.0393(6) Uani 1 1 d . . . . .
H7 H 0.655557 0.090394 0.925657 0.047 Uiso 1 1 calc R . . . .
C8 C 0.5710(3) 0.16137(17) 1.0121(3) 0.0399(7) Uani 1 1 d . . . . .
H8 H 0.577862 0.140387 1.084307 0.048 Uiso 1 1 calc R . . . .
C9 C 0.5165(3) 0.22542(18) 0.9718(2) 0.0386(6) Uani 1 1 d . . . . .
H9 H 0.478016 0.256295 1.013337 0.046 Uiso 1 1 calc R . . . .
C10 C 0.5595(3) 0.40392(17) 0.9993(3) 0.0396(7) Uani 1 1 d . . . . .
H10 H 0.637113 0.399557 0.990555 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5310(3) 0.42711(18) 1.0969(3) 0.0440(7) Uani 1 1 d . . . . .
H11 H 0.583228 0.440677 1.166043 0.053 Uiso 1 1 calc R . . . .
C12 C 0.4110(3) 0.42619(17) 1.0720(2) 0.0419(7) Uani 1 1 d . . . . .
H12 H 0.364036 0.440069 1.121508 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2234(3) 0.21684(17) 0.7655(3) 0.0412(7) Uani 1 1 d . . . . .
H13 H 0.245659 0.181557 0.718256 0.049 Uiso 1 1 calc R . . . .
C14 C 0.1369(3) 0.2064(2) 0.8244(3) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.089964 0.164685 0.825312 0.057 Uiso 1 1 calc R . . . .
C15 C 0.1356(3) 0.27090(19) 0.8811(3) 0.0452(7) Uani 1 1 d . . . . .
H15 H 0.086112 0.281555 0.929713 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2459(3) 0.48879(18) 0.6371(3) 0.0412(7) Uani 1 1 d . . . . .
H16 H 0.274217 0.496746 0.571763 0.049 Uiso 1 1 calc R . . . .
C17 C 0.1627(3) 0.53114(19) 0.6674(3) 0.0483(8) Uani 1 1 d . . . . .
H17 H 0.122594 0.571670 0.628291 0.058 Uiso 1 1 calc R . . . .
C18 C 0.1506(3) 0.50186(19) 0.7667(3) 0.0482(8) Uani 1 1 d . . . . .
H18 H 0.099975 0.519377 0.810431 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5188(2) 0.47714(16) 0.6159(2) 0.0330(6) Uani 1 1 d . . . . .
C20 C 0.5647(3) 0.54299(16) 0.5923(2) 0.0346(6) Uani 1 1 d . . . . .
C21 C 0.4485(2) 0.43157(16) 0.5174(2) 0.0335(6) Uani 1 1 d . . . . .
B1 B 0.6121(3) 0.17535(19) 0.7219(3) 0.0386(7) Uani 1 1 d . . . . .
H1A H 0.658244 0.130375 0.718230 0.046 Uiso 1 1 calc R . . . .
B2 B 0.2422(3) 0.3945(2) 0.8968(3) 0.0400(7) Uani 1 1 d . . . . .
H2A H 0.188538 0.409638 0.944532 0.048 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 2.368(2) . ?
Y1 O2 2.338(2) . ?
Y1 N1 2.520(3) . ?
Y1 N3 2.461(3) . ?
Y1 N5 2.499(3) . ?
Y1 N7 2.425(2) . ?
Y1 N9 2.465(3) . ?
Y1 N11 2.547(3) . ?
F1 C20 1.354(3) . ?
O1 C19 1.258(3) . ?
O2 C21 1.255(3) . ?
N1 N2 1.372(4) . ?
N1 C1 1.351(4) . ?
N2 C3 1.354(4) . ?
N2 B1 1.540(4) . ?
N3 N4 1.372(3) . ?
N3 C4 1.340(4) . ?
N4 C6 1.355(4) . ?
N4 B1 1.544(4) . ?
N5 N6 1.369(4) . ?
N5 C9 1.345(4) . ?
N6 C7 1.346(4) . ?
N6 B1 1.528(5) . ?
N7 N8 1.367(3) . ?
N7 C10 1.346(4) . ?
N8 C12 1.351(4) . ?
N8 B2 1.546(4) . ?
N9 N10 1.376(3) . ?
N9 C13 1.335(4) . ?
N10 C15 1.331(4) . ?
N10 B2 1.542(5) . ?
N11 N12 1.363(4) . ?
N11 C16 1.353(4) . ?
N12 C18 1.356(4) . ?
N12 B2 1.539(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.393(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 C21 1.537(4) . ?
C20 C21 1.394(4) 3_666 ?
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 N1 72.55(8) . . ?
O1 Y1 N3 130.80(8) . . ?
O1 Y1 N5 126.40(8) . . ?
O1 Y1 N7 78.92(8) . . ?
O1 Y1 N9 142.86(8) . . ?
O1 Y1 N11 73.00(8) . . ?
O2 Y1 O1 68.10(7) . . ?
O2 Y1 N1 82.45(8) . . ?
O2 Y1 N3 71.85(8) . . ?
O2 Y1 N5 143.49(8) . . ?
O2 Y1 N7 140.52(8) . . ?
O2 Y1 N9 114.50(8) . . ?
O2 Y1 N11 75.74(8) . . ?
N1 Y1 N11 144.13(9) . . ?
N3 Y1 N1 75.00(9) . . ?
N3 Y1 N5 75.78(8) . . ?
N3 Y1 N9 80.12(9) . . ?
N3 Y1 N11 122.71(8) . . ?
N5 Y1 N1 73.18(8) . . ?
N5 Y1 N11 137.93(8) . . ?
N7 Y1 N1 108.29(9) . . ?
N7 Y1 N3 147.24(8) . . ?
N7 Y1 N5 74.30(9) . . ?
N7 Y1 N9 79.65(8) . . ?
N7 Y1 N11 74.30(8) . . ?
N9 Y1 N1 143.59(9) . . ?
N9 Y1 N5 75.23(8) . . ?
N9 Y1 N11 72.18(8) . . ?
C19 O1 Y1 119.54(18) . . ?
C21 O2 Y1 120.51(17) . . ?
N2 N1 Y1 122.14(19) . . ?
C1 N1 Y1 132.0(2) . . ?
C1 N1 N2 105.8(3) . . ?
N1 N2 B1 122.4(2) . . ?
C3 N2 N1 109.9(3) . . ?
C3 N2 B1 127.7(3) . . ?
N4 N3 Y1 123.32(18) . . ?
C4 N3 Y1 130.3(2) . . ?
C4 N3 N4 106.1(3) . . ?
N3 N4 B1 122.6(2) . . ?
