# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_pl
_database_code_depnum_ccdc_archive 'CCDC 2073758'
loop_
_audit_author_name
_audit_author_address
'Bo-liang Liu'
;Xiamen University
China
;
_audit_update_record             
;
2021-03-31 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H4 B Gd O7'
_chemical_formula_sum            'C H4 B Gd O7'
_chemical_formula_weight         296.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 '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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.1685(4)
_cell_length_b                   8.8840(6)
_cell_length_c                   9.1876(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     503.49(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1745
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      72.7490
_cell_measurement_theta_min      7.7780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    85.215
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        64.972
_diffrn_reflns_theta_max         64.972
_diffrn_reflns_theta_min         7.179
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                382
_reflns_number_total             457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         457
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+1.2755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 H1_$2-H1_$1
 2.1 with sigma of 0.05
 H1_$3-H2
 2.15 with sigma of 0.05
 O2-H2
 0.85 with sigma of 0.05
 H2-H2_$4
 2.15 with sigma of 0.05
 Gd1-H1
 3.296649 with sigma of 0.02
 B1-H1
 1.949267 with sigma of 0.02
3. Rigid bond restraints
 O3, C1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
B1 \\sim C1 \\sim O3 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.2 and sigma
for terminal atoms of 0.4
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.99990(8) 0.250000 -0.500000 0.0253(5) Uani 1 2 d DS TU P . .
O2 O -1.6450(7) 0.1512(4) -0.4144(5) 0.0131(10) Uani 1 1 d D U . . .
O1 O -1.3570(7) 0.1625(5) -0.5969(5) 0.0150(10) Uani 1 1 d D U . . .
H1 H -1.437(4) 0.094(3) -0.638(3) 0.023 Uiso 1 1 d D U . . .
O3 O -1.1001(8) 0.4664(6) -0.6288(5) 0.0271(12) Uani 1 1 d . U . . .
O4 O -1.0599(12) 0.6756(8) -0.750000 0.0287(16) Uani 1 2 d S TU P . .
C1 C -1.0877(14) 0.5321(10) -0.750000 0.0162(17) Uani 1 2 d S TU P . .
B1 B -1.5004(13) 0.250000 -0.500000 0.014(4) Uani 1 2 d DS TU P . .
H2 H -1.537(10) 0.143(6) -0.366(3) 0.13(7) Uiso 1 1 d 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 O2 2.487(4) 1_655 ?
Gd1 O2 2.487(4) 3_654 ?
Gd1 O1 2.500(4) . ?
Gd1 O1 2.500(4) 3_554 ?
Gd1 O3 2.341(5) . ?
Gd1 O3 2.851(6) 5_364 ?
Gd1 O3 2.341(5) 3_554 ?
Gd1 O3 2.851(6) 7_355 ?
Gd1 O4 2.418(2) 5_364 ?
Gd1 O4 2.418(2) 7_355 ?
Gd1 C1 3.052(6) 5_364 ?
Gd1 C1 3.052(6) 7_355 ?
O2 B1 1.478(6) . ?
O2 H2 0.80(5) . ?
O1 H1 0.872(9) . ?
O1 B1 1.476(6) . ?
O3 C1 1.259(7) . ?
O4 C1 1.287(11) . ?
B1 H2 1.57(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O2 56.59(18) 1_655 3_654 ?
O2 Gd1 O1 141.14(14) 3_654 3_554 ?
O2 Gd1 O1 140.63(15) 3_654 . ?
O2 Gd1 O1 140.63(15) 1_655 3_554 ?
O2 Gd1 O1 141.14(14) 1_655 . ?
O2 Gd1 O3 89.43(13) 1_655 5_364 ?
O2 Gd1 O3 89.43(13) 3_654 7_355 ?
O2 Gd1 O3 68.21(14) 1_655 7_355 ?
O2 Gd1 O3 68.21(14) 3_654 5_364 ?
O2 Gd1 C1 81.85(17) 1_655 7_355 ?
O2 Gd1 C1 80.21(18) 1_655 5_364 ?
O2 Gd1 C1 81.85(17) 3_654 5_364 ?
