# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2050344'
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 Gd O10 Zn'
_chemical_formula_weight         436.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5905(2)
_cell_length_b                   7.5936(2)
_cell_length_c                   9.3872(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3980(10)
_cell_angle_gamma                90
_cell_volume                     611.28(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.745
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   0.1828
_exptl_transmission_factor_max   0.3826
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    14.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   face-index
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11188
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.124
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1399
_reflns_number_gt                1372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²+0.8058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0166(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1399
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0121
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0300
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18383(2) 0.68256(2) 0.23755(2) 0.00658(6) Uani 1 1 d . . . . .
Zn1 Zn 0.10749(3) 0.58978(4) 0.62523(3) 0.00805(8) Uani 1 1 d . . . . .
B1 B 0.5178(3) 0.1744(3) 0.6061(3) 0.0068(5) Uani 1 1 d . . . . .
B2 B 0.3432(3) 0.4000(4) 0.4958(3) 0.0075(5) Uani 1 1 d . . . . .
B3 B 0.4168(3) 0.4237(4) 0.7591(3) 0.0070(5) Uani 1 1 d . . . . .
B4 B 0.2211(3) 0.4678(4) 0.9449(3) 0.0067(5) Uani 1 1 d . . . . .
B5 B 0.4330(3) 0.6873(3) 0.9130(3) 0.0068(5) Uani 1 1 d . . . . .
O1 O 0.2608(2) 0.4495(2) 0.37736(19) 0.0083(3) Uani 1 1 d . . . . .
O2 O 0.4569(2) 0.2717(2) 0.48127(18) 0.0068(3) Uani 1 1 d . . . . .
O3 O 0.41580(19) 0.0276(2) 0.64854(18) 0.0071(3) Uani 1 1 d . . . . .
O4 O 0.6750(2) 0.1068(2) 0.58223(18) 0.0067(3) Uani 1 1 d . . . . .
O5 O 0.5355(2) 0.2913(2) 0.73114(19) 0.0069(3) Uani 1 1 d . . . . .
O6 O 0.3172(2) 0.4662(2) 0.62748(19) 0.0078(3) Uani 1 1 d . . . . .
O7 O 0.4897(2) 0.5892(2) 0.80525(18) 0.0074(3) Uani 1 1 d . . . . .
O8 O 0.3171(2) 0.3502(2) 0.86523(19) 0.0072(3) Uani 1 1 d . . . . .
O9 O 0.3157(2) 0.6266(2) 0.99054(19) 0.0076(3) Uani 1 1 d . . . . .
O10 O 0.5041(2) 0.8487(2) 0.92923(19) 0.0074(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.2778(17) . ?
Gd1 O1 2.3580(17) 2 ?
Gd1 O2 2.4175(17) 2 ?
Gd1 O5 2.4201(18) 3_666 ?
Gd1 O10 2.4512(18) 4_575 ?
Gd1 O7 2.5124(17) 4_575 ?
Gd1 O4 2.5782(17) 3_666 ?
Gd1 O4 2.6358(17) 4_565 ?
Gd1 O9 2.6742(18) 1_554 ?
Gd1 B2 2.742(3) 2 ?
Gd1 O3 2.8841(17) 4_565 ?
Gd1 B5 2.958(3) 4_575 ?
Zn1 O6 2.0304(17) . ?
Zn1 O10 2.0491(18) 4_575 ?
Zn1 O8 2.0813(18) 2_556 ?
Zn1 O10 2.1147(18) 2_546 ?
Zn1 O3 2.1962(17) 2_556 ?
Zn1 O5 2.4216(18) 2_556 ?
B1 O2 1.456(3) . ?
B1 O5 1.472(3) . ?
B1 O4 1.474(3) . ?
B1 O3 1.487(3) . ?
B2 O1 1.336(3) . ?
B2 O6 1.365(3) . ?
B2 O2 1.392(3) . ?
B3 O7 1.459(3) . ?
B3 O8 1.463(3) . ?
B3 O5 1.467(3) . ?
B3 O6 1.495(3) . ?
B4 O8 1.453(3) . ?
B4 O4 1.483(3) 4_566 ?
B4 O3 1.496(3) 2_556 ?
B4 O9 1.501(3) . ?
B5 O9 1.359(3) . ?
B5 O7 1.369(3) . ?