C6 N4 N3 109.5(3) . . ?
C6 N4 B1 127.7(3) . . ?
N6 N5 Y1 123.40(18) . . ?
C9 N5 Y1 130.8(2) . . ?
C9 N5 N6 105.6(2) . . ?
N5 N6 B1 121.7(2) . . ?
C7 N6 N5 109.8(3) . . ?
C7 N6 B1 128.5(3) . . ?
N8 N7 Y1 123.57(17) . . ?
C10 N7 Y1 130.7(2) . . ?
C10 N7 N8 105.6(2) . . ?
N7 N8 B2 121.8(2) . . ?
C12 N8 N7 109.8(3) . . ?
C12 N8 B2 128.4(3) . . ?
N10 N9 Y1 122.38(18) . . ?
C13 N9 Y1 131.5(2) . . ?
C13 N9 N10 105.6(3) . . ?
N9 N10 B2 121.6(3) . . ?
C15 N10 N9 109.8(3) . . ?
C15 N10 B2 128.6(3) . . ?
N12 N11 Y1 120.93(17) . . ?
C16 N11 Y1 133.8(2) . . ?
C16 N11 N12 104.9(2) . . ?
N11 N12 B2 122.0(2) . . ?
C18 N12 N11 109.7(3) . . ?
C18 N12 B2 128.3(3) . . ?
N1 C1 H1 124.8 . . ?
N1 C1 C2 110.5(3) . . ?
C2 C1 H1 124.8 . . ?
C1 C2 H2 127.3 . . ?
C3 C2 C1 105.4(3) . . ?
C3 C2 H2 127.3 . . ?
N2 C3 C2 108.5(3) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
N3 C4 H4 124.6 . . ?
N3 C4 C5 110.7(3) . . ?
C5 C4 H4 124.6 . . ?
C4 C5 H5 127.4 . . ?
C6 C5 C4 105.1(3) . . ?
C6 C5 H5 127.4 . . ?
N4 C6 C5 108.6(3) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N6 C7 H7 125.8 . . ?
N6 C7 C8 108.4(3) . . ?
C8 C7 H7 125.8 . . ?
C7 C8 H8 127.6 . . ?
C9 C8 C7 104.9(3) . . ?
C9 C8 H8 127.6 . . ?
N5 C9 C8 111.2(3) . . ?
N5 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
N7 C10 H10 124.5 . . ?
N7 C10 C11 111.1(3) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.5 . . ?
C12 C11 C10 104.9(3) . . ?
C12 C11 H11 127.5 . . ?
N8 C12 C11 108.6(3) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N9 C13 H13 124.4 . . ?
N9 C13 C14 111.3(3) . . ?
C14 C13 H13 124.4 . . ?
C13 C14 H14 128.1 . . ?
C15 C14 C13 103.8(3) . . ?
C15 C14 H14 128.1 . . ?
N10 C15 C14 109.5(3) . . ?
N10 C15 H15 125.3 . . ?
C14 C15 H15 125.3 . . ?
N11 C16 H16 124.1 . . ?
N11 C16 C17 111.9(3) . . ?
C17 C16 H16 124.1 . . ?
C16 C17 H17 127.7 . . ?
C18 C17 C16 104.5(3) . . ?
C18 C17 H17 127.7 . . ?
N12 C18 C17 108.9(3) . . ?
N12 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
O1 C19 C20 125.8(3) . . ?
O1 C19 C21 115.7(3) . . ?
C20 C19 C21 118.5(2) . . ?
F1 C20 C19 119.0(2) . . ?
F1 C20 C21 118.4(3) . 3_666 ?
C19 C20 C21 122.5(3) . 3_666 ?
O2 C21 C19 116.1(2) . . ?
O2 C21 C20 125.0(3) . 3_666 ?
C20 C21 C19 118.9(3) 3_666 . ?
N2 B1 N4 109.1(3) . . ?
N2 B1 H1A 109.6 . . ?
N4 B1 H1A 109.6 . . ?
N6 B1 N2 109.0(3) . . ?
N6 B1 N4 109.8(3) . . ?
N6 B1 H1A 109.6 . . ?
N8 B2 H2A 109.4 . . ?
N10 B2 N8 111.3(3) . . ?
N10 B2 H2A 109.4 . . ?
N12 B2 N8 108.9(3) . . ?
N12 B2 N10 108.6(3) . . ?
N12 B2 H2A 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C19 C20 178.9(2) . . . . ?
Y1 O1 C19 C21 -1.6(3) . . . . ?
Y1 O2 C21 C19 -2.9(3) . . . . ?
Y1 O2 C21 C20 178.4(2) . . . 3_666 ?
Y1 N1 N2 C3 178.2(2) . . . . ?
Y1 N1 N2 B1 -1.2(3) . . . . ?
Y1 N1 C1 C2 -178.0(2) . . . . ?
Y1 N3 N4 C6 -175.3(2) . . . . ?
Y1 N3 N4 B1 -0.9(4) . . . . ?
Y1 N3 C4 C5 174.9(2) . . . . ?
Y1 N5 N6 C7 -176.18(19) . . . . ?
Y1 N5 N6 B1 3.7(4) . . . . ?
Y1 N5 C9 C8 175.9(2) . . . . ?
Y1 N7 N8 C12 176.41(19) . . . . ?
Y1 N7 N8 B2 -7.0(4) . . . . ?
Y1 N7 C10 C11 -175.3(2) . . . . ?
Y1 N9 N10 C15 -172.5(2) . . . . ?
Y1 N9 N10 B2 9.2(4) . . . . ?
Y1 N9 C13 C14 171.8(2) . . . . ?
Y1 N11 N12 C18 175.1(2) . . . . ?
Y1 N11 N12 B2 -3.2(4) . . . . ?
Y1 N11 C16 C17 -174.7(2) . . . . ?
O1 Y1 O2 C21 1.6(2) . . . . ?
O1 Y1 N1 N2 179.1(2) . . . . ?
O1 Y1 N1 C1 -4.3(3) . . . . ?
O1 Y1 N3 N4 89.5(2) . . . . ?
O1 Y1 N3 C4 -83.2(3) . . . . ?
O1 Y1 N5 N6 -94.9(2) . . . . ?
O1 Y1 N5 C9 90.5(3) . . . . ?
O1 Y1 N7 N8 119.4(2) . . . . ?
O1 Y1 N7 C10 -65.7(3) . . . . ?
O1 Y1 N9 N10 -26.8(3) . . . . ?
O1 Y1 N9 C13 162.9(2) . . . . ?
O1 Y1 N11 N12 -121.9(2) . . . . ?
O1 Y1 N11 C16 50.5(3) . . . . ?
