# 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_11_a_sq
_audit_block_doi                 10.5517/ccdc.csd.cc21jz9w
_database_code_depnum_ccdc_archive 'CCDC 1893148'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201903600 2019
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing University
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H28 B12 Cu N4'
_chemical_formula_weight         565.76

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'
Cu Cu 0.3201 1.2651 '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                   28.764(2)
_cell_length_b                   17.1839(11)
_cell_length_c                   19.918(3)
_cell_angle_alpha                90
_cell_angle_beta                 133.107(2)
_cell_angle_gamma                90
_cell_volume                     7187.4(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8917
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.912
_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      173(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            24427
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.483
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6312
_reflns_number_gt                4925
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0659P)²+70.1835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6312
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
B1 B 0.3096(3) 0.4839(3) 0.7684(4) 0.0221(12) Uani 1 1 d . . . . .
H1A H 0.310240 0.490476 0.822880 0.027 Uiso 1 1 d R U . . .
B2 B 0.3495(3) 0.4129(3) 0.6849(4) 0.0233(12) Uani 1 1 d . . . . .
H2A H 0.377412 0.364964 0.688920 0.028 Uiso 1 1 d R U . . .
B3 B 0.2407(3) 0.4502(4) 0.6594(4) 0.0282(13) Uani 1 1 d . . . . .
H3A H 0.191474 0.425273 0.641578 0.034 Uiso 1 1 d R U . . .
B4 B 0.3119(3) 0.3949(3) 0.7270(4) 0.0282(13) Uani 1 1 d . . . . .
H4A H 0.313092 0.337974 0.750504 0.034 Uiso 1 1 d R U . . .
B5 B 0.2648(3) 0.4059(4) 0.6067(4) 0.0309(13) Uani 1 1 d . . . . .
H5A H 0.240170 0.358490 0.562688 0.037 Uiso 1 1 d R U . . .
B6 B 0.3716(3) 0.5134(3) 0.7037(4) 0.0249(12) Uani 1 1 d . . . . .
H6A H 0.414694 0.530635 0.720305 0.030 Uiso 1 1 d R U . . .
B7 B 0.2619(3) 0.5509(3) 0.6769(4) 0.0276(13) Uani 1 1 d . . . . .
H7A H 0.238691 0.603510 0.678978 0.033 Uiso 1 1 d R U . . .
B8 B 0.3774(3) 0.4607(4) 0.7859(4) 0.0284(13) Uani 1 1 d . . . . .
H8A H 0.420790 0.446036 0.849695 0.034 Uiso 1 1 d R U . . .
B9 B 0.3018(3) 0.4802(3) 0.5932(4) 0.0239(12) Uani 1 1 d . . . . .
H9A H 0.301268 0.483347 0.531909 0.029 Uiso 1 1 d R U . . .
B10 B 0.3471(3) 0.5573(3) 0.7559(4) 0.0268(12) Uani 1 1 d . . . . .
H10A H 0.370895 0.606413 0.802277 0.032 Uiso 1 1 d R U . . .
B11 B 0.2994(3) 0.5696(3) 0.6352(4) 0.0288(13) Uani 1 1 d . . . . .
H11A H 0.300348 0.626467 0.611436 0.035 Uiso 1 1 d R U . . .
B12 B 0.2346(3) 0.5028(4) 0.5766(4) 0.0345(14) Uani 1 1 d . . . . .
H12A H 0.186035 0.527420 0.511468 0.041 Uiso 1 1 d R U . . .
C1 C 0.4249(2) 0.5708(3) 0.5056(3) 0.0238(10) Uani 1 1 d . . . . .
H1 H 0.420534 0.534372 0.465643 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4790(2) 0.6172(3) 0.5617(3) 0.0287(11) Uani 1 1 d . . . . .
H2 H 0.511172 0.612259 0.560132 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4860(2) 0.6706(3) 0.6199(3) 0.0252(11) Uani 1 1 d . . . . .
C4 C 0.4369(2) 0.6755(3) 0.6195(4) 0.0299(12) Uani 1 1 d . . . . .
H4 H 0.439853 0.711477 0.658519 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3842(2) 0.6275(3) 0.5618(3) 0.0238(10) Uani 1 1 d . . . . .
H5 H 0.351180 0.631239 0.561560 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5423(3) 0.7170(3) 0.6794(4) 0.0322(12) Uani 1 1 d . . . . .
C7 C 0.5884(2) 0.7564(3) 0.7269(4) 0.0301(12) Uani 1 1 d . . . . .
C8 C 0.6426(2) 0.8066(3) 0.7816(4) 0.0286(11) Uani 1 1 d . . . . .
C9 C 0.6927(2) 0.7985(3) 0.7858(4) 0.0307(12) Uani 1 1 d . . . . .
H9 H 0.693389 0.755979 0.756050 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7414(2) 0.8527(3) 0.8334(3) 0.0247(11) Uani 1 1 d . . . . .
H10 H 0.774990 0.847057 0.834986 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6956(2) 0.9187(3) 0.8766(3) 0.0271(11) Uani 1 1 d . . . . .
H11 H 0.697298 0.960727 0.909188 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6457(3) 0.8677(3) 0.8318(4) 0.0337(13) Uani 1 1 d . . . . .
H12 H 0.614142 0.873389 0.834360 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1875(2) 0.4404(3) 0.2587(3) 0.0227(10) Uani 1 1 d . . . . .
H13 H 0.191830 0.484853 0.235049 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1346(2) 0.3929(3) 0.1991(3) 0.0286(11) Uani 1 1 d . . . . .
H14 H 0.103148 0.405381 0.135468 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1273(2) 0.3279(3) 0.2316(3) 0.0281(11) Uani 1 1 d . . . . .
C16 C 0.1755(2) 0.3114(3) 0.3252(4) 0.0286(11) Uani 1 1 d . . . . .
H16 H 0.172893 0.266396 0.350156 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2267(2) 0.3605(3) 0.3811(3) 0.0232(10) Uani 1 1 d . . . . .
H17 H 0.259112 0.348736 0.444749 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0720(3) 0.2801(3) 0.1733(4) 0.0379(13) Uani 1 1 d . . . . .
C19 C 0.0257(3) 0.2407(3) 0.1261(4) 0.0323(12) Uani 1 1 d . . . . .
C20 C -0.0282(2) 0.1911(3) 0.0796(4) 0.0282(11) Uani 1 1 d . . . . .
C21 C -0.0295(3) 0.1350(3) 0.1285(4) 0.0301(12) Uani 1 1 d . . . . .