B5 O10 1.374(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1 150.685(19) . 2 ?
O1 Gd1 O2 145.14(6) . 2 ?
O1 Gd1 O2 58.32(6) 2 2 ?
O1 Gd1 O5 74.96(6) . 3_666 ?
O1 Gd1 O5 76.03(6) 2 3_666 ?
O2 Gd1 O5 121.64(6) 2 3_666 ?
O1 Gd1 O10 71.09(6) . 4_575 ?
O1 Gd1 O10 124.89(6) 2 4_575 ?
O2 Gd1 O10 110.23(6) 2 4_575 ?
O5 Gd1 O10 125.83(6) 3_666 4_575 ?
O1 Gd1 O7 124.37(6) . 4_575 ?
O1 Gd1 O7 71.19(6) 2 4_575 ?
O2 Gd1 O7 73.50(6) 2 4_575 ?
O5 Gd1 O7 125.74(6) 3_666 4_575 ?
O10 Gd1 O7 54.88(6) 4_575 4_575 ?
O1 Gd1 O4 89.69(6) . 3_666 ?
O1 Gd1 O4 70.56(6) 2 3_666 ?
O2 Gd1 O4 125.16(5) 2 3_666 ?
O5 Gd1 O4 56.15(6) 3_666 3_666 ?
O10 Gd1 O4 82.57(6) 4_575 3_666 ?
O7 Gd1 O4 72.51(5) 4_575 3_666 ?
O1 Gd1 O4 70.66(6) . 4_565 ?
O1 Gd1 O4 117.62(6) 2 4_565 ?
O2 Gd1 O4 76.52(6) 2 4_565 ?
O5 Gd1 O4 97.54(5) 3_666 4_565 ?
O10 Gd1 O4 109.06(6) 4_575 4_565 ?
O7 Gd1 O4 135.82(5) 4_575 4_565 ?
O4 Gd1 O4 151.30(3) 3_666 4_565 ?
O1 Gd1 O9 104.63(6) . 1_554 ?
O1 Gd1 O9 68.45(6) 2 1_554 ?
O2 Gd1 O9 61.57(6) 2 1_554 ?
O5 Gd1 O9 69.40(6) 3_666 1_554 ?
O10 Gd1 O9 159.84(6) 4_575 1_554 ?
O7 Gd1 O9 130.58(5) 4_575 1_554 ?
O4 Gd1 O9 117.43(5) 3_666 1_554 ?
O4 Gd1 O9 52.23(5) 4_565 1_554 ?
O1 Gd1 B2 159.40(7) . 2 ?
O1 Gd1 B2 29.14(7) 2 2 ?
O2 Gd1 B2 30.49(7) 2 2 ?
O5 Gd1 B2 94.82(7) 3_666 2 ?
O10 Gd1 B2 128.15(7) 4_575 2 ?
O7 Gd1 B2 76.16(7) 4_575 2 ?
O4 Gd1 B2 99.49(7) 3_666 2 ?
O4 Gd1 B2 93.55(7) 4_565 2 ?
O9 Gd1 B2 54.77(7) 1_554 2 ?
O1 Gd1 O3 86.37(6) . 4_565 ?
O1 Gd1 O3 121.49(5) 2 4_565 ?
O2 Gd1 O3 63.79(5) 2 4_565 ?
O5 Gd1 O3 148.56(5) 3_666 4_565 ?
O10 Gd1 O3 68.42(5) 4_575 4_565 ?
O7 Gd1 O3 85.67(5) 4_575 4_565 ?
O4 Gd1 O3 150.42(5) 3_666 4_565 ?
O4 Gd1 O3 51.85(5) 4_565 4_565 ?
O9 Gd1 O3 91.87(5) 1_554 4_565 ?
B2 Gd1 O3 94.22(7) 2 4_565 ?
O1 Gd1 B5 97.76(7) . 4_575 ?
O1 Gd1 B5 98.09(7) 2 4_575 ?
O2 Gd1 B5 92.03(7) 2 4_575 ?
O5 Gd1 B5 131.18(7) 3_666 4_575 ?
O10 Gd1 B5 27.43(7) 4_575 4_575 ?
O7 Gd1 B5 27.46(6) 4_575 4_575 ?
O4 Gd1 B5 75.96(6) 3_666 4_575 ?