O1 C19 C20 F1 -0.2(5) . . . . ?
O1 C19 C20 C21 178.1(3) . . . 3_666 ?
O1 C19 C21 O2 3.0(4) . . . . ?
O1 C19 C21 C20 -178.2(3) . . . 3_666 ?
O2 Y1 O1 C19 0.2(2) . . . . ?
O2 Y1 N1 N2 -111.6(2) . . . . ?
O2 Y1 N1 C1 65.0(3) . . . . ?
O2 Y1 N3 N4 126.2(2) . . . . ?
O2 Y1 N3 C4 -46.4(3) . . . . ?
O2 Y1 N5 N6 7.6(3) . . . . ?
O2 Y1 N5 C9 -166.9(2) . . . . ?
O2 Y1 N7 N8 86.1(2) . . . . ?
O2 Y1 N7 C10 -99.0(3) . . . . ?
O2 Y1 N9 N10 -112.3(2) . . . . ?
O2 Y1 N9 C13 77.4(3) . . . . ?
O2 Y1 N11 N12 167.0(2) . . . . ?
O2 Y1 N11 C16 -20.6(3) . . . . ?
N1 Y1 O1 C19 88.9(2) . . . . ?
N1 Y1 O2 C21 -72.6(2) . . . . ?
N1 Y1 N3 N4 39.4(2) . . . . ?
N1 Y1 N3 C4 -133.3(3) . . . . ?
N1 Y1 N5 N6 -42.7(2) . . . . ?
N1 Y1 N5 C9 142.8(3) . . . . ?
N1 Y1 N7 N8 -173.3(2) . . . . ?
N1 Y1 N7 C10 1.6(3) . . . . ?
N1 Y1 N9 N10 135.7(2) . . . . ?
N1 Y1 N9 C13 -34.6(3) . . . . ?
N1 Y1 N11 N12 -138.6(2) . . . . ?
N1 Y1 N11 C16 33.8(3) . . . . ?
N1 N2 C3 C2 -0.4(4) . . . . ?
N1 N2 B1 N4 59.8(4) . . . . ?
N1 N2 B1 N6 -60.1(3) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
N2 N1 C1 C2 -0.9(4) . . . . ?
N3 Y1 O1 C19 38.0(2) . . . . ?
N3 Y1 O2 C21 -149.2(2) . . . . ?
N3 Y1 N1 N2 -38.4(2) . . . . ?
N3 Y1 N1 C1 138.2(3) . . . . ?
N3 Y1 N5 N6 35.6(2) . . . . ?
N3 Y1 N5 C9 -138.9(3) . . . . ?
N3 Y1 N7 N8 -82.8(3) . . . . ?
N3 Y1 N7 C10 92.2(3) . . . . ?
N3 Y1 N9 N10 -177.0(2) . . . . ?
N3 Y1 N9 C13 12.6(3) . . . . ?
N3 Y1 N11 N12 110.0(2) . . . . ?
N3 Y1 N11 C16 -77.5(3) . . . . ?
N3 N4 C6 C5 0.5(4) . . . . ?
N3 N4 B1 N2 -59.4(4) . . . . ?
N3 N4 B1 N6 59.9(4) . . . . ?
N3 C4 C5 C6 -1.0(4) . . . . ?
N4 N3 C4 C5 1.3(4) . . . . ?
N5 Y1 O1 C19 141.5(2) . . . . ?
N5 Y1 O2 C21 -120.5(2) . . . . ?
N5 Y1 N1 N2 40.9(2) . . . . ?
N5 Y1 N1 C1 -142.5(3) . . . . ?
N5 Y1 N3 N4 -36.7(2) . . . . ?
N5 Y1 N3 C4 150.7(3) . . . . ?
N5 Y1 N7 N8 -107.5(2) . . . . ?
N5 Y1 N7 C10 67.4(3) . . . . ?
N5 Y1 N9 N10 105.2(2) . . . . ?
N5 Y1 N9 C13 -65.1(3) . . . . ?
N5 Y1 N11 N12 4.0(3) . . . . ?
N5 Y1 N11 C16 176.4(2) . . . . ?
N5 N6 C7 C8 0.1(3) . . . . ?
N5 N6 B1 N2 58.6(3) . . . . ?
N5 N6 B1 N4 -60.9(4) . . . . ?
N6 N5 C9 C8 0.7(3) . . . . ?
N6 C7 C8 C9 0.3(4) . . . . ?
N7 Y1 O1 C19 -157.7(2) . . . . ?
N7 Y1 O2 C21 37.1(3) . . . . ?
N7 Y1 N1 N2 107.5(2) . . . . ?
N7 Y1 N1 C1 -75.9(3) . . . . ?
N7 Y1 N3 N4 -61.2(3) . . . . ?
N7 Y1 N3 C4 126.1(3) . . . . ?
N7 Y1 N5 N6 -157.9(2) . . . . ?
N7 Y1 N5 C9 27.6(3) . . . . ?
N7 Y1 N9 N10 28.9(2) . . . . ?
N7 Y1 N9 C13 -141.5(3) . . . . ?
N7 Y1 N11 N12 -39.0(2) . . . . ?
N7 Y1 N11 C16 133.4(3) . . . . ?
N7 N8 C12 C11 -1.0(4) . . . . ?
N7 N8 B2 N10 62.1(4) . . . . ?
N7 N8 B2 N12 -57.5(4) . . . . ?
N7 C10 C11 C12 -0.9(4) . . . . ?
N8 N7 C10 C11 0.3(3) . . . . ?
N9 Y1 O1 C19 -101.9(2) . . . . ?
N9 Y1 O2 C21 141.2(2) . . . . ?
N9 Y1 N1 N2 10.1(3) . . . . ?
N9 Y1 N1 C1 -173.3(2) . . . . ?
N9 Y1 N3 N4 -113.8(2) . . . . ?
N9 Y1 N3 C4 73.6(3) . . . . ?
N9 Y1 N5 N6 119.0(2) . . . . ?
N9 Y1 N5 C9 -55.6(3) . . . . ?
N9 Y1 N7 N8 -30.1(2) . . . . ?
N9 Y1 N7 C10 144.8(3) . . . . ?
N9 Y1 N11 N12 44.9(2) . . . . ?
N9 Y1 N11 C16 -142.7(3) . . . . ?
N9 N10 C15 C14 -0.2(4) . . . . ?
N9 N10 B2 N8 -63.0(4) . . . . ?
N9 N10 B2 N12 56.8(4) . . . . ?
N9 C13 C14 C15 -0.4(4) . . . . ?
N10 N9 C13 C14 0.3(4) . . . . ?
N11 Y1 O1 C19 -80.9(2) . . . . ?