H21 H 0.005254 0.130775 0.193098 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0801(2) 0.0860(3) 0.0847(3) 0.0211(10) Uani 1 1 d . . . . .
H22 H -0.080384 0.049471 0.120212 0.025 Uiso 1 1 calc R U . . .
C23 C -0.1291(2) 0.1400(3) -0.0559(3) 0.0219(10) Uani 1 1 d . . . . .
H23 H -0.163528 0.140874 -0.120795 0.026 Uiso 1 1 calc R U . . .
C24 C -0.0803(2) 0.1935(3) -0.0157(3) 0.0253(11) Uani 1 1 d . . . . .
H24 H -0.082207 0.231278 -0.052230 0.030 Uiso 1 1 calc R U . . .
Cu1 Cu 0.30579(2) 0.49982(3) 0.43152(3) 0.01387(17) Uani 1 1 d . . . . .
N1 N 0.37871(18) 0.5760(2) 0.5062(2) 0.0181(8) Uani 1 1 d . . . . .
N2 N 0.74256(17) 0.9124(2) 0.8771(2) 0.0169(8) Uani 1 1 d . . . . .
N3 N 0.23259(17) 0.4251(2) 0.3485(2) 0.0159(8) Uani 1 1 d . . . . .
N4 N -0.12985(17) 0.0873(2) -0.0071(2) 0.0161(8) 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
B1 B3 1.761(8) . ?
B1 B4 1.761(8) . ?
B1 B7 1.765(8) . ?
B1 B8 1.776(8) . ?
B1 B10 1.785(8) . ?
B1 H1A 1.0773 . ?
B2 B9 1.770(7) . ?
B2 B8 1.779(8) . ?
B2 B5 1.788(8) . ?
B2 B4 1.791(8) . ?
B2 B6 1.789(8) . ?
B2 H2A 1.1127 . ?
B3 B4 1.773(8) . ?
B3 B5 1.776(8) . ?
B3 B12 1.781(8) . ?
B3 B7 1.789(8) . ?
B3 H3A 1.2748 . ?
B4 B5 1.782(8) . ?
B4 B8 1.782(9) . ?
B4 H4A 1.0759 . ?
B5 B12 1.781(9) . ?
B5 B9 1.798(8) . ?
B5 H5A 1.0415 . ?
B6 B10 1.772(8) . ?
B6 B8 1.776(8) . ?
B6 B9 1.778(8) . ?
B6 B11 1.798(8) . ?
B6 H6A 1.0849 . ?
B7 B12 1.773(8) . ?
B7 B11 1.785(8) . ?
B7 B10 1.795(8) . ?
B7 H7A 1.1415 . ?
B8 B10 1.777(8) . ?
B8 H8A 1.0335 . ?
B9 B12 1.769(8) . ?
B9 B11 1.774(8) . ?
B9 H9A 1.2099 . ?
B10 B11 1.789(8) . ?
B10 H10A 1.0826 . ?
B11 B12 1.784(9) . ?
B11 H11A 1.0930 . ?
B12 H12A 1.1560 . ?
C1 N1 1.341(6) . ?
C1 C2 1.390(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(7) . ?
C3 C6 1.429(7) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.339(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.182(7) . ?
C7 C8 1.428(7) . ?
C8 C9 1.391(7) . ?
C8 C12 1.410(7) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9500 . ?
C10 N2 1.332(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.347(6) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N3 1.333(6) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 C18 1.424(7) . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 N3 1.355(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.185(7) . ?
C19 C20 1.424(7) . ?
C20 C21 1.388(7) . ?
C20 C24 1.401(7) . ?
C21 C22 1.362(7) . ?
C21 H21 0.9500 . ?
C22 N4 1.347(6) . ?
C22 H22 0.9500 . ?
C23 N4 1.339(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
Cu1 N3 2.014(3) . ?
Cu1 N1 2.016(4) . ?
Cu1 N2 2.016(3) 8_465 ?
Cu1 N4 2.017(3) 8_556 ?

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
B3 B1 B4 60.5(3) . . ?
B3 B1 B7 61.0(3) . . ?
B4 B1 B7 109.5(4) . . ?
B3 B1 B8 109.1(4) . . ?
B4 B1 B8 60.5(3) . . ?
B7 B1 B8 108.8(4) . . ?
B3 B1 B10 109.8(4) . . ?
B4 B1 B10 109.1(4) . . ?
B7 B1 B10 60.8(3) . . ?
B8 B1 B10 59.9(3) . . ?
B3 B1 H1A 120.5 . . ?
B4 B1 H1A 125.7 . . ?
B7 B1 H1A 116.0 . . ?
B8 B1 H1A 124.3 . . ?
B10 B1 H1A 118.1 . . ?
B9 B2 B8 107.3(4) . . ?
B9 B2 B5 60.7(3) . . ?
B8 B2 B5 107.9(4) . . ?
B9 B2 B4 107.8(4) . . ?
B8 B2 B4 59.9(3) . . ?
B5 B2 B4 59.7(3) . . ?
B9 B2 B6 59.9(3) . . ?
B8 B2 B6 59.7(3) . . ?
B5 B2 B6 108.9(4) . . ?
B4 B2 B6 107.9(4) . . ?
B9 B2 H2A 124.8 . . ?
B8 B2 H2A 121.0 . . ?
B5 B2 H2A 120.0 . . ?
B4 B2 H2A 118.3 . . ?
B6 B2 H2A 124.4 . . ?
B1 B3 B4 59.8(3) . . ?
B1 B3 B5 107.8(4) . . ?
B4 B3 B5 60.3(3) . . ?
B1 B3 B12 106.9(4) . . ?
B4 B3 B12 107.8(4) . . ?
B5 B3 B12 60.1(3) . . ?
B1 B3 B7 59.6(3) . . ?
B4 B3 B7 107.8(4) . . ?
B5 B3 B7 108.1(4) . . ?
B12 B3 B7 59.6(3) . . ?
B1 B3 H3A 123.6 . . ?
B4 B3 H3A 121.3 . . ?
B5 B3 H3A 120.0 . . ?
B12 B3 H3A 121.7 . . ?
B7 B3 H3A 123.0 . . ?
B1 B4 B3 59.8(3) . . ?
B1 B4 B5 107.5(4) . . ?
B3 B4 B5 59.9(3) . . ?
B1 B4 B8 60.2(3) . . ?
B3 B4 B8 108.3(4) . . ?
B5 B4 B8 108.1(4) . . ?
B1 B4 B2 107.4(4) . . ?
B3 B4 B2 107.9(4) . . ?
B5 B4 B2 60.0(3) . . ?
B8 B4 B2 59.7(3) . . ?