O2 Gd1 C1 80.21(18) 3_654 7_355 ?
O1 Gd1 O1 56.43(18) 3_554 . ?
O1 Gd1 O3 127.83(14) 3_554 7_355 ?
O1 Gd1 O3 76.58(13) . 7_355 ?
O1 Gd1 O3 127.83(14) . 5_364 ?
O1 Gd1 O3 76.58(13) 3_554 5_364 ?
O1 Gd1 C1 71.98(18) 3_554 5_364 ?
O1 Gd1 C1 71.99(18) . 7_355 ?
O1 Gd1 C1 128.41(18) . 5_364 ?
O1 Gd1 C1 128.41(18) 3_554 7_355 ?
O3 Gd1 O2 77.44(14) 3_554 1_655 ?
O3 Gd1 O2 133.03(16) . 1_655 ?
O3 Gd1 O2 77.44(14) . 3_654 ?
O3 Gd1 O2 133.03(16) 3_554 3_654 ?
O3 Gd1 O1 80.97(16) 3_554 3_554 ?
O3 Gd1 O1 80.96(16) . . ?
O3 Gd1 O1 72.04(16) . 3_554 ?
O3 Gd1 O1 72.04(16) 3_554 . ?
O3 Gd1 O3 125.0(2) 3_554 5_364 ?
O3 Gd1 O3 62.7(2) . 5_364 ?
O3 Gd1 O3 125.0(2) . 7_355 ?
O3 Gd1 O3 62.7(2) 3_554 7_355 ?
O3 Gd1 O3 149.4(2) 3_554 . ?
O3 Gd1 O3 155.0(2) 5_364 7_355 ?
O3 Gd1 O4 77.6(2) 3_554 5_364 ?
O3 Gd1 O4 107.2(2) 3_554 7_355 ?
O3 Gd1 O4 107.2(2) . 5_364 ?
O3 Gd1 O4 77.6(2) . 7_355 ?
O3 Gd1 C1 146.57(18) 5_364 7_355 ?
O3 Gd1 C1 24.33(17) 5_364 5_364 ?
O3 Gd1 C1 84.61(19) . 5_364 ?
O3 Gd1 C1 84.61(19) 3_554 7_355 ?
O3 Gd1 C1 24.33(17) 7_355 7_355 ?
O3 Gd1 C1 100.80(18) . 7_355 ?
O3 Gd1 C1 100.80(18) 3_554 5_364 ?
O3 Gd1 C1 146.57(18) 7_355 5_364 ?
O4 Gd1 O2 70.2(2) 7_355 3_654 ?
O4 Gd1 O2 94.00(19) 5_364 3_654 ?
O4 Gd1 O2 94.00(19) 7_355 1_655 ?
O4 Gd1 O2 70.2(2) 5_364 1_655 ?
O4 Gd1 O1 123.9(2) 5_364 . ?
O4 Gd1 O1 73.2(2) 7_355 . ?
O4 Gd1 O1 73.2(2) 5_364 3_554 ?
O4 Gd1 O1 123.9(2) 7_355 3_554 ?
O4 Gd1 O3 48.04(18) 5_364 5_364 ?
O4 Gd1 O3 48.04(18) 7_355 7_355 ?
O4 Gd1 O3 127.06(19) 7_355 5_364 ?
O4 Gd1 O3 127.06(19) 5_364 7_355 ?
O4 Gd1 O4 162.4(4) 5_364 7_355 ?
O4 Gd1 C1 149.4(2) 7_355 5_364 ?
O4 Gd1 C1 149.4(2) 5_364 7_355 ?
O4 Gd1 C1 23.8(2) 5_364 5_364 ?
O4 Gd1 C1 23.8(2) 7_355 7_355 ?
C1 Gd1 C1 159.6(3) 5_364 7_355 ?
Gd1 O2 H2 159(4) 1_455 . ?
B1 O2 Gd1 98.8(3) . 1_455 ?
B1 O2 H2 81(4) . . ?
Gd1 O1 H1 150(2) . . ?
B1 O1 Gd1 98.6(3) . . ?