N11 Y1 O2 C21 78.7(2) . . . . ?
N11 Y1 N1 N2 -164.18(18) . . . . ?
N11 Y1 N1 C1 12.4(3) . . . . ?
N11 Y1 N3 N4 -175.0(2) . . . . ?
N11 Y1 N3 C4 12.3(3) . . . . ?
N11 Y1 N5 N6 159.10(19) . . . . ?
N11 Y1 N5 C9 -15.4(3) . . . . ?
N11 Y1 N7 N8 44.2(2) . . . . ?
N11 Y1 N7 C10 -140.9(3) . . . . ?
N11 Y1 N9 N10 -47.8(2) . . . . ?
N11 Y1 N9 C13 141.9(3) . . . . ?
N11 N12 C18 C17 0.1(4) . . . . ?
N11 N12 B2 N8 62.0(4) . . . . ?
N11 N12 B2 N10 -59.3(4) . . . . ?
N11 C16 C17 C18 1.5(4) . . . . ?
N12 N11 C16 C17 -1.4(4) . . . . ?
C1 N1 N2 C3 0.8(3) . . . . ?
C1 N1 N2 B1 -178.6(3) . . . . ?
C1 C2 C3 N2 -0.1(4) . . . . ?
C3 N2 B1 N4 -119.4(3) . . . . ?
C3 N2 B1 N6 120.7(3) . . . . ?
C4 N3 N4 C6 -1.1(3) . . . . ?
C4 N3 N4 B1 173.3(3) . . . . ?
C4 C5 C6 N4 0.3(4) . . . . ?
C6 N4 B1 N2 113.9(3) . . . . ?
C6 N4 B1 N6 -126.7(3) . . . . ?
C7 N6 B1 N2 -121.6(3) . . . . ?
C7 N6 B1 N4 119.0(3) . . . . ?
C7 C8 C9 N5 -0.6(4) . . . . ?
C9 N5 N6 C7 -0.5(3) . . . . ?
C9 N5 N6 B1 179.4(3) . . . . ?
C10 N7 N8 C12 0.4(3) . . . . ?
C10 N7 N8 B2 177.0(3) . . . . ?
C10 C11 C12 N8 1.1(4) . . . . ?
C12 N8 B2 N10 -121.9(3) . . . . ?
C12 N8 B2 N12 118.5(3) . . . . ?
C13 N9 N10 C15 0.0(3) . . . . ?
C13 N9 N10 B2 -178.3(3) . . . . ?
C13 C14 C15 N10 0.3(4) . . . . ?
C15 N10 B2 N8 119.1(3) . . . . ?
C15 N10 B2 N12 -121.1(3) . . . . ?
C16 N11 N12 C18 0.8(3) . . . . ?
C16 N11 N12 B2 -177.6(3) . . . . ?
C16 C17 C18 N12 -1.0(4) . . . . ?
C18 N12 B2 N8 -116.1(3) . . . . ?
C18 N12 B2 N10 122.7(3) . . . . ?
C20 C19 C21 O2 -177.5(3) . . . . ?
C20 C19 C21 C20 1.3(5) . . . 3_666 ?
C21 C19 C20 F1 -179.6(2) . . . . ?
C21 C19 C20 C21 -1.4(5) . . . 3_666 ?
B1 N2 C3 C2 178.9(3) . . . . ?
B1 N4 C6 C5 -173.5(3) . . . . ?
B1 N6 C7 C8 -179.8(3) . . . . ?
B2 N8 C12 C11 -177.3(3) . . . . ?
B2 N10 C15 C14 177.9(3) . . . . ?
B2 N12 C18 C17 178.3(3) . . . . ?

_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 -0.123 0.480 0.745 44.6 5.2 '0.5 H20'
2 0.123 0.520 0.255 44.6 5.4 '0.5 H20'
3 0.377 0.020 0.245 44.6 5.2 '0.5 H20'
4 0.623 0.980 0.755 44.6 5.4 '0.5 H20'

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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-Dy
_database_code_depnum_ccdc_archive 'CCDC 1905962'
loop_
_audit_author_name
_audit_author_address
'Gable Robert W.' 'University of Melbourne'
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
robertwg@unimelb.edu.au
c.boskovic@unimelb.edu.au
wreed@student.unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        
'bis(bis(tris(1H-pyrazol-1-yl)hydroborate))u-2,5-dibromo-3,6-dihydroxy-1,4-benzoquinone didysprosium'
_chemical_formula_moiety         '(C42 H40 B4 Dy2 F2 N24 O4),(H2 O)'
_chemical_formula_sum            'C42 H42 B4 Dy2 F2 N24 O5'
_chemical_formula_weight         1369.23
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   11.790(2)
_cell_length_b                   18.470(4)
_cell_length_c                   12.250(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.23(3)
_cell_angle_gamma                90
_cell_volume                     2585.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    93409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.78
_cell_measurement_theta_min      1.41
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_preparation       'Reaction in DCM/EtOH'
_exptl_crystal_recrystallization_method 
'crystallized by slow evaporation of dichloromethane/ethanol'
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.008
_exptl_special_details           
;
_exptl_absorpt_correction_T_min and _exptl_absorpt_correction_T_max
from ABSORP.cbf, the absorption factors used by XDS. These are largely
dominated by scale factors, hence the large variation for these values
when compared to the values calculated by SHELX:

     _shelx_estimated_absorpt_T_max
     _shelx_estimated_absorpt_T_min
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710900
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5223
_reflns_number_total             6424
_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       'AS QEQUI'
_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         0.862
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0074(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.040
_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)+(0.0516P)²+2.0970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          
;
The OLEX2 solvent mask indicated four solvent voids in the unit cell, each
 capable of incorporating a molecule of water, which were 50% occupied, two 
 molecules of water per unit cell or one molecule of water per dimer.
;
_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)
;
_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 0.43988(2) 0.33745(2) 0.73206(2) 0.02758(7) Uani 1 1 d . . . . .
F1 F 0.6277(2) 0.58327(12) 0.67864(17) 0.0385(5) Uani 1 1 d . . . . .
O1 O 0.5307(2) 0.45037(14) 0.71228(19) 0.0315(5) Uani 1 1 d . . . . .
O2 O 0.4054(2) 0.37386(14) 0.5432(2) 0.0320(5) Uani 1 1 d . . . . .
N1 N 0.6414(3) 0.31088(18) 0.7042(3) 0.0342(7) Uani 1 1 d . . . . .
N2 N 0.6831(3) 0.24166(18) 0.7037(3) 0.0343(7) Uani 1 1 d . . . . .
N3 N 0.4154(3) 0.22709(17) 0.6140(3) 0.0338(7) Uani 1 1 d . . . . .