B1 B4 H4A 125.8 . . ?
B3 B4 H4A 119.5 . . ?
B5 B4 H4A 116.8 . . ?
B8 B4 H4A 125.8 . . ?
B2 B4 H4A 120.8 . . ?
B3 B5 B12 60.1(3) . . ?
B3 B5 B4 59.8(3) . . ?
B12 B5 B4 107.4(4) . . ?
B3 B5 B2 107.9(4) . . ?
B12 B5 B2 107.0(4) . . ?
B4 B5 B2 60.2(3) . . ?
B3 B5 B9 107.2(4) . . ?
B12 B5 B9 59.2(3) . . ?
B4 B5 B9 107.0(4) . . ?
B2 B5 B9 59.2(3) . . ?
B3 B5 H5A 121.1 . . ?
B12 B5 H5A 123.6 . . ?
B4 B5 H5A 120.2 . . ?
B2 B5 H5A 121.5 . . ?
B9 B5 H5A 124.1 . . ?
B10 B6 B8 60.1(3) . . ?
B10 B6 B9 107.4(4) . . ?
B8 B6 B9 107.1(4) . . ?
B10 B6 B2 108.0(4) . . ?
B8 B6 B2 59.9(3) . . ?
B9 B6 B2 59.5(3) . . ?
B10 B6 B11 60.1(3) . . ?
B8 B6 B11 107.9(4) . . ?
B9 B6 B11 59.5(3) . . ?
B2 B6 B11 107.5(4) . . ?
B10 B6 H6A 122.4 . . ?
B8 B6 H6A 119.4 . . ?
B9 B6 H6A 123.5 . . ?
B2 B6 H6A 119.7 . . ?
B11 B6 H6A 124.8 . . ?
B1 B7 B12 107.1(4) . . ?
B1 B7 B11 108.0(4) . . ?
B12 B7 B11 60.2(3) . . ?
B1 B7 B3 59.4(3) . . ?
B12 B7 B3 60.0(3) . . ?
B11 B7 B3 108.6(4) . . ?
B1 B7 B10 60.2(3) . . ?
B12 B7 B10 107.7(4) . . ?
B11 B7 B10 60.0(3) . . ?
B3 B7 B10 108.0(4) . . ?
B1 B7 H7A 122.7 . . ?
B12 B7 H7A 126.2 . . ?
B11 B7 H7A 115.4 . . ?
B3 B7 H7A 130.1 . . ?
B10 B7 H7A 113.7 . . ?
B1 B8 B6 107.8(4) . . ?
B1 B8 B10 60.3(3) . . ?
B6 B8 B10 59.8(3) . . ?
B1 B8 B2 107.3(4) . . ?
B6 B8 B2 60.4(3) . . ?
B10 B8 B2 108.2(4) . . ?
B1 B8 B4 59.3(3) . . ?
B6 B8 B4 108.9(4) . . ?
B10 B8 B4 108.4(4) . . ?
B2 B8 B4 60.4(3) . . ?
B1 B8 H8A 122.6 . . ?
B6 B8 H8A 122.0 . . ?
B10 B8 H8A 123.0 . . ?
B2 B8 H8A 120.6 . . ?
B4 B8 H8A 120.0 . . ?
B12 B9 B2 108.3(4) . . ?
B12 B9 B11 60.5(3) . . ?
B2 B9 B11 109.4(4) . . ?
B12 B9 B6 108.9(4) . . ?
B2 B9 B6 60.6(3) . . ?
B11 B9 B6 60.8(3) . . ?
B12 B9 B5 59.9(3) . . ?
B2 B9 B5 60.1(3) . . ?
B11 B9 B5 109.0(4) . . ?
B6 B9 B5 108.9(4) . . ?
B12 B9 H9A 122.8 . . ?
B2 B9 H9A 122.5 . . ?
B11 B9 H9A 117.3 . . ?
B6 B9 H9A 117.5 . . ?
B5 B9 H9A 125.6 . . ?
B6 B10 B8 60.0(3) . . ?
B6 B10 B1 107.6(4) . . ?
B8 B10 B1 59.8(3) . . ?
B6 B10 B11 60.6(3) . . ?
B8 B10 B11 108.2(4) . . ?
B1 B10 B11 106.9(4) . . ?
B6 B10 B7 108.1(4) . . ?
B8 B10 B7 107.4(4) . . ?
B1 B10 B7 59.1(3) . . ?
B11 B10 B7 59.7(3) . . ?
B6 B10 H10A 124.0 . . ?
B8 B10 H10A 124.2 . . ?
B1 B10 H10A 121.4 . . ?
B11 B10 H10A 120.8 . . ?
B7 B10 H10A 118.9 . . ?
B9 B11 B7 107.1(4) . . ?
B9 B11 B12 59.6(3) . . ?
B7 B11 B12 59.6(3) . . ?
B9 B11 B10 106.8(4) . . ?
B7 B11 B10 60.3(3) . . ?
B12 B11 B10 107.5(4) . . ?
B9 B11 B6 59.7(3) . . ?
B7 B11 B6 107.5(4) . . ?
B12 B11 B6 107.4(4) . . ?
B10 B11 B6 59.2(3) . . ?
B9 B11 H11A 123.4 . . ?
B7 B11 H11A 124.3 . . ?
B12 B11 H11A 128.0 . . ?
B10 B11 H11A 117.7 . . ?
B6 B11 H11A 116.9 . . ?
B9 B12 B7 107.8(4) . . ?
B9 B12 B5 60.8(3) . . ?
B7 B12 B5 108.5(4) . . ?
B9 B12 B3 108.2(4) . . ?
B7 B12 B3 60.4(3) . . ?
B5 B12 B3 59.8(3) . . ?
B9 B12 B11 59.9(3) . . ?
B7 B12 B11 60.2(3) . . ?
B5 B12 B11 109.3(4) . . ?
B3 B12 B11 108.9(4) . . ?
B9 B12 H12A 128.2 . . ?
B7 B12 H12A 111.0 . . ?
B5 B12 H12A 131.0 . . ?
B3 B12 H12A 120.2 . . ?
B11 B12 H12A 114.8 . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 119.8(5) . . ?
C4 C3 C6 122.4(5) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C3 178.5(6) . . ?
C6 C7 C8 177.6(7) . . ?
C9 C8 C12 118.0(4) . . ?
C9 C8 C7 122.1(5) . . ?
C12 C8 C7 119.9(5) . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 121.9(5) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N2 C11 C12 123.5(5) . . ?
N2 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C8 118.0(5) . . ?
C11 C12 H12 121.0 . . ?