O4 Gd1 B5 126.04(6) 4_565 4_575 ?
O9 Gd1 B5 153.58(7) 1_554 4_575 ?
B2 Gd1 B5 102.33(8) 2 4_575 ?
O3 Gd1 B5 75.56(6) 4_565 4_575 ?
O6 Zn1 O10 116.87(7) . 4_575 ?
O6 Zn1 O8 99.50(7) . 2_556 ?
O10 Zn1 O8 86.52(7) 4_575 2_556 ?
O6 Zn1 O10 89.52(7) . 2_546 ?
O10 Zn1 O10 79.28(8) 4_575 2_546 ?
O8 Zn1 O10 165.53(7) 2_556 2_546 ?
O6 Zn1 O3 91.27(7) . 2_556 ?
O10 Zn1 O3 149.06(7) 4_575 2_556 ?
O8 Zn1 O3 102.04(7) 2_556 2_556 ?
O10 Zn1 O3 88.95(7) 2_546 2_556 ?
O6 Zn1 O5 139.93(7) . 2_556 ?
O10 Zn1 O5 98.55(7) 4_575 2_556 ?
O8 Zn1 O5 62.76(7) 2_556 2_556 ?
O10 Zn1 O5 116.37(7) 2_546 2_556 ?
O3 Zn1 O5 61.27(6) 2_556 2_556 ?
O6 Zn1 Gd1 111.81(5) . 3_566 ?
O10 Zn1 Gd1 100.44(5) 4_575 3_566 ?
O8 Zn1 Gd1 139.71(5) 2_556 3_566 ?
O10 Zn1 Gd1 42.59(5) 2_546 3_566 ?
O3 Zn1 Gd1 54.32(5) 2_556 3_566 ?
O5 Zn1 Gd1 76.95(4) 2_556 3_566 ?
O2 B1 O5 110.55(19) . . ?
O2 B1 O4 110.1(2) . . ?
O5 B1 O4 106.2(2) . . ?
O2 B1 O3 114.0(2) . . ?
O5 B1 O3 105.8(2) . . ?
O4 B1 O3 109.83(19) . . ?
O2 B1 Gd1 117.05(15) . 3_666 ?
O5 B1 Gd1 50.43(11) . 3_666 ?
O4 B1 Gd1 56.66(11) . 3_666 ?
O3 B1 Gd1 128.64(16) . 3_666 ?
O1 B2 O6 122.9(2) . . ?
O1 B2 O2 117.1(2) . . ?
O6 B2 O2 120.0(2) . . ?
O1 B2 Gd1 59.27(13) . 2_545 ?
O6 B2 Gd1 159.18(18) . 2_545 ?
O2 B2 Gd1 61.75(12) . 2_545 ?
O7 B3 O8 112.6(2) . . ?
O7 B3 O5 110.7(2) . . ?
O8 B3 O5 107.5(2) . . ?
O7 B3 O6 105.93(19) . . ?
O8 B3 O6 108.4(2) . . ?
O5 B3 O6 111.7(2) . . ?
O8 B4 O4 113.7(2) . 4_566 ?
O8 B4 O3 109.6(2) . 2_556 ?
O4 B4 O3 112.6(2) 4_566 2_556 ?
O8 B4 O9 109.1(2) . . ?
O4 B4 O9 103.11(19) 4_566 . ?
O3 B4 O9 108.49(19) 2_556 . ?
O9 B5 O7 121.3(2) . . ?
O9 B5 O10 125.6(2) . . ?
O7 B5 O10 113.1(2) . . ?
O9 B5 Gd1 178.60(19) . 4_676 ?
O7 B5 Gd1 57.82(13) . 4_676 ?
O10 B5 Gd1 55.26(13) . 4_676 ?
B2 O1 Gd1 145.03(16) . . ?
B2 O1 Gd1 91.59(15) . 2_545 ?
Gd1 O1 Gd1 117.63(8) . 2_545 ?
B2 O2 B1 119.8(2) . . ?
B2 O2 Gd1 87.76(14) . 2_545 ?
B1 O2 Gd1 132.81(15) . 2_545 ?
B1 O3 B4 121.71(19) . 2_546 ?
B1 O3 Zn1 100.77(14) . 2_546 ?
B4 O3 Zn1 121.26(14) 2_546 2_546 ?