N4 N 0.4957(3) 0.17237(17) 0.6291(3) 0.0331(7) Uani 1 1 d . . . . .
N5 N 0.5241(3) 0.23794(17) 0.8659(3) 0.0324(6) Uani 1 1 d . . . . .
N6 N 0.5851(3) 0.18078(17) 0.8380(3) 0.0322(7) Uani 1 1 d . . . . .
N7 N 0.4617(3) 0.38800(17) 0.9196(3) 0.0313(6) Uani 1 1 d . . . . .
N8 N 0.3696(3) 0.40259(17) 0.9656(3) 0.0330(7) Uani 1 1 d . . . . .
N9 N 0.2697(3) 0.28263(17) 0.7855(3) 0.0321(6) Uani 1 1 d . . . . .
N10 N 0.2132(3) 0.31624(18) 0.8571(3) 0.0339(7) Uani 1 1 d . . . . .
N11 N 0.2816(3) 0.43505(17) 0.7116(3) 0.0324(6) Uani 1 1 d . . . . .
N12 N 0.2218(3) 0.44428(18) 0.7922(3) 0.0350(7) Uani 1 1 d . . . . .
C1 C 0.7255(4) 0.3536(2) 0.6827(4) 0.0400(9) Uani 1 1 d . . . . .
H1 H 0.720444 0.404817 0.676624 0.048 Uiso 1 1 calc R . . . .
C2 C 0.8212(4) 0.3130(3) 0.6706(4) 0.0456(10) Uani 1 1 d . . . . .
H2 H 0.892001 0.330188 0.656073 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7907(4) 0.2431(2) 0.6842(4) 0.0418(9) Uani 1 1 d . . . . .
H3 H 0.837746 0.201869 0.680562 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3335(3) 0.2110(2) 0.5199(3) 0.0360(8) Uani 1 1 d . . . . .
H4 H 0.267226 0.240185 0.488188 0.043 Uiso 1 1 calc R . . . .
C5 C 0.3598(4) 0.1452(2) 0.4753(3) 0.0401(9) Uani 1 1 d . . . . .
H5 H 0.315877 0.121113 0.410019 0.048 Uiso 1 1 calc R . . . .
C6 C 0.4628(4) 0.1229(2) 0.5463(3) 0.0368(8) Uani 1 1 d . . . . .
H6 H 0.504097 0.079842 0.538544 0.044 Uiso 1 1 calc R . . . .
C7 C 0.6134(3) 0.1340(2) 0.9249(3) 0.0347(8) Uani 1 1 d . . . . .
H7 H 0.655384 0.089979 0.925754 0.042 Uiso 1 1 calc R . . . .
C8 C 0.5713(4) 0.1608(2) 1.0121(3) 0.0367(8) Uani 1 1 d . . . . .
H8 H 0.578773 0.139825 1.084321 0.044 Uiso 1 1 calc R . . . .
C9 C 0.5159(3) 0.2247(2) 0.9718(3) 0.0343(8) Uani 1 1 d . . . . .
H9 H 0.477017 0.255257 1.013345 0.041 Uiso 1 1 calc R . . . .
C10 C 0.5585(4) 0.4037(2) 1.0008(3) 0.0359(8) Uani 1 1 d . . . . .
H10 H 0.636209 0.399003 0.992627 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5294(4) 0.4277(2) 1.0979(3) 0.0386(9) Uani 1 1 d . . . . .
H11 H 0.581151 0.441635 1.167049 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4099(4) 0.4267(2) 1.0720(3) 0.0372(9) Uani 1 1 d . . . . .
H12 H 0.362740 0.440795 1.121044 0.045 Uiso 1 1 calc R . . . .
C13 C 0.2217(4) 0.2168(2) 0.7664(3) 0.0363(8) Uani 1 1 d . . . . .
H13 H 0.243682 0.181510 0.719066 0.044 Uiso 1 1 calc R . . . .
C14 C 0.1357(4) 0.2069(2) 0.8245(4) 0.0439(10) Uani 1 1 d . . . . .
H14 H 0.089018 0.165084 0.825537 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1335(4) 0.2714(2) 0.8806(4) 0.0424(9) Uani 1 1 d . . . . .
H15 H 0.083297 0.282229 0.928293 0.051 Uiso 1 1 calc R . . . .
C16 C 0.2459(3) 0.4889(2) 0.6374(3) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.274159 0.496399 0.572104 0.044 Uiso 1 1 calc R . . . .
C17 C 0.1629(4) 0.5321(2) 0.6679(4) 0.0456(10) Uani 1 1 d . . . . .
H17 H 0.123568 0.573006 0.629145 0.055 Uiso 1 1 calc R . . . .
C18 C 0.1504(4) 0.5025(2) 0.7660(4) 0.0423(9) Uani 1 1 d . . . . .
H18 H 0.099542 0.519962 0.809392 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5189(3) 0.4770(2) 0.6155(3) 0.0304(7) Uani 1 1 d . . . . .
C20 C 0.5651(3) 0.5428(2) 0.5925(3) 0.0311(7) Uani 1 1 d . . . . .
C21 C 0.4484(3) 0.43190(19) 0.5169(3) 0.0298(7) Uani 1 1 d . . . . .
B1 B 0.6114(4) 0.1746(2) 0.7221(4) 0.0343(9) Uani 1 1 d . . . . .
H1A H 0.657598 0.129636 0.718693 0.041 Uiso 1 1 calc R . . . .
B2 B 0.2409(4) 0.3951(2) 0.8965(4) 0.0359(9) Uani 1 1 d . . . . .
H2A H 0.187111 0.410373 0.943998 0.043 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 O1 2.384(3) . ?
Dy1 O2 2.347(2) . ?
Dy1 N1 2.530(3) . ?
Dy1 N3 2.475(3) . ?
Dy1 N5 2.500(3) . ?
Dy1 N7 2.434(3) . ?
Dy1 N9 2.475(3) . ?
Dy1 N11 2.563(3) . ?
F1 C20 1.355(4) . ?
O1 C19 1.260(4) . ?
O2 C21 1.261(4) . ?
N1 N2 1.370(5) . ?
N1 C1 1.343(5) . ?
N2 C3 1.347(5) . ?
N2 B1 1.546(6) . ?
N3 N4 1.366(4) . ?
N3 C4 1.342(5) . ?
N4 C6 1.348(5) . ?
N4 B1 1.548(5) . ?
N5 N6 1.368(4) . ?
N5 C9 1.347(5) . ?
N6 C7 1.348(5) . ?
N6 B1 1.530(6) . ?
N7 N8 1.367(4) . ?
N7 C10 1.348(5) . ?
