# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_w
_database_code_depnum_ccdc_archive 'CCDC 1892775'
loop_
_audit_author_name
_audit_author_address
'Hai-Xia Zhang'
;FJIRSM
China
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            BIF-95-Co
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H36 B2 Co3 N14 O17'
_chemical_formula_weight         1219.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.697(8)
_cell_length_b                   11.981(3)
_cell_length_c                   22.084(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.738(16)
_cell_angle_gamma                90
_cell_volume                     7056(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      2.0677
_cell_measurement_theta_max      27.5709

_exptl_crystal_description       bulk
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             2476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29596
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8074
_reflns_number_gt                4712
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8074
_refine_ls_number_parameters     383
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.3714
_refine_ls_wR_factor_gt          0.3277
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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
Co1 Co 0.0000 0.81324(11) 0.2500 0.0445(4) Uani 1 2 d S T P . .
Co2 Co -0.09937(4) 0.97416(8) 0.23367(4) 0.0443(3) Uani 1 1 d . . . . .
O1 O -0.0265(2) 1.1808(4) -0.1629(2) 0.0538(13) Uani 1 1 d . . . . .
O2 O -0.07006(19) 0.8216(4) 0.2123(2) 0.0462(11) Uani 1 1 d . . . . .
O3 O -0.0911(2) 1.0607(5) -0.1747(2) 0.0539(13) Uani 1 1 d . . . . .
O5 O -0.0906(2) 1.0097(5) 0.1418(2) 0.0593(14) Uani 1 1 d . . . . .
O6 O -0.0174(2) 1.0995(5) 0.1478(2) 0.0703(17) Uani 1 1 d . . . . .
N8 N -0.3827(2) 0.6388(4) 0.2457(3) 0.0446(14) Uani 1 1 d . . . . .
N9 N -0.3420(2) 0.7993(5) 0.2436(3) 0.0540(16) Uani 1 1 d . . . . .
N10 N -0.2551(2) 0.8856(5) 0.2367(3) 0.0534(16) Uani 1 1 d . . . . .
N11 N -0.3307(2) 1.0125(5) 0.2423(3) 0.0529(15) Uani 1 1 d . . . . .
C12 C -0.0601(3) 1.1042(6) -0.0752(3) 0.0476(16) Uani 1 1 d . . . . .
C13 C -0.0583(3) 1.0774(6) 0.0513(3) 0.0487(17) Uani 1 1 d . . . . .
C14 C -0.0590(3) 1.1163(6) -0.1432(3) 0.0469(16) Uani 1 1 d . . . . .
C15 C -0.0549(3) 1.0614(6) 0.1194(3) 0.0510(18) Uani 1 1 d . . . . .
C16 C -0.2114(3) 0.9336(6) 0.2591(3) 0.0503(17) Uani 1 1 d . . . . .
C18 C -0.3623(3) 1.0718(7) 0.2753(4) 0.060(2) Uani 1 1 d . . . . .
C19 C -0.3491(3) 0.7065(5) 0.2742(3) 0.0450(16) Uani 1 1 d . . . . .
N20 N -0.3732(3) 1.1676(6) 0.2444(4) 0.069(2) Uani 1 1 d . . . . .
C21 C -0.0871(4) 1.0093(8) 0.0122(4) 0.064(2) Uani 1 1 d . . . . .
C22 C -0.2090(4) 1.0006(9) 0.3174(4) 0.071(3) Uani 1 1 d . . . . .
H H -0.2226 0.9561 0.3500 0.106 Uiso 1 1 calc R U . . .
HA H -0.2287 1.0691 0.3117 0.106 Uiso 1 1 calc R U . . .
HB H -0.1740 1.0199 0.3282 0.106 Uiso 1 1 calc R U . . .
C23 C -0.0886(3) 1.0252(8) -0.0496(4) 0.065(2) Uani 1 1 d . . . . .