B1 O3 Gd1 91.12(13) . 4_666 ?
B4 O3 Gd1 126.07(14) 2_546 4_666 ?
Zn1 O3 Gd1 87.46(5) 2_546 4_666 ?
B1 O4 B4 124.01(19) . 4_665 ?
B1 O4 Gd1 94.81(13) . 3_666 ?
B4 O4 Gd1 131.90(14) 4_665 3_666 ?
B1 O4 Gd1 101.71(13) . 4_666 ?
B4 O4 Gd1 99.30(13) 4_665 4_666 ?
Gd1 O4 Gd1 99.05(6) 3_666 4_666 ?
B3 O5 B1 121.06(19) . . ?
B3 O5 Gd1 128.34(15) . 3_666 ?
B1 O5 Gd1 101.59(14) . 3_666 ?
B3 O5 Zn1 87.31(14) . 2_546 ?
B1 O5 Zn1 91.80(14) . 2_546 ?
Gd1 O5 Zn1 121.25(7) 3_666 2_546 ?
B2 O6 B3 123.6(2) . . ?
B2 O6 Zn1 110.68(15) . . ?
B3 O6 Zn1 124.89(15) . . ?
B5 O7 B3 121.5(2) . . ?
B5 O7 Gd1 94.73(14) . 4_676 ?
B3 O7 Gd1 143.03(15) . 4_676 ?
B4 O8 B3 119.29(19) . . ?
B4 O8 Zn1 138.30(16) . 2_546 ?
B3 O8 Zn1 101.48(14) . 2_546 ?
B5 O9 B4 121.7(2) . . ?
B5 O9 Gd1 140.94(16) . 1_556 ?
B4 O9 Gd1 97.20(13) . 1_556 ?
B5 O10 Zn1 117.99(16) . 4_676 ?
B5 O10 Zn1 123.59(16) . 2_556 ?
Zn1 O10 Zn1 100.72(7) 4_676 2_556 ?
B5 O10 Gd1 97.31(15) . 4_676 ?
Zn1 O10 Gd1 115.00(8) 4_676 4_676 ?
Zn1 O10 Gd1 101.69(7) 2_556 4_676 ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2050345'
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B5 O10 Y Zn'
_chemical_formula_weight         368.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5180(3)
_cell_length_b                   7.5935(2)
_cell_length_c                   9.3523(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7550(10)
_cell_angle_gamma                90
_cell_volume                     603.62(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9151
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      34.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.053
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.2263
_exptl_transmission_factor_max   0.4329
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    13.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   face-index
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16183
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         34.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2578
_reflns_number_gt                2304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+0.4083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2578
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.81541(2) 0.68129(2) 0.75973(2) 0.00634(5) Uani 1 1 d . . . . .
Zn1 Zn 0.89430(2) 0.59150(3) 0.37283(2) 0.00718(5) Uani 1 1 d . . . . .
B1 B 0.5648(2) 0.6877(2) 0.0888(2) 0.0062(3) Uani 1 1 d . . . . .
B2 B 0.7772(2) 0.4680(2) 0.0577(2) 0.0057(3) Uani 1 1 d . . . . .
B3 B 0.5825(2) 0.4270(2) 0.2466(2) 0.0059(3) Uani 1 1 d . . . . .
B4 B 0.4815(2) 0.1758(2) 0.3973(2) 0.0054(3) Uani 1 1 d . . . . .
B5 B 0.6613(2) 0.3971(2) 0.5096(2) 0.0060(3) Uani 1 1 d . . . . .
O1 O 0.49171(14) 0.84811(16) 0.07088(13) 0.0067(2) Uani 1 1 d . . . . .
O2 O 0.68083(14) 0.62526(16) 0.00963(13) 0.0068(2) Uani 1 1 d . . . . .
O3 O 0.82327(14) 0.39112(15) -0.07914(13) 0.0060(2) Uani 1 1 d . . . . .
O4 O 0.68184(14) 0.35154(16) 0.14002(13) 0.0060(2) Uani 1 1 d . . . . .
O5 O 0.51058(14) 0.59317(15) 0.19967(13) 0.0070(2) Uani 1 1 d . . . . .
O6 O 0.46088(14) 0.29804(15) 0.27499(13) 0.0062(2) Uani 1 1 d . . . . .