C8 C12 H12 121.0 . . ?
N3 C13 C14 121.7(4) . . ?
N3 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 C18 122.0(5) . . ?
C16 C15 C18 120.6(5) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N3 C17 C16 122.2(4) . . ?
N3 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C15 178.4(7) . . ?
C18 C19 C20 172.8(6) . . ?
C21 C20 C24 117.0(4) . . ?
C21 C20 C19 119.9(5) . . ?
C24 C20 C19 123.0(5) . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N4 C22 C21 122.6(4) . . ?
N4 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N4 C23 C24 122.8(4) . . ?
N4 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C20 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C20 C24 H24 120.4 . . ?
N3 Cu1 N1 175.38(15) . . ?
N3 Cu1 N2 88.99(15) . 8_465 ?
N1 Cu1 N2 90.70(15) . 8_465 ?
N3 Cu1 N4 92.09(14) . 8_556 ?
N1 Cu1 N4 88.48(15) . 8_556 ?
N2 Cu1 N4 176.61(14) 8_465 8_556 ?
C5 N1 C1 119.6(4) . . ?
C5 N1 Cu1 121.0(3) . . ?
C1 N1 Cu1 119.2(3) . . ?
C10 N2 C11 118.6(4) . . ?
C10 N2 Cu1 122.6(3) . 8_566 ?
C11 N2 Cu1 118.4(3) . 8_566 ?
C13 N3 C17 118.5(4) . . ?
C13 N3 Cu1 119.3(3) . . ?
C17 N3 Cu1 122.2(3) . . ?
C23 N4 C22 117.8(4) . . ?
C23 N4 Cu1 121.7(3) . 8_455 ?
C22 N4 Cu1 119.6(3) . 8_455 ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.093




####################################################################### 
# 
# 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_zju_b3_0m_5_sq
_database_code_depnum_ccdc_archive 'CCDC 1952113'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing University
China
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 B12 Cu I N8'
_chemical_formula_weight         699.65

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   19.924(8)
_cell_length_b                   10.286(4)
_cell_length_c                   16.677(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3418(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3303
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      49.52

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.567
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.745
_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  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5488
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             5488
_reflns_number_gt                3273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+14.8149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5488
_refine_ls_number_parameters     251
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_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
B1_1 B 0.4545(10) 0.417(2) 0.2375(11) 0.045(3) Uani 0.5 1 d D U P A -1
H1_1 H 0.454049 0.525522 0.237578 0.054 Uiso 0.5 1 d R U P A -1
B2_1 B 0.4265(9) 0.3302(19) 0.3225(11) 0.040(3) Uani 0.5 1 d D U P A -1
H2_1 H 0.408687 0.378463 0.378801 0.048 Uiso 0.5 1 d R U P A -1
B3_1 B 0.3799(10) 0.325(2) 0.2314(11) 0.045(3) Uani 0.5 1 d D U P A -1
H3_1 H 0.329447 0.372781 0.228987 0.054 Uiso 0.5 1 d R U P A -1
B4_1 B 0.3920(10) 0.181(2) 0.2893(11) 0.042(3) Uani 0.5 1 d D U P A -1
H4_1 H 0.350318 0.131731 0.322381 0.050 Uiso 0.5 1 d R U P A -1
B5_1 B 0.4383(9) 0.3205(19) 0.1516(12) 0.049(3) Uani 0.5 1 d D U P A -1
H5_1 H 0.424601 0.369282 0.093814 0.058 Uiso 0.5 1 d R U P A -1
B6_1 B 0.5197(10) 0.3225(19) 0.1920(10) 0.050(3) Uani 0.5 1 d D U P A -1
H6_1 H 0.561355 0.372055 0.158899 0.059 Uiso 0.5 1 d R U P A -1
B7_1 B 0.5129(9) 0.3289(18) 0.2972(11) 0.044(3) Uani 0.5 1 d D U P A -1
H7_1 H 0.551948 0.378417 0.334722 0.053 Uiso 0.5 1 d R U P A -1
B8_1 B 0.4739(8) 0.1831(18) 0.3297(11) 0.041(3) Uani 0.5 1 d D U P A -1
B9_1 B 0.5299(10) 0.1763(19) 0.2488(9) 0.044(3) Uani 0.5 1 d D U P A -1
H9_1 H 0.580352 0.128476 0.251194 0.053 Uiso 0.5 1 d R U P A -1
B10_1 B 0.4853(9) 0.1728(19) 0.1587(11) 0.047(3) Uani 0.5 1 d D U P A -1
H10_1 H 0.503007 0.124512 0.102350 0.057 Uiso 0.5 1 d R U P A -1
B11_1 B 0.3999(10) 0.174(2) 0.1836(11) 0.046(3) Uani 0.5 1 d D U P A -1
H11_1 H 0.360929 0.124874 0.146034 0.055 Uiso 0.5 1 d R U P A -1
B12_1 B 0.4548(10) 0.086(2) 0.2440(11) 0.044(3) Uani 0.5 1 d D U P A -1
H12_1 H 0.455258 -0.022598 0.243980 0.053 Uiso 0.5 1 d R U P A -1
Cu1 Cu 0.45351(8) 0.750000 0.250000 0.0417(5) Uani 1 2 d S T P . .
C1 C 0.5295(5) 0.6494(12) 0.3867(7) 0.045(3) Uani 1 1 d . . . . .
H1 H 0.495014 0.588618 0.387706 0.055 Uiso 1 1 calc R U . . .
N1 N 0.5251(4) 0.7481(9) 0.3345(4) 0.0339(19) Uani 1 1 d . . . . .
N2 N 0.6863(5) 0.7031(10) 0.4925(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.5817(5) 0.6334(12) 0.4381(6) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.583370 0.562430 0.472606 0.058 Uiso 1 1 calc R U . . .
N4 N 0.8813(3) 0.7510(8) 0.6649(4) 0.0348(19) Uani 1 1 d . . . . .
C4 C 0.6288(5) 0.8302(11) 0.3855(6) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.661608 0.894526 0.385188 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6328(5) 0.7261(11) 0.4379(6) 0.041(3) Uani 1 1 d . . . . .
N3 N 0.7204(5) 0.8006(10) 0.5065(6) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.5760(5) 0.8357(11) 0.3349(6) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.574434 0.903514 0.298058 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8782(5) 0.8488(12) 0.6119(6) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.913134 0.908780 0.610802 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8313(5) 0.6664(12) 0.6649(7) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.833683 0.596927 0.700529 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7767(6) 0.6743(13) 0.6163(8) 0.061(4) Uani 1 1 d . . . . .