HC H -0.1101 0.9799 -0.0748 0.078 Uiso 1 1 calc R U . . .
C24 C -0.0302(4) 1.1739(7) -0.0367(3) 0.066(2) Uani 1 1 d . . . . .
HD H -0.0103 1.2308 -0.0534 0.079 Uiso 1 1 calc R U . . .
N25 N -0.1742(2) 0.9197(5) 0.2227(3) 0.0493(14) Uani 1 1 d . . . . .
C26 C -0.3219(4) 0.6816(7) 0.3340(4) 0.067(2) Uani 1 1 d . . . . .
HE H -0.2857 0.6803 0.3286 0.100 Uiso 1 1 calc R U . . .
HF H -0.3326 0.6089 0.3489 0.100 Uiso 1 1 calc R U . . .
HG H -0.3296 0.7396 0.3634 0.100 Uiso 1 1 calc R U . . .
C27 C -0.2437(3) 0.8374(7) 0.1837(4) 0.059(2) Uani 1 1 d . . . . .
HH H -0.2662 0.7970 0.1573 0.071 Uiso 1 1 calc R U . . .
C28 C -0.0299(4) 1.1593(8) 0.0245(3) 0.070(3) Uani 1 1 d . . . . .
C30 C -0.1943(3) 0.8568(7) 0.1749(4) 0.058(2) Uani 1 1 d . . . . .
HI H -0.1765 0.8313 0.1414 0.070 Uiso 1 1 calc R U . . .
C32 C -0.3730(3) 0.7924(7) 0.1917(4) 0.066(2) Uani 1 1 d . . . . .
HJ H -0.3762 0.8465 0.1603 0.079 Uiso 1 1 calc R U . . .
C33 C -0.3481(4) 1.1647(7) 0.1918(5) 0.074(3) Uani 1 1 d . . . . .
HK H -0.3492 1.2214 0.1617 0.089 Uiso 1 1 calc R U . . .
C34 C -0.3977(3) 0.6951(6) 0.1940(4) 0.057(2) Uani 1 1 d . . . . .
HL H -0.4219 0.6692 0.1643 0.069 Uiso 1 1 calc R U . . .
B35 B -0.3067(3) 0.8970(7) 0.2644(5) 0.054(2) Uani 1 1 d . . . . .
HM H -0.3023 0.8968 0.3096 0.065 Uiso 1 1 calc R U . . .
C37 C -0.3222(4) 1.0703(8) 0.1893(4) 0.071(2) Uani 1 1 d . . . . .
HN H -0.3018 1.0470 0.1575 0.085 Uiso 1 1 calc R U . . .
O38 O 0.0000 0.6380(8) 0.2500 0.090(3) Uani 1 2 d DS T P . .
C41 C -0.3802(4) 1.0443(9) 0.3333(5) 0.083(3) Uani 1 1 d . . . . .
HO H -0.3933 0.9679 0.3325 0.124 Uiso 1 1 calc R U . . .
HP H -0.4069 1.0962 0.3432 0.124 Uiso 1 1 calc R U . . .
HQ H -0.3526 1.0499 0.3640 0.124 Uiso 1 1 calc R U . . .
N3 N -0.1133(10) 0.907(3) 0.0360(9) 0.121(9) Uani 0.5 1 d . . P . .
O8 O -0.0390(11) 1.3155(17) 0.0914(11) 0.150(9) Uani 0.5 1 d . . P . .
O9 O 0.0329(12) 1.267(2) 0.0576(9) 0.169(11) Uani 0.5 1 d . . P . .
N1 N -0.0118(11) 1.254(2) 0.0607(10) 0.117(8) Uani 0.5 1 d . . P . .
O4 O -0.0900(14) 0.8277(18) 0.0654(9) 0.181(14) Uani 0.5 1 d . . P . .
O7 O -0.1587(10) 0.907(3) 0.0228(11) 0.228(17) Uani 0.5 1 d . . P . .