N8 C12 1.348(5) . ?
N8 B2 1.552(6) . ?
N9 N10 1.373(4) . ?
N9 C13 1.336(5) . ?
N10 C15 1.335(5) . ?
N10 B2 1.544(5) . ?
N11 N12 1.357(4) . ?
N11 C16 1.343(5) . ?
N12 C18 1.355(5) . ?
N12 B2 1.539(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(6) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.399(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 C21 1.533(5) . ?
C20 C21 1.392(5) 3_666 ?
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 Dy1 N1 72.28(10) . . ?
O1 Dy1 N3 130.69(10) . . ?
O1 Dy1 N5 126.43(10) . . ?
O1 Dy1 N7 79.31(9) . . ?
O1 Dy1 N9 142.98(10) . . ?
O1 Dy1 N11 73.10(10) . . ?
O2 Dy1 O1 67.82(9) . . ?
O2 Dy1 N1 82.15(10) . . ?
O2 Dy1 N3 72.12(10) . . ?
O2 Dy1 N5 143.31(10) . . ?
O2 Dy1 N7 140.62(10) . . ?
O2 Dy1 N9 115.01(10) . . ?
O2 Dy1 N11 75.90(10) . . ?
N1 Dy1 N11 143.98(11) . . ?
N3 Dy1 N1 74.92(11) . . ?
N3 Dy1 N5 75.42(11) . . ?
N3 Dy1 N9 80.33(11) . . ?
N3 Dy1 N11 123.01(10) . . ?
N5 Dy1 N1 73.23(11) . . ?
N5 Dy1 N11 138.02(10) . . ?
N7 Dy1 N1 108.49(11) . . ?
N7 Dy1 N3 146.88(10) . . ?
N7 Dy1 N5 74.35(10) . . ?
N7 Dy1 N9 79.13(11) . . ?
N7 Dy1 N11 74.20(10) . . ?
N9 Dy1 N1 143.67(11) . . ?
N9 Dy1 N5 75.09(10) . . ?
N9 Dy1 N11 72.26(10) . . ?
C19 O1 Dy1 119.3(2) . . ?
C21 O2 Dy1 120.8(2) . . ?
N2 N1 Dy1 122.1(2) . . ?
C1 N1 Dy1 132.5(3) . . ?
C1 N1 N2 105.3(3) . . ?
N1 N2 B1 122.5(3) . . ?
C3 N2 N1 109.7(3) . . ?
C3 N2 B1 127.9(3) . . ?
N4 N3 Dy1 123.6(2) . . ?
C4 N3 Dy1 129.8(3) . . ?
C4 N3 N4 106.3(3) . . ?
N3 N4 B1 122.4(3) . . ?
C6 N4 N3 109.7(3) . . ?
C6 N4 B1 127.6(3) . . ?
N6 N5 Dy1 123.5(2) . . ?
C9 N5 Dy1 130.9(3) . . ?
C9 N5 N6 105.5(3) . . ?
N5 N6 B1 121.9(3) . . ?
C7 N6 N5 109.9(3) . . ?
C7 N6 B1 128.2(3) . . ?
N8 N7 Dy1 123.7(2) . . ?
C10 N7 Dy1 130.7(3) . . ?
C10 N7 N8 105.5(3) . . ?
N7 N8 B2 121.8(3) . . ?
C12 N8 N7 109.7(3) . . ?
C12 N8 B2 128.4(3) . . ?
N10 N9 Dy1 122.4(2) . . ?
C13 N9 Dy1 131.4(3) . . ?
C13 N9 N10 105.8(3) . . ?
N9 N10 B2 121.9(3) . . ?
C15 N10 N9 109.5(3) . . ?
C15 N10 B2 128.6(3) . . ?
N12 N11 Dy1 120.9(2) . . ?
C16 N11 Dy1 133.4(3) . . ?
C16 N11 N12 105.5(3) . . ?
N11 N12 B2 122.3(3) . . ?
C18 N12 N11 109.3(3) . . ?
C18 N12 B2 128.3(3) . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.2(4) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2 127.7 . . ?
C3 C2 C1 104.6(4) . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 109.2(4) . . ?
N2 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
N3 C4 H4 124.9 . . ?
N3 C4 C5 110.2(4) . . ?
C5 C4 H4 124.9 . . ?
C4 C5 H5 127.5 . . ?
C6 C5 C4 105.0(4) . . ?
C6 C5 H5 127.5 . . ?
N4 C6 C5 108.7(4) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N6 C7 H7 125.8 . . ?
N6 C7 C8 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C7 C8 H8 127.5 . . ?
C7 C8 C9 105.1(3) . . ?
C9 C8 H8 127.5 . . ?
N5 C9 C8 111.1(4) . . ?
N5 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
N7 C10 H10 124.5 . . ?
N7 C10 C11 111.0(4) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.6 . . ?
C12 C11 C10 104.7(3) . . ?
C12 C11 H11 127.6 . . ?
N8 C12 C11 109.1(4) . . ?
N8 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N9 C13 H13 124.4 . . ?
N9 C13 C14 111.2(4) . . ?
C14 C13 H13 124.4 . . ?
C13 C14 H14 127.9 . . ?
C15 C14 C13 104.3(4) . . ?
C15 C14 H14 127.9 . . ?
N10 C15 C14 109.2(4) . . ?
N10 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
N11 C16 H16 124.1 . . ?
N11 C16 C17 111.7(4) . . ?
C17 C16 H16 124.1 . . ?
C16 C17 H17 127.9 . . ?
C18 C17 C16 104.1(4) . . ?
C18 C17 H17 127.9 . . ?
N12 C18 C17 109.4(4) . . ?
N12 C18 H18 125.3 . . ?
C17 C18 H18 125.3 . . ?
O1 C19 C20 125.1(3) . . ?
O1 C19 C21 116.2(3) . . ?
C20 C19 C21 118.7(3) . . ?
F1 C20 C19 119.5(3) . . ?
F1 C20 C21 118.4(3) . 3_666 ?
C19 C20 C21 122.1(3) . 3_666 ?
O2 C21 C19 115.8(3) . . ?
O2 C21 C20 125.0(3) . 3_666 ?
C20 C21 C19 119.1(3) 3_666 . ?
N2 B1 N4 109.2(3) . . ?
N2 B1 H1A 109.7 . . ?
N4 B1 H1A 109.7 . . ?
N6 B1 N2 108.6(3) . . ?
N6 B1 N4 110.0(3) . . ?
N6 B1 H1A 109.7 . . ?
N8 B2 H2A 109.4 . . ?
N10 B2 N8 111.0(3) . . ?
N10 B2 H2A 109.4 . . ?
N12 B2 N8 108.9(3) . . ?