H7 H 0.741872 0.614510 0.620232 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7747(5) 0.7753(12) 0.5602(7) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.8266(6) 0.8644(11) 0.5599(7) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.826052 0.934188 0.524461 0.063 Uiso 1 1 calc R U . . .
I1 I 0.50484(11) 0.10567(17) 0.44415(10) 0.0715(7) Uani 0.5 1 d . . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 B2_1 1.76(2) . ?
B1_1 B3_1 1.76(2) . ?
B1_1 B5_1 1.77(2) . ?
B1_1 B7_1 1.78(2) . ?
B1_1 B6_1 1.79(2) . ?
B1_1 H1_1 1.1200 . ?
B2_1 B4_1 1.77(2) . ?
B2_1 B7_1 1.77(2) . ?
B2_1 B3_1 1.78(2) . ?
B2_1 B8_1 1.79(2) . ?
B2_1 H2_1 1.1200 . ?
B3_1 B5_1 1.77(2) . ?
B3_1 B4_1 1.780(19) . ?
B3_1 B11_1 1.79(2) . ?
B3_1 H3_1 1.1200 . ?
B4_1 B12_1 1.76(2) . ?
B4_1 B8_1 1.77(2) . ?
B4_1 B11_1 1.77(2) . ?
B4_1 H4_1 1.1200 . ?
B5_1 B6_1 1.76(2) . ?
B5_1 B11_1 1.77(2) . ?
B5_1 B10_1 1.79(2) . ?
B5_1 H5_1 1.1200 . ?
B6_1 B7_1 1.76(2) . ?
B6_1 B10_1 1.77(2) . ?
B6_1 B9_1 1.79(2) . ?
B6_1 H6_1 1.1200 . ?
B7_1 B8_1 1.77(2) . ?
B7_1 B9_1 1.80(2) . ?
B7_1 H7_1 1.1200 . ?
B8_1 B9_1 1.753(19) . ?
B8_1 B12_1 1.78(2) . ?
B8_1 I1 2.158(19) . ?
B9_1 B10_1 1.75(2) . ?
B9_1 B12_1 1.76(2) . ?
B9_1 H9_1 1.1200 . ?
B10_1 B11_1 1.75(2) . ?
B10_1 B12_1 1.78(2) . ?
B10_1 H10_1 1.1200 . ?
B11_1 B12_1 1.74(2) . ?
B11_1 H11_1 1.1200 . ?
B12_1 H12_1 1.1200 . ?
Cu1 N1 2.005(7) 4_565 ?
Cu1 N1 2.005(7) . ?
Cu1 N4 2.021(7) 7_575 ?
Cu1 N4 2.021(7) 6_556 ?
C1 N1 1.340(14) . ?
C1 C2 1.358(14) . ?
C1 H1 0.9300 . ?
N1 C5 1.356(13) . ?
N2 N3 1.232(12) . ?
N2 C3 1.423(13) . ?
C2 C3 1.394(15) . ?
C2 H2 0.9300 . ?
N4 C8 1.322(13) . ?
N4 C9 1.341(13) . ?
C4 C5 1.351(14) . ?
C4 C3 1.384(15) . ?
C4 H4 0.9300 . ?
N3 C6 1.429(13) . ?
C5 H5 0.9300 . ?
C9 C10 1.355(14) . ?
C9 H9 0.9300 . ?
C8 C7 1.359(15) . ?
C8 H8 0.9300 . ?
C7 C6 1.399(17) . ?
C7 H7 0.9300 . ?
C6 C10 1.381(15) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2_1 B1_1 B3_1 60.7(8) . . ?
B2_1 B1_1 B5_1 108.1(12) . . ?
B3_1 B1_1 B5_1 60.1(8) . . ?
B2_1 B1_1 B7_1 60.0(10) . . ?
B3_1 B1_1 B7_1 108.2(13) . . ?
B5_1 B1_1 B7_1 106.8(12) . . ?
B2_1 B1_1 B6_1 107.3(13) . . ?
B3_1 B1_1 B6_1 107.3(12) . . ?
B5_1 B1_1 B6_1 59.1(8) . . ?
B7_1 B1_1 B6_1 59.2(8) . . ?
B2_1 B1_1 H1_1 120.0 . . ?
B3_1 B1_1 H1_1 121.8 . . ?
B5_1 B1_1 H1_1 123.9 . . ?
B7_1 B1_1 H1_1 120.8 . . ?
B6_1 B1_1 H1_1 123.3 . . ?
B1_1 B2_1 B4_1 107.9(11) . . ?
B1_1 B2_1 B7_1 60.4(8) . . ?
B4_1 B2_1 B7_1 107.3(11) . . ?
B1_1 B2_1 B3_1 59.7(8) . . ?
B4_1 B2_1 B3_1 60.2(7) . . ?
B7_1 B2_1 B3_1 107.7(11) . . ?
B1_1 B2_1 B8_1 108.3(11) . . ?
B4_1 B2_1 B8_1 59.6(9) . . ?
B7_1 B2_1 B8_1 59.8(8) . . ?
B3_1 B2_1 B8_1 107.9(11) . . ?
B1_1 B2_1 H2_1 123.4 . . ?
B4_1 B2_1 H2_1 121.5 . . ?
B7_1 B2_1 H2_1 120.7 . . ?
B3_1 B2_1 H2_1 124.3 . . ?
B8_1 B2_1 H2_1 119.1 . . ?
B1_1 B3_1 B5_1 60.1(8) . . ?
B1_1 B3_1 B4_1 107.3(13) . . ?
B5_1 B3_1 B4_1 107.3(13) . . ?
B1_1 B3_1 B2_1 59.7(8) . . ?
B5_1 B3_1 B2_1 107.4(12) . . ?
B4_1 B3_1 B2_1 59.5(8) . . ?
B1_1 B3_1 B11_1 107.5(12) . . ?
B5_1 B3_1 B11_1 59.7(8) . . ?
B4_1 B3_1 B11_1 59.6(9) . . ?
B2_1 B3_1 B11_1 106.9(12) . . ?
B1_1 B3_1 H3_1 121.5 . . ?
B5_1 B3_1 H3_1 125.1 . . ?
B4_1 B3_1 H3_1 120.4 . . ?
B2_1 B3_1 H3_1 119.0 . . ?
B11_1 B3_1 H3_1 124.5 . . ?
B12_1 B4_1 B8_1 60.8(8) . . ?
B12_1 B4_1 B2_1 109.8(13) . . ?
B8_1 B4_1 B2_1 60.8(9) . . ?
B12_1 B4_1 B11_1 59.1(8) . . ?