O7 O 0.68387(14) 0.46800(16) 0.37821(13) 0.0067(2) Uani 1 1 d . . . . .
O8 O 0.58324(14) 0.03001(16) 0.34934(13) 0.0065(2) Uani 1 1 d . . . . .
O9 O 0.74589(14) 0.44227(16) 0.62934(13) 0.0070(2) Uani 1 1 d . . . . .
O10 O 0.54761(13) 0.26774(15) 0.52364(13) 0.0059(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O9 2.2444(12) . ?
Y1 O9 2.3124(12) 2_656 ?
Y1 O6 2.3598(12) 3_666 ?
Y1 O10 2.3637(12) 2_656 ?
Y1 O1 2.4024(12) 4_676 ?
Y1 O5 2.4768(12) 4_676 ?
Y1 O3 2.5545(12) 2_655 ?
Y1 O3 2.6678(12) 1_556 ?
Y1 O2 2.7034(12) 1_556 ?
Y1 B5 2.7063(19) 2_656 ?
Y1 O8 2.8689(12) 4_666 ?
Y1 B1 2.9159(19) 4_676 ?
Zn1 O7 2.0265(12) . ?
Zn1 O1 2.0318(13) 4_676 ?
Zn1 O4 2.0794(12) 2_655 ?
Zn1 O1 2.1374(12) 2_645 ?
Zn1 O8 2.1503(12) 2_655 ?
Zn1 O6 2.4731(12) 2_655 ?
B1 O2 1.359(2) . ?
B1 O5 1.366(2) . ?
B1 O1 1.373(2) . ?
B2 O4 1.455(2) . ?
B2 O3 1.482(2) . ?
B2 O2 1.501(2) . ?
B2 O8 1.502(2) 2_655 ?
B3 O5 1.458(2) . ?
B3 O6 1.462(2) . ?
B3 O4 1.466(2) . ?
B3 O7 1.490(2) . ?
B4 O10 1.454(2) . ?
B4 O3 1.471(2) 4_566 ?
B4 O6 1.474(2) . ?
B4 O8 1.493(2) . ?
B5 O9 1.337(2) . ?
B5 O7 1.366(2) . ?
B5 O10 1.391(2) . ?

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
O9 Y1 O9 151.341(13) . 2_656 ?
O9 Y1 O6 75.74(4) . 3_666 ?
O9 Y1 O6 75.65(4) 2_656 3_666 ?
O9 Y1 O10 142.01(4) . 2_656 ?
O9 Y1 O10 59.39(4) 2_656 2_656 ?
O6 Y1 O10 122.09(4) 3_666 2_656 ?
O9 Y1 O1 71.39(4) . 4_676 ?
O9 Y1 O1 125.44(4) 2_656 4_676 ?
O6 Y1 O1 124.81(4) 3_666 4_676 ?
O10 Y1 O1 111.02(4) 2_656 4_676 ?
O9 Y1 O5 126.38(4) . 4_676 ?
O9 Y1 O5 71.57(4) 2_656 4_676 ?
O6 Y1 O5 126.94(4) 3_666 4_676 ?
O10 Y1 O5 72.62(4) 2_656 4_676 ?
O1 Y1 O5 55.69(4) 4_676 4_676 ?
O9 Y1 O3 92.93(4) . 2_655 ?
O9 Y1 O3 69.75(4) 2_656 2_655 ?
O6 Y1 O3 56.89(4) 3_666 2_655 ?
O10 Y1 O3 125.06(4) 2_656 2_655 ?
O1 Y1 O3 81.73(4) 4_676 2_655 ?
O5 Y1 O3 72.96(4) 4_676 2_655 ?
O9 Y1 O3 68.59(4) . 1_556 ?
O9 Y1 O3 116.90(4) 2_656 1_556 ?
O6 Y1 O3 96.93(4) 3_666 1_556 ?
O10 Y1 O3 75.67(4) 2_656 1_556 ?
O1 Y1 O3 110.17(4) 4_676 1_556 ?
O5 Y1 O3 134.97(4) 4_676 1_556 ?
O3 Y1 O3 151.89(2) 2_655 1_556 ?
O9 Y1 O2 103.34(4) . 1_556 ?
O9 Y1 O2 68.04(4) 2_656 1_556 ?