O10 O 0.0000 1.0014(6) 0.2500 0.088(4) Uani 1 2 d S T P . .
C3 C 0.0157(7) 0.491(2) 0.1901(7) 0.35(2) Uani 1 1 d D . . . .
C4 C 0.0000 0.5341(12) 0.2500 0.183(13) Uiso 1 2 d DS . P . .
O11 O 0.0000 0.342(3) 0.2500 0.305(15) Uiso 1 2 d S . P . .


_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
Co1 O2 2.013(5) . ?
Co1 O2 2.013(5) 2 ?
Co1 O1 2.081(5) 6_576 ?
Co1 O1 2.081(5) 5_575 ?
Co1 O38 2.099(10) . ?
Co1 O10 2.254(7) . ?
Co2 O2 2.051(5) . ?
Co2 O3 2.068(5) 6_576 ?
Co2 N8 2.086(5) 4_455 ?
Co2 O5 2.098(5) . ?
Co2 N25 2.104(6) . ?
O1 C14 1.256(9) . ?
O1 Co1 2.081(5) 5_575 ?
O3 C14 1.268(8) . ?
O3 Co2 2.068(5) 6_575 ?
O5 C15 1.256(10) . ?
O6 C15 1.243(9) . ?
N8 C19 1.344(8) . ?
N8 C34 1.370(9) . ?
N8 Co2 2.086(5) 4_445 ?
N9 C19 1.321(9) . ?
N9 C32 1.383(10) . ?
N9 B35 1.558(10) . ?
N10 C27 1.353(10) . ?
N10 C16 1.372(9) . ?
N10 B35 1.538(12) . ?
N11 C18 1.342(11) . ?
N11 C37 1.389(11) . ?
N11 B35 1.593(10) . ?
C12 C23 1.354(11) . ?
C12 C24 1.412(10) . ?
C12 C14 1.510(9) . ?
C13 C28 1.390(11) . ?
C13 C21 1.394(10) . ?
C13 C15 1.514(9) . ?
C16 N25 1.318(10) . ?
C16 C22 1.516(10) . ?
C18 N20 1.358(10) . ?
C18 C41 1.428(13) . ?
C19 C26 1.505(10) . ?
N20 C33 1.370(13) . ?
C21 C23 1.377(11) . ?
C21 N3 1.52(2) . ?
C24 C28 1.362(10) . ?
N25 C30 1.384(9) . ?
C27 C30 1.362(12) . ?
C28 N1 1.46(3) . ?
C32 C34 1.342(11) . ?
C33 C37 1.329(12) . ?
O38 C4 1.245(10) . ?
N3 O7 1.23(3) . ?
N3 O4 1.29(4) . ?
O8 N1 1.25(3) . ?
O9 N1 1.21(3) . ?
C3 C4 1.497(10) . ?
C4 C3 1.497(10) 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
O2 Co1 O2 174.3(3) . 2 ?
O2 Co1 O1 91.7(2) . 6_576 ?
O2 Co1 O1 88.1(2) 2 6_576 ?
O2 Co1 O1 88.1(2) . 5_575 ?
O2 Co1 O1 91.7(2) 2 5_575 ?
O1 Co1 O1 176.0(3) 6_576 5_575 ?
O2 Co1 O38 92.87(13) . . ?
O2 Co1 O38 92.87(13) 2 . ?
O1 Co1 O38 91.98(14) 6_576 . ?
O1 Co1 O38 91.98(14) 5_575 . ?
O2 Co1 O10 87.13(13) . . ?
O2 Co1 O10 87.13(13) 2 . ?
O1 Co1 O10 88.02(14) 6_576 . ?
O1 Co1 O10 88.02(14) 5_575 . ?
O38 Co1 O10 180.0 . . ?
O2 Co2 O3 91.2(2) . 6_576 ?
O2 Co2 N8 170.7(2) . 4_455 ?
O3 Co2 N8 89.5(2) 6_576 4_455 ?