B1 O1 H1 107.1(17) . . ?
Gd1 O3 Gd1 117.3(2) . 5_364 ?
C1 O3 Gd1 144.2(5) . . ?
C1 O3 Gd1 86.8(5) . 5_364 ?
Gd1 O4 Gd1 143.5(3) 5_364 2_364 ?
C1 O4 Gd1 106.92(17) . 5_364 ?
C1 O4 Gd1 106.92(17) . 2_364 ?
Gd1 C1 Gd1 97.6(3) 5_364 2_364 ?
O3 C1 Gd1 68.8(4) . 5_364 ?
O3 C1 Gd1 68.8(4) 6_554 2_364 ?
O3 C1 Gd1 165.9(6) 6_554 5_364 ?
O3 C1 Gd1 165.9(6) . 2_364 ?
O3 C1 O3 124.3(9) . 6_554 ?
O3 C1 O4 117.8(5) 6_554 . ?
O3 C1 O4 117.8(5) . . ?
O4 C1 Gd1 49.29(14) . 2_364 ?
O4 C1 Gd1 49.29(14) . 5_364 ?
Gd1 B1 Gd1 180.0 1_455 . ?
Gd1 B1 H2 82(2) 1_455 . ?
Gd1 B1 H2 98(2) . . ?
O2 B1 Gd1 127.1(3) 3_554 . ?
O2 B1 Gd1 52.9(3) 3_554 1_455 ?
O2 B1 Gd1 127.1(3) . . ?
O2 B1 Gd1 52.9(3) . 1_455 ?
O2 B1 O2 105.8(6) . 3_554 ?
O2 B1 H2 134(2) 3_554 . ?
O2 B1 H2 30(2) . . ?
O1 B1 Gd1 53.2(3) . . ?
O1 B1 Gd1 126.8(3) 3_554 1_455 ?
O1 B1 Gd1 126.8(3) . 1_455 ?
O1 B1 Gd1 53.2(3) 3_554 . ?
O1 B1 O2 111.7(3) . . ?
O1 B1 O2 111.7(3) 3_554 3_554 ?
O1 B1 O2 110.7(3) 3_554 . ?
O1 B1 O2 110.7(3) . 3_554 ?
O1 B1 O1 106.4(6) . 3_554 ?
O1 B1 H2 104(2) . . ?
O1 B1 H2 86.2(18) 3_554 . ?

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
Gd1 O2 B1 Gd1 180.000(0) 1_455 . . . ?
Gd1 O2 B1 O2 -0.001(1) 1_455 . . 3_554 ?
Gd1 O2 B1 O1 -120.5(4) 1_455 . . . ?
Gd1 O2 B1 O1 121.2(4) 1_455 . . 3_554 ?
Gd1 O1 B1 Gd1 180.000(0) . . . 1_455 ?
Gd1 O1 B1 O2 -120.9(4) . . . . ?
Gd1 O1 B1 O2 121.5(4) . . . 3_554 ?
Gd1 O1 B1 O1 0.000(1) . . . 3_554 ?
Gd1 O3 C1 Gd1 17(2) 5_364 . . 2_364 ?
Gd1 O3 C1 Gd1 -118(2) . . . 2_364 ?
Gd1 O3 C1 Gd1 -135.2(8) . . . 5_364 ?
Gd1 O3 C1 O3 39.1(15) . . . 6_554 ?
Gd1 O3 C1 O3 174.3(8) 5_364 . . 6_554 ?
Gd1 O3 C1 O4 -5.5(8) 5_364 . . . ?
Gd1 O3 C1 O4 -140.7(8) . . . . ?
Gd1 O4 C1 Gd1 -166.2(6) 5_364 . . 2_364 ?
Gd1 O4 C1 Gd1 166.2(6) 2_364 . . 5_364 ?
Gd1 O4 C1 O3 -173.0(6) 5_364 . . 6_554 ?
Gd1 O4 C1 O3 6.8(9) 5_364 . . . ?
Gd1 O4 C1 O3 173.0(6) 2_364 . . . ?
Gd1 O4 C1 O3 -6.8(9) 2_364 . . 6_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