O6 Y1 O2 69.75(4) 3_666 1_556 ?
O10 Y1 O2 61.07(4) 2_656 1_556 ?
O1 Y1 O2 160.36(4) 4_676 1_556 ?
O5 Y1 O2 129.33(4) 4_676 1_556 ?
O3 Y1 O2 117.76(4) 2_655 1_556 ?
O3 Y1 O2 51.54(4) 1_556 1_556 ?
O9 Y1 B5 157.79(5) . 2_656 ?
O9 Y1 B5 29.58(5) 2_656 2_656 ?
O6 Y1 B5 95.16(5) 3_666 2_656 ?
O10 Y1 B5 30.92(5) 2_656 2_656 ?
O1 Y1 B5 128.73(5) 4_676 2_656 ?
O5 Y1 B5 75.33(5) 4_676 2_656 ?
O3 Y1 B5 98.98(5) 2_655 2_656 ?
O3 Y1 B5 92.97(5) 1_556 2_656 ?
O2 Y1 B5 54.49(5) 1_556 2_656 ?
O9 Y1 O8 83.28(4) . 4_666 ?
O9 Y1 O8 123.15(4) 2_656 4_666 ?
O6 Y1 O8 147.59(4) 3_666 4_666 ?
O10 Y1 O8 64.31(4) 2_656 4_666 ?
O1 Y1 O8 68.86(4) 4_676 4_666 ?
O5 Y1 O8 85.42(4) 4_676 4_666 ?
O3 Y1 O8 150.04(4) 2_655 4_666 ?
O3 Y1 O8 51.91(3) 1_556 4_666 ?
O2 Y1 O8 91.92(3) 1_556 4_666 ?
B5 Y1 O8 95.18(5) 2_656 4_666 ?
O9 Y1 B1 98.85(5) . 4_676 ?
O9 Y1 B1 98.49(5) 2_656 4_676 ?
O6 Y1 B1 131.12(5) 3_666 4_676 ?
O10 Y1 B1 92.22(5) 2_656 4_676 ?
O1 Y1 B1 27.84(5) 4_676 4_676 ?
O5 Y1 B1 27.86(5) 4_676 4_676 ?
O3 Y1 B1 75.33(5) 2_655 4_676 ?
O3 Y1 B1 126.81(4) 1_556 4_676 ?
O2 Y1 B1 153.26(5) 1_556 4_676 ?
B5 Y1 B1 102.27(5) 2_656 4_676 ?
O8 Y1 B1 75.94(4) 4_666 4_676 ?
O7 Zn1 O1 113.01(5) . 4_676 ?
O7 Zn1 O4 99.66(5) . 2_655 ?
O1 Zn1 O4 86.88(5) 4_676 2_655 ?
O7 Zn1 O1 88.97(5) . 2_645 ?
O1 Zn1 O1 79.57(5) 4_676 2_645 ?
O4 Zn1 O1 165.99(5) 2_655 2_645 ?
O7 Zn1 O8 93.34(5) . 2_655 ?
O1 Zn1 O8 150.81(5) 4_676 2_655 ?
O4 Zn1 O8 101.39(5) 2_655 2_655 ?
O1 Zn1 O8 89.00(5) 2_645 2_655 ?
O7 Zn1 O6 141.42(5) . 2_655 ?
O1 Zn1 O6 100.23(4) 4_676 2_655 ?
O4 Zn1 O6 62.00(4) 2_655 2_655 ?
O1 Zn1 O6 116.80(4) 2_645 2_655 ?
O8 Zn1 O6 61.21(4) 2_655 2_655 ?
O7 Zn1 Y1 112.33(4) . 3_766 ?
O1 Zn1 Y1 101.53(3) 4_676 3_766 ?
O4 Zn1 Y1 139.78(3) 2_655 3_766 ?
O1 Zn1 Y1 42.12(3) 2_645 3_766 ?
O8 Zn1 Y1 54.68(3) 2_655 3_766 ?
O6 Zn1 Y1 77.78(3) 2_655 3_766 ?
O2 B1 O5 121.62(15) . . ?
O2 B1 O1 125.69(16) . . ?
O5 B1 O1 112.68(15) . . ?
O2 B1 Y1 179.50(13) . 4_575 ?
O5 B1 Y1 57.89(8) . 4_575 ?