B8_1 B4_1 B11_1 107.3(12) . . ?
B2_1 B4_1 B11_1 108.2(13) . . ?
B12_1 B4_1 B3_1 108.9(13) . . ?
B8_1 B4_1 B3_1 108.9(14) . . ?
B2_1 B4_1 B3_1 60.3(8) . . ?
B11_1 B4_1 B3_1 60.4(9) . . ?
B12_1 B4_1 H4_1 119.0 . . ?
B8_1 B4_1 H4_1 120.1 . . ?
B2_1 B4_1 H4_1 122.0 . . ?
B11_1 B4_1 H4_1 122.5 . . ?
B3_1 B4_1 H4_1 123.0 . . ?
B6_1 B5_1 B11_1 107.0(12) . . ?
B6_1 B5_1 B3_1 108.6(11) . . ?
B11_1 B5_1 B3_1 60.7(8) . . ?
B6_1 B5_1 B1_1 60.9(8) . . ?
B11_1 B5_1 B1_1 108.0(12) . . ?
B3_1 B5_1 B1_1 59.8(8) . . ?
B6_1 B5_1 B10_1 60.1(8) . . ?
B11_1 B5_1 B10_1 58.9(9) . . ?
B3_1 B5_1 B10_1 108.4(12) . . ?
B1_1 B5_1 B10_1 109.0(11) . . ?
B6_1 B5_1 H5_1 123.4 . . ?
B11_1 B5_1 H5_1 122.3 . . ?
B3_1 B5_1 H5_1 118.3 . . ?
B1_1 B5_1 H5_1 119.3 . . ?
B10_1 B5_1 H5_1 124.5 . . ?
B5_1 B6_1 B7_1 108.2(11) . . ?
B5_1 B6_1 B10_1 60.9(8) . . ?
B7_1 B6_1 B10_1 108.4(12) . . ?
B5_1 B6_1 B1_1 60.0(8) . . ?
B7_1 B6_1 B1_1 60.1(7) . . ?
B10_1 B6_1 B1_1 108.8(12) . . ?
B5_1 B6_1 B9_1 107.4(12) . . ?
B7_1 B6_1 B9_1 60.8(8) . . ?
B10_1 B6_1 B9_1 58.7(9) . . ?
B1_1 B6_1 B9_1 108.3(11) . . ?
B5_1 B6_1 H6_1 120.0 . . ?
B7_1 B6_1 H6_1 122.0 . . ?
B10_1 B6_1 H6_1 121.8 . . ?
B1_1 B6_1 H6_1 120.0 . . ?
B9_1 B6_1 H6_1 124.0 . . ?
B6_1 B7_1 B2_1 108.1(11) . . ?
B6_1 B7_1 B8_1 107.8(11) . . ?
B2_1 B7_1 B8_1 60.5(8) . . ?
B6_1 B7_1 B1_1 60.7(8) . . ?
B2_1 B7_1 B1_1 59.6(8) . . ?
B8_1 B7_1 B1_1 108.3(11) . . ?
B6_1 B7_1 B9_1 60.3(9) . . ?
B2_1 B7_1 B9_1 107.2(11) . . ?
B8_1 B7_1 B9_1 58.8(8) . . ?
B1_1 B7_1 B9_1 108.3(12) . . ?
B6_1 B7_1 H7_1 121.3 . . ?
B2_1 B7_1 H7_1 122.6 . . ?
B8_1 B7_1 H7_1 121.2 . . ?
B1_1 B7_1 H7_1 122.4 . . ?
B9_1 B7_1 H7_1 121.1 . . ?
B9_1 B8_1 B4_1 107.1(12) . . ?
B9_1 B8_1 B7_1 61.3(8) . . ?
B4_1 B8_1 B7_1 107.3(13) . . ?
B9_1 B8_1 B12_1 59.7(8) . . ?
B4_1 B8_1 B12_1 59.4(8) . . ?
B7_1 B8_1 B12_1 108.7(11) . . ?
B9_1 B8_1 B2_1 108.5(11) . . ?
B4_1 B8_1 B2_1 59.7(10) . . ?
B7_1 B8_1 B2_1 59.7(8) . . ?
B12_1 B8_1 B2_1 107.8(12) . . ?
B9_1 B8_1 I1 118.9(10) . . ?
B4_1 B8_1 I1 126.8(11) . . ?
B7_1 B8_1 I1 117.2(11) . . ?
B12_1 B8_1 I1 124.3(11) . . ?
B2_1 B8_1 I1 121.6(11) . . ?
B10_1 B9_1 B8_1 109.8(12) . . ?
B10_1 B9_1 B12_1 61.1(8) . . ?
B8_1 B9_1 B12_1 61.0(8) . . ?
B10_1 B9_1 B6_1 60.3(8) . . ?
B8_1 B9_1 B6_1 107.6(12) . . ?
B12_1 B9_1 B6_1 108.7(12) . . ?
B10_1 B9_1 B7_1 108.0(12) . . ?
B8_1 B9_1 B7_1 59.9(8) . . ?
B12_1 B9_1 B7_1 108.6(11) . . ?
B6_1 B9_1 B7_1 58.8(9) . . ?
B10_1 B9_1 H9_1 118.6 . . ?
B8_1 B9_1 H9_1 124.2 . . ?
B12_1 B9_1 H9_1 122.2 . . ?
B6_1 B9_1 H9_1 119.4 . . ?
B7_1 B9_1 H9_1 122.4 . . ?
B9_1 B10_1 B11_1 106.9(11) . . ?
B9_1 B10_1 B6_1 61.0(8) . . ?
B11_1 B10_1 B6_1 107.1(12) . . ?
B9_1 B10_1 B12_1 59.8(8) . . ?
B11_1 B10_1 B12_1 59.0(8) . . ?
B6_1 B10_1 B12_1 108.3(12) . . ?
B9_1 B10_1 B5_1 107.8(12) . . ?
B11_1 B10_1 B5_1 60.0(8) . . ?
B6_1 B10_1 B5_1 59.0(9) . . ?
B12_1 B10_1 B5_1 107.4(11) . . ?
B9_1 B10_1 H10_1 124.8 . . ?
B11_1 B10_1 H10_1 120.6 . . ?
B6_1 B10_1 H10_1 121.7 . . ?
B12_1 B10_1 H10_1 123.7 . . ?
B5_1 B10_1 H10_1 119.1 . . ?
B12_1 B11_1 B10_1 61.5(8) . . ?
B12_1 B11_1 B5_1 110.2(12) . . ?
B10_1 B11_1 B5_1 61.1(8) . . ?
B12_1 B11_1 B4_1 60.1(8) . . ?