N12 B2 N10 108.7(3) . . ?
N12 B2 H2A 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C19 C20 178.6(3) . . . . ?
Dy1 O1 C19 C21 -1.8(4) . . . . ?
Dy1 O2 C21 C19 -2.3(4) . . . . ?
Dy1 O2 C21 C20 178.6(3) . . . 3_666 ?
Dy1 N1 N2 C3 178.3(3) . . . . ?
Dy1 N1 N2 B1 -1.0(5) . . . . ?
Dy1 N1 C1 C2 -178.0(3) . . . . ?
Dy1 N3 N4 C6 -174.8(3) . . . . ?
Dy1 N3 N4 B1 -0.4(5) . . . . ?
Dy1 N3 C4 C5 174.5(3) . . . . ?
Dy1 N5 N6 C7 -176.4(2) . . . . ?
Dy1 N5 N6 B1 2.6(5) . . . . ?
Dy1 N5 C9 C8 176.6(3) . . . . ?
Dy1 N7 N8 C12 177.0(2) . . . . ?
Dy1 N7 N8 B2 -6.3(4) . . . . ?
Dy1 N7 C10 C11 -176.2(2) . . . . ?
Dy1 N9 N10 C15 -173.3(3) . . . . ?
Dy1 N9 N10 B2 8.5(5) . . . . ?
Dy1 N9 C13 C14 172.4(3) . . . . ?
Dy1 N11 N12 C18 175.2(3) . . . . ?
Dy1 N11 N12 B2 -3.0(4) . . . . ?
Dy1 N11 C16 C17 -174.5(3) . . . . ?
O1 Dy1 O2 C21 1.1(3) . . . . ?
O1 Dy1 N1 N2 179.1(3) . . . . ?
O1 Dy1 N1 C1 -4.4(3) . . . . ?
O1 Dy1 N3 N4 88.8(3) . . . . ?
O1 Dy1 N3 C4 -83.6(4) . . . . ?
O1 Dy1 N5 N6 -93.8(3) . . . . ?
O1 Dy1 N5 C9 90.8(3) . . . . ?
O1 Dy1 N7 N8 118.8(3) . . . . ?
O1 Dy1 N7 C10 -65.2(3) . . . . ?
O1 Dy1 N9 N10 -25.6(3) . . . . ?
O1 Dy1 N9 C13 162.6(3) . . . . ?
O1 Dy1 N11 N12 -122.4(3) . . . . ?
O1 Dy1 N11 C16 50.4(3) . . . . ?
O1 C19 C20 F1 -0.4(6) . . . . ?
O1 C19 C20 C21 178.0(4) . . . 3_666 ?
O1 C19 C21 O2 2.7(5) . . . . ?
O1 C19 C21 C20 -178.1(3) . . . 3_666 ?
O2 Dy1 O1 C19 0.6(3) . . . . ?
O2 Dy1 N1 N2 -111.8(3) . . . . ?
O2 Dy1 N1 C1 64.7(4) . . . . ?
O2 Dy1 N3 N4 125.6(3) . . . . ?
O2 Dy1 N3 C4 -46.8(3) . . . . ?
O2 Dy1 N5 N6 8.0(4) . . . . ?
O2 Dy1 N5 C9 -167.3(3) . . . . ?
O2 Dy1 N7 N8 85.5(3) . . . . ?
O2 Dy1 N7 C10 -98.5(3) . . . . ?
O2 Dy1 N9 N10 -111.4(3) . . . . ?
O2 Dy1 N9 C13 76.8(3) . . . . ?
O2 Dy1 N11 N12 166.9(3) . . . . ?
O2 Dy1 N11 C16 -20.3(3) . . . . ?
N1 Dy1 O1 C19 89.1(3) . . . . ?
N1 Dy1 O2 C21 -72.9(3) . . . . ?
N1 Dy1 N3 N4 39.1(3) . . . . ?
N1 Dy1 N3 C4 -133.3(4) . . . . ?
N1 Dy1 N5 N6 -42.0(3) . . . . ?
N1 Dy1 N5 C9 142.7(4) . . . . ?
N1 Dy1 N7 N8 -174.1(3) . . . . ?
N1 Dy1 N7 C10 1.9(3) . . . . ?
N1 Dy1 N9 N10 136.2(3) . . . . ?
N1 Dy1 N9 C13 -35.5(4) . . . . ?
N1 Dy1 N11 N12 -138.9(2) . . . . ?
N1 Dy1 N11 C16 33.9(4) . . . . ?
N1 N2 C3 C2 -0.5(5) . . . . ?
N1 N2 B1 N4 59.8(5) . . . . ?
N1 N2 B1 N6 -60.1(4) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N2 N1 C1 C2 -1.1(5) . . . . ?
N3 Dy1 O1 C19 38.6(3) . . . . ?
N3 Dy1 O2 C21 -149.6(3) . . . . ?
N3 Dy1 N1 N2 -38.3(3) . . . . ?
N3 Dy1 N1 C1 138.3(4) . . . . ?
N3 Dy1 N5 N6 36.3(3) . . . . ?
N3 Dy1 N5 C9 -139.0(3) . . . . ?
N3 Dy1 N7 N8 -83.5(3) . . . . ?
N3 Dy1 N7 C10 92.5(4) . . . . ?
N3 Dy1 N9 N10 -176.4(3) . . . . ?
N3 Dy1 N9 C13 11.8(3) . . . . ?
N3 Dy1 N11 N12 109.7(3) . . . . ?
N3 Dy1 N11 C16 -77.5(4) . . . . ?
N3 N4 C6 C5 0.3(5) . . . . ?
N3 N4 B1 N2 -59.7(5) . . . . ?
N3 N4 B1 N6 59.3(5) . . . . ?
N3 C4 C5 C6 -1.0(5) . . . . ?
N4 N3 C4 C5 1.1(5) . . . . ?
N5 Dy1 O1 C19 141.4(3) . . . . ?
N5 Dy1 O2 C21 -120.7(3) . . . . ?
N5 Dy1 N1 N2 40.7(3) . . . . ?
N5 Dy1 N1 C1 -142.8(4) . . . . ?
N5 Dy1 N3 N4 -37.1(3) . . . . ?
N5 Dy1 N3 C4 150.5(4) . . . . ?
N5 Dy1 N7 N8 -108.3(3) . . . . ?
N5 Dy1 N7 C10 67.7(3) . . . . ?
N5 Dy1 N9 N10 106.3(3) . . . . ?
N5 Dy1 N9 C13 -65.5(3) . . . . ?
N5 Dy1 N11 N12 3.8(3) . . . . ?
N5 Dy1 N11 C16 176.6(3) . . . . ?