O2 Co2 O5 84.1(2) . . ?
O3 Co2 O5 167.5(2) 6_576 . ?
N8 Co2 O5 93.2(2) 4_455 . ?
O2 Co2 N25 93.9(2) . . ?
O3 Co2 N25 96.1(2) 6_576 . ?
N8 Co2 N25 95.3(2) 4_455 . ?
O5 Co2 N25 95.8(2) . . ?
C14 O1 Co1 127.8(4) . 5_575 ?
Co1 O2 Co2 107.9(2) . . ?
C14 O3 Co2 132.9(5) . 6_575 ?
C15 O5 Co2 127.0(5) . . ?
C19 N8 C34 104.9(6) . . ?
C19 N8 Co2 128.6(4) . 4_445 ?
C34 N8 Co2 125.9(5) . 4_445 ?
C19 N9 C32 106.2(6) . . ?
C19 N9 B35 125.5(6) . . ?
C32 N9 B35 128.3(7) . . ?
C27 N10 C16 105.5(7) . . ?
C27 N10 B35 128.7(7) . . ?
C16 N10 B35 125.6(7) . . ?
C18 N11 C37 109.0(7) . . ?
C18 N11 B35 123.2(7) . . ?
C37 N11 B35 127.7(7) . . ?
C23 C12 C24 118.4(7) . . ?
C23 C12 C14 121.3(6) . . ?
C24 C12 C14 120.3(7) . . ?
C28 C13 C21 116.5(7) . . ?
C28 C13 C15 120.4(6) . . ?
C21 C13 C15 123.1(7) . . ?
O1 C14 O3 126.4(6) . . ?
O1 C14 C12 116.9(6) . . ?
O3 C14 C12 116.7(6) . . ?
O6 C15 O5 126.2(7) . . ?
O6 C15 C13 117.5(7) . . ?
O5 C15 C13 116.2(6) . . ?
N25 C16 N10 112.4(6) . . ?
N25 C16 C22 125.6(7) . . ?
N10 C16 C22 121.9(7) . . ?
N11 C18 N20 107.5(8) . . ?
N11 C18 C41 127.6(8) . . ?
N20 C18 C41 124.9(9) . . ?
N9 C19 N8 112.1(6) . . ?
N9 C19 C26 122.8(6) . . ?
N8 C19 C26 125.1(6) . . ?
C18 N20 C33 107.6(8) . . ?
C23 C21 C13 121.6(7) . . ?
C23 C21 N3 117.6(10) . . ?
C13 C21 N3 120.5(9) . . ?
C12 C23 C21 121.3(7) . . ?
C28 C24 C12 119.9(7) . . ?
C16 N25 C30 104.9(6) . . ?
C16 N25 Co2 129.1(5) . . ?
C30 N25 Co2 126.1(6) . . ?
N10 C27 C30 108.1(7) . . ?
C24 C28 C13 122.4(7) . . ?
C24 C28 N1 115.5(11) . . ?
C13 C28 N1 119.3(12) . . ?
C27 C30 N25 109.1(7) . . ?
C34 C32 N9 107.3(7) . . ?
C37 C33 N20 109.5(8) . . ?
C32 C34 N8 109.5(7) . . ?
N10 B35 N9 110.9(7) . . ?
N10 B35 N11 108.1(7) . . ?
N9 B35 N11 109.4(6) . . ?
C33 C37 N11 106.4(8) . . ?
C4 O38 Co1 180.0 . . ?
O7 N3 O4 124(3) . . ?
O7 N3 C21 112(3) . . ?
O4 N3 C21 123(2) . . ?
O9 N1 O8 124(3) . . ?
O9 N1 C28 112(3) . . ?
O8 N1 C28 125(2) . . ?
O38 C4 C3 109.9(12) . 2 ?
O38 C4 C3 109.9(12) . . ?
C3 C4 C3 140(2) 2 . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.151