B10_1 B11_1 B4_1 108.9(12) . . ?
B5_1 B11_1 B4_1 107.7(15) . . ?
B12_1 B11_1 B3_1 109.4(12) . . ?
B10_1 B11_1 B3_1 109.3(12) . . ?
B5_1 B11_1 B3_1 59.7(10) . . ?
B4_1 B11_1 B3_1 60.0(9) . . ?
B12_1 B11_1 H11_1 121.5 . . ?
B10_1 B11_1 H11_1 122.5 . . ?
B5_1 B11_1 H11_1 121.2 . . ?
B4_1 B11_1 H11_1 120.8 . . ?
B3_1 B11_1 H11_1 119.2 . . ?
B11_1 B12_1 B4_1 60.8(8) . . ?
B11_1 B12_1 B9_1 106.6(11) . . ?
B4_1 B12_1 B9_1 107.0(12) . . ?
B11_1 B12_1 B8_1 107.9(11) . . ?
B4_1 B12_1 B8_1 59.8(8) . . ?
B9_1 B12_1 B8_1 59.3(8) . . ?
B11_1 B12_1 B10_1 59.5(8) . . ?
B4_1 B12_1 B10_1 107.9(12) . . ?
B9_1 B12_1 B10_1 59.0(8) . . ?
B8_1 B12_1 B10_1 106.8(11) . . ?
B11_1 B12_1 H12_1 121.7 . . ?
B4_1 B12_1 H12_1 124.2 . . ?
B9_1 B12_1 H12_1 121.2 . . ?
B8_1 B12_1 H12_1 123.8 . . ?
B10_1 B12_1 H12_1 119.7 . . ?
N1 Cu1 N1 89.3(4) 4_565 . ?
N1 Cu1 N4 90.7(3) 4_565 7_575 ?
N1 Cu1 N4 179.2(4) . 7_575 ?
N1 Cu1 N4 179.2(4) 4_565 6_556 ?
N1 Cu1 N4 90.7(3) . 6_556 ?
N4 Cu1 N4 89.2(4) 7_575 6_556 ?
N1 C1 C2 123.6(10) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 N1 C5 116.8(8) . . ?
C1 N1 Cu1 120.7(7) . . ?
C5 N1 Cu1 121.9(7) . . ?
N3 N2 C3 113.5(9) . . ?
C1 C2 C3 118.3(10) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C8 N4 C9 117.4(8) . . ?
C8 N4 Cu1 122.2(7) . 6_656 ?
C9 N4 Cu1 119.9(6) . 6_656 ?
C5 C4 C3 118.1(10) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C3 C2 119.3(9) . . ?
C4 C3 N2 125.1(10) . . ?
C2 C3 N2 115.6(10) . . ?
N2 N3 C6 112.8(9) . . ?
C4 C5 N1 123.9(10) . . ?
C4 C5 H5 118.0 . . ?
N1 C5 H5 118.0 . . ?
N4 C9 C10 123.0(10) . . ?
N4 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
N4 C8 C7 124.3(11) . . ?
N4 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C8 C7 C6 117.8(11) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C10 C6 C7 118.3(10) . . ?
C10 C6 N3 116.4(11) . . ?
C7 C6 N3 125.2(10) . . ?
C9 C10 C6 119.2(11) . . ?
C9 C10 H10 120.4 . . ?
C6 C10 H10 120.4 . . ?

_refine_diff_density_max         1.481
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.128




####################################################################### 
# 
# 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_201901045zh_zju_b12h11i_2_cui__a_sq
_database_code_depnum_ccdc_archive 'CCDC 1952112'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing University
China
;
_audit_update_record             
;
2019-09-07 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 B12 Cu I N4'
_chemical_formula_weight         691.65

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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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                   28.398(2)
_cell_length_b                   17.7840(12)
_cell_length_c                   20.2046(15)
_cell_angle_alpha                90
_cell_angle_beta                 133.929(2)
_cell_angle_gamma                90
_cell_volume                     7348.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.454
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.801
_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      173(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            23859
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.489
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6440
_reflns_number_gt                5904
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0683P)²+738.9717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6440
_refine_ls_number_parameters     388
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1525
_refine_ls_wR_factor_ref         0.3750
_refine_ls_wR_factor_gt          0.3725
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.69921(7) 0.50047(8) 0.57251(10) 0.0174(4) Uani 1 1 d . . . . .
I1 I 0.13883(13) 0.60189(16) 0.09103(18) 0.0544(7) Uani 0.5 1 d . . P A 1
I1' I 0.18616(9) 0.67616(11) 0.00663(13) 0.0306(5) Uani 0.5 1 d . . P B 2
N1 N 0.2629(5) 0.0861(6) 0.1258(8) 0.024(3) Uani 1 1 d . . . . .
N4 N 1.1333(5) 0.9145(6) 1.0136(7) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.7736(5) 0.5723(6) 0.6578(8) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.6244(5) 0.4279(6) 0.4958(8) 0.021(2) Uani 1 1 d . . . . .
C23 C 1.1329(7) 0.8675(7) 1.0611(9) 0.024(3) Uani 1 1 d . . . . .
H23 H 1.167603 0.869804 1.126132 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8218(6) 0.5569(8) 0.7470(9) 0.025(3) Uani 1 1 d . . . . .
H18 H 0.819401 0.511400 0.769220 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3128(7) 0.0808(8) 0.1312(11) 0.030(3) Uani 1 1 d . . . . .
H5 H 0.314264 0.039516 0.102824 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3623(7) 0.1344(9) 0.1773(11) 0.035(4) Uani 1 1 d . . . . .
H4 H 0.397339 0.129762 0.180921 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0838(7) 0.9128(8) 0.9196(9) 0.028(3) Uani 1 1 d . . . . .
H24 H 1.084109 0.948091 0.884634 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7772(7) 0.6375(8) 0.6288(10) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.741847 0.650679 0.566093 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6170(6) 0.3793(7) 0.4364(9) 0.022(3) Uani 1 1 d . . . . .
H10 H 0.649546 0.376998 0.434749 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5625(7) 0.3338(9) 0.3791(10) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.558634 0.299893 0.339255 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2618(8) 0.1459(8) 0.1656(12) 0.036(4) Uani 1 1 d . . . . .
H1 H 0.228050 0.148625 0.164969 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5237(7) 0.3841(9) 0.4408(10) 0.035(4) Uani 1 1 d . . . . .
H13 H 0.493355 0.384204 0.446852 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8756(7) 0.6038(10) 0.8098(11) 0.038(4) Uani 1 1 d . . . . .