N5 N6 C7 C8 -0.4(4) . . . . ?
N5 N6 B1 N2 59.4(4) . . . . ?
N5 N6 B1 N4 -60.1(4) . . . . ?
N6 N5 C9 C8 0.6(4) . . . . ?
N6 C7 C8 C9 0.8(5) . . . . ?
N7 Dy1 O1 C19 -157.3(3) . . . . ?
N7 Dy1 O2 C21 36.7(3) . . . . ?
N7 Dy1 N1 N2 107.3(3) . . . . ?
N7 Dy1 N1 C1 -76.2(4) . . . . ?
N7 Dy1 N3 N4 -61.7(4) . . . . ?
N7 Dy1 N3 C4 125.9(3) . . . . ?
N7 Dy1 N5 N6 -157.3(3) . . . . ?
N7 Dy1 N5 C9 27.3(3) . . . . ?
N7 Dy1 N9 N10 29.7(3) . . . . ?
N7 Dy1 N9 C13 -142.0(3) . . . . ?
N7 Dy1 N11 N12 -39.0(3) . . . . ?
N7 Dy1 N11 C16 133.8(4) . . . . ?
N7 N8 C12 C11 -0.6(4) . . . . ?
N7 N8 B2 N10 61.8(4) . . . . ?
N7 N8 B2 N12 -57.8(4) . . . . ?
N7 C10 C11 C12 -0.7(4) . . . . ?
N8 N7 C10 C11 0.3(4) . . . . ?
N9 Dy1 O1 C19 -102.0(3) . . . . ?
N9 Dy1 O2 C21 140.6(3) . . . . ?
N9 Dy1 N1 N2 10.4(4) . . . . ?
N9 Dy1 N1 C1 -173.1(3) . . . . ?
N9 Dy1 N3 N4 -114.1(3) . . . . ?
N9 Dy1 N3 C4 73.6(3) . . . . ?
N9 Dy1 N5 N6 120.0(3) . . . . ?
N9 Dy1 N5 C9 -55.3(3) . . . . ?
N9 Dy1 N7 N8 -30.9(3) . . . . ?
N9 Dy1 N7 C10 145.1(3) . . . . ?
N9 Dy1 N11 N12 44.4(3) . . . . ?
N9 Dy1 N11 C16 -142.8(4) . . . . ?
N9 N10 C15 C14 -0.1(5) . . . . ?
N9 N10 B2 N8 -62.7(5) . . . . ?
N9 N10 B2 N12 57.0(5) . . . . ?
N9 C13 C14 C15 0.3(5) . . . . ?
N10 N9 C13 C14 -0.4(4) . . . . ?
N11 Dy1 O1 C19 -80.8(3) . . . . ?
N11 Dy1 O2 C21 78.3(3) . . . . ?
N11 Dy1 N1 N2 -164.3(2) . . . . ?
N11 Dy1 N1 C1 12.2(5) . . . . ?
N11 Dy1 N3 N4 -175.4(3) . . . . ?
N11 Dy1 N3 C4 12.2(4) . . . . ?
N11 Dy1 N5 N6 159.9(2) . . . . ?
N11 Dy1 N5 C9 -15.4(4) . . . . ?
N11 Dy1 N7 N8 43.6(3) . . . . ?
N11 Dy1 N7 C10 -140.5(3) . . . . ?
N11 Dy1 N9 N10 -47.0(3) . . . . ?
N11 Dy1 N9 C13 141.2(4) . . . . ?
N11 N12 C18 C17 -0.1(5) . . . . ?
N11 N12 B2 N8 61.8(4) . . . . ?
N11 N12 B2 N10 -59.2(5) . . . . ?
N11 C16 C17 C18 0.8(5) . . . . ?
N12 N11 C16 C17 -0.9(4) . . . . ?
C1 N1 N2 C3 1.0(4) . . . . ?
C1 N1 N2 B1 -178.4(3) . . . . ?
C1 C2 C3 N2 -0.2(5) . . . . ?
C3 N2 B1 N4 -119.4(4) . . . . ?
C3 N2 B1 N6 120.7(4) . . . . ?
C4 N3 N4 C6 -0.9(4) . . . . ?
C4 N3 N4 B1 173.5(3) . . . . ?
C4 C5 C6 N4 0.4(5) . . . . ?
C6 N4 B1 N2 113.5(4) . . . . ?
C6 N4 B1 N6 -127.4(4) . . . . ?
C7 N6 B1 N2 -121.8(4) . . . . ?
C7 N6 B1 N4 118.7(4) . . . . ?
C7 C8 C9 N5 -0.9(5) . . . . ?
C9 N5 N6 C7 -0.1(4) . . . . ?
C9 N5 N6 B1 178.9(3) . . . . ?
C10 N7 N8 C12 0.2(4) . . . . ?
C10 N7 N8 B2 176.9(3) . . . . ?
C10 C11 C12 N8 0.8(4) . . . . ?
C12 N8 B2 N10 -122.1(4) . . . . ?
C12 N8 B2 N12 118.3(4) . . . . ?
C13 N9 N10 C15 0.3(4) . . . . ?
C13 N9 N10 B2 -177.9(3) . . . . ?
C13 C14 C15 N10 -0.2(5) . . . . ?
C15 N10 B2 N8 119.6(4) . . . . ?
C15 N10 B2 N12 -120.7(4) . . . . ?
C16 N11 N12 C18 0.6(4) . . . . ?
C16 N11 N12 B2 -177.6(3) . . . . ?
C16 C17 C18 N12 -0.4(5) . . . . ?
C18 N12 B2 N8 -116.0(4) . . . . ?
C18 N12 B2 N10 123.0(4) . . . . ?
C20 C19 C21 O2 -177.7(3) . . . . ?
C20 C19 C21 C20 1.5(6) . . . 3_666 ?
C21 C19 C20 F1 -179.9(3) . . . . ?
C21 C19 C20 C21 -1.5(6) . . . 3_666 ?
B1 N2 C3 C2 178.8(4) . . . . ?
B1 N4 C6 C5 -173.7(4) . . . . ?
B1 N6 C7 C8 -179.3(4) . . . . ?
B2 N8 C12 C11 -177.1(4) . . . . ?
B2 N10 C15 C14 177.9(4) . . . . ?
B2 N12 C18 C17 177.9(4) . . . . ?

_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 -0.125 0.480 0.741 46.0 4.9 0.5H2O
2 0.125 0.520 0.259 46.0 5.1 0.5H2O
3 0.375 0.020 0.241 46.0 4.9 0.5H2O
4 0.625 0.980 0.759 46.0 5.1 0.5H2O

_olex2_submission_special_instructions 'No special instructions were received'