O1 B1 Y1 54.80(8) . 4_575 ?
O4 B2 O3 113.94(14) . . ?
O4 B2 O2 109.19(13) . . ?
O3 B2 O2 103.05(13) . . ?
O4 B2 O8 109.38(14) . 2_655 ?
O3 B2 O8 112.27(13) . 2_655 ?
O2 B2 O8 108.71(13) . 2_655 ?
O5 B3 O6 110.24(13) . . ?
O5 B3 O4 112.54(14) . . ?
O6 B3 O4 108.01(13) . . ?
O5 B3 O7 106.09(13) . . ?
O6 B3 O7 111.68(14) . . ?
O4 B3 O7 108.31(13) . . ?
O10 B4 O3 110.72(14) . 4_566 ?
O10 B4 O6 110.40(13) . . ?
O3 B4 O6 105.69(13) 4_566 . ?
O10 B4 O8 113.48(13) . . ?
O3 B4 O8 110.14(13) 4_566 . ?
O6 B4 O8 106.02(13) . . ?
O10 B4 Y1 119.14(10) . 3_666 ?
O3 B4 Y1 56.93(8) 4_566 3_666 ?
O6 B4 Y1 49.29(7) . 3_666 ?
O8 B4 Y1 126.92(11) . 3_666 ?
O9 B5 O7 123.52(15) . . ?
O9 B5 O10 116.25(15) . . ?
O7 B5 O10 120.22(15) . . ?
O9 B5 Y1 58.66(9) . 2_646 ?
O7 B5 Y1 161.46(12) . 2_646 ?
O10 B5 Y1 60.81(8) . 2_646 ?
B1 O1 Zn1 117.79(11) . 4_575 ?
B1 O1 Zn1 122.81(11) . 2_655 ?
Zn1 O1 Zn1 100.44(5) 4_575 2_655 ?
B1 O1 Y1 97.36(10) . 4_575 ?
Zn1 O1 Y1 116.97(5) 4_575 4_575 ?
Zn1 O1 Y1 101.25(5) 2_655 4_575 ?
B1 O2 B2 121.19(13) . . ?
B1 O2 Y1 141.35(11) . 1_554 ?
B2 O2 Y1 97.43(9) . 1_554 ?
B4 O3 B2 124.26(13) 4_665 . ?
B4 O3 Y1 94.23(9) 4_665 2_645 ?
B2 O3 Y1 132.78(10) . 2_645 ?
B4 O3 Y1 100.96(9) 4_665 1_554 ?
B2 O3 Y1 99.42(9) . 1_554 ?
Y1 O3 Y1 98.53(4) 2_645 1_554 ?
B2 O4 B3 119.31(13) . . ?
B2 O4 Zn1 136.84(10) . 2_645 ?
B3 O4 Zn1 102.62(9) . 2_645 ?
B1 O5 B3 121.82(14) . . ?
B1 O5 Y1 94.25(10) . 4_575 ?
B3 O5 Y1 143.63(10) . 4_575 ?
B3 O6 B4 120.83(13) . . ?
B3 O6 Y1 129.97(10) . 3_666 ?
B4 O6 Y1 102.45(9) . 3_666 ?
B3 O6 Zn1 86.45(9) . 2_645 ?
B4 O6 Zn1 89.77(9) . 2_645 ?
Y1 O6 Zn1 119.65(5) 3_666 2_645 ?
B5 O7 B3 123.51(13) . . ?
B5 O7 Zn1 112.44(10) . . ?
B3 O7 Zn1 122.84(10) . . ?
B4 O8 B2 120.77(13) . 2_645 ?
B4 O8 Zn1 102.66(10) . 2_645 ?
B2 O8 Zn1 120.70(10) 2_645 2_645 ?
B4 O8 Y1 92.08(9) . 4_565 ?
B2 O8 Y1 125.32(9) 2_645 4_565 ?
Zn1 O8 Y1 87.62(4) 2_645 4_565 ?
B5 O9 Y1 140.50(11) . . ?
B5 O9 Y1 91.76(10) . 2_646 ?
Y1 O9 Y1 120.57(5) . 2_646 ?
B5 O10 B4 119.78(14) . . ?
B5 O10 Y1 88.26(10) . 2_646 ?
B4 O10 Y1 134.96(10) . 2_646 ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.134