H17 H 0.908626 0.590491 0.872942 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0846(7) 0.8128(8) 1.0232(11) 0.030(3) Uani 1 1 d . . . . .
H22 H 1.087377 0.777827 1.061341 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5765(7) 0.4314(8) 0.4943(10) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.579240 0.467808 0.531258 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4124(7) 0.2464(9) 0.2732(11) 0.036(4) Uani 1 1 d . . . . .
C25 C 1.0333(7) 0.8610(8) 0.8742(10) 0.033(4) Uani 1 1 d . . . . .
H25 H 1.000477 0.859040 0.808993 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5139(7) 0.3363(7) 0.3782(11) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.3595(8) 0.1954(9) 0.2185(11) 0.035(4) Uani 1 1 d . . . . .
C19 C 0.9340(8) 0.7192(9) 0.8357(13) 0.046(5) Uani 1 1 d . . . . .
C16 C 0.8796(8) 0.6687(8) 0.7787(12) 0.037(4) Uani 1 1 d . . . . .
C21 C 1.0319(7) 0.8109(8) 0.9276(11) 0.033(4) Uani 1 1 d . . . . .
B1 B 0.3727(9) 0.5425(11) 0.2803(12) 0.034(4) Uani 1 1 d . . . . .
H1A H 0.421408 0.557037 0.349669 0.041 Uiso 1 1 d R U . . .
C2 C 0.3060(8) 0.2022(9) 0.2064(12) 0.041(4) Uani 1 1 d . . . . .
H2 H 0.299910 0.246141 0.226511 0.050 Uiso 1 1 calc R U . . .
B2 B 0.3422(9) 0.5901(10) 0.1804(12) 0.032(4) Uani 1 1 d . . . . .
H2A H 0.369409 0.636653 0.181724 0.038 Uiso 1 1 d R U . . .
C15 C 0.8297(8) 0.6876(9) 0.6846(12) 0.041(4) Uani 1 1 d . U . . .
H15 H 0.831632 0.732114 0.660585 0.049 Uiso 1 1 calc R U . . .
B3 B 0.2950(8) 0.5206(8) 0.0878(12) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.291246 0.521829 0.028829 0.032 Uiso 1 1 d R U . . .
B4 B 0.3674(8) 0.4921(12) 0.2004(12) 0.036(4) Uani 1 1 d . . . . .
H4A H 0.412272 0.473107 0.217201 0.043 Uiso 1 1 d R U . . .
C20 C 0.9778(8) 0.7609(10) 0.8778(12) 0.043(4) Uani 1 1 d . U . . .
B5 B 0.2947(10) 0.4357(9) 0.1301(15) 0.035(4) Uani 1 1 d . . . . .
H5A H 0.291055 0.380880 0.099555 0.043 Uiso 1 1 d R U . . .
B6 B 0.3440(9) 0.4493(10) 0.2529(13) 0.033(4) Uani 1 1 d . . . . .
H6 H 0.373698 0.402650 0.303947 0.040 Uiso 1 1 d R U . . .
B7 B 0.2333(10) 0.5455(12) 0.1524(15) 0.045(5) Uani 1 1 d . . . . .
H7 H 0.184082 0.561199 0.137470 0.055 Uiso 0.5 1 d R U P A 2
B8 B 0.3062(9) 0.6039(10) 0.2218(12) 0.038(5) Uani 1 1 d . . . . .
H8 H 0.309573 0.659269 0.251260 0.046 Uiso 1 1 d R U . . .
B9 B 0.2578(9) 0.4510(12) 0.1739(16) 0.043(5) Uani 1 1 d . . . . .
H9A H 0.229998 0.405389 0.172694 0.052 Uiso 1 1 d R U . . .
B10 B 0.2261(8) 0.4952(13) 0.0707(14) 0.044(5) Uani 1 1 d . . . . .
H10A H 0.177670 0.480021 0.001314 0.053 Uiso 1 1 d R U . . .
C7 C 0.4585(9) 0.2901(10) 0.3192(12) 0.047(5) Uani 1 1 d . . . . .
B11 B 0.3061(8) 0.5157(11) 0.2652(12) 0.036(4) Uani 1 1 d . . . . .
H11 H 0.308570 0.513542 0.323004 0.043 Uiso 1 1 d R U . . .
B12 B 0.2589(10) 0.5902(12) 0.1029(14) 0.048(6) Uani 1 1 d . . . . .
H12A H 0.223963 0.640223 0.044971 0.058 Uiso 0.5 1 d R U P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.003(11) . ?
Cu1 N2 2.003(10) . ?
Cu1 N4 2.030(11) 8_465 ?
Cu1 N1 2.024(10) 8_556 ?
I1 B7 2.26(2) . ?
I1' B12 2.19(2) . ?
N1 C1 1.350(19) . ?
N1 C5 1.346(19) . ?
N4 C23 1.277(18) . ?
N4 C24 1.371(17) . ?
N3 C14 1.336(18) . ?
N3 C18 1.331(17) . ?
N2 C12 1.340(18) . ?
N2 C10 1.371(17) . ?
C23 C22 1.400(18) . ?
C23 H23 0.9500 . ?
C18 C17 1.40(2) . ?
C18 H18 0.9500 . ?
C5 C4 1.390(19) . ?
C5 H5 0.9500 . ?
C4 C3 1.40(2) . ?
C4 H4 0.9500 . ?
C24 C25 1.385(19) . ?
C24 H24 0.9500 . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C10 C9 1.380(18) . ?
C10 H10 0.9500 . ?
C9 C8 1.37(2) . ?
C9 H9 0.9500 . ?
C1 C2 1.35(2) . ?
C1 H1 0.9500 . ?
C13 C8 1.38(2) . ?
C13 C12 1.370(19) . ?
C13 H13 0.9500 . ?
C17 C16 1.36(2) . ?
C17 H17 0.9500 . ?
C22 C21 1.40(2) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C6 C7 1.22(2) . ?
C6 C3 1.41(2) . ?
C25 C21 1.42(2) . ?
C25 H25 0.9500 . ?
C8 C7 1.40(2) . ?
C3 C2 1.37(2) . ?
C19 C20 1.16(2) . ?
C19 C16 1.43(2) . ?
C16 C15 1.41(2) . ?
C21 C20 1.42(2) . ?
B1 B6 1.76(3) . ?
B1 B4 1.76(3) . ?
B1 B8 1.75(2) . ?
B1 B11 1.76(2) . ?
B1 B2 1.76(2) . ?
B1 H1A 1.1200 . ?
C2 H2 0.9500 . ?
B2 B12 1.70(3) . ?
B2 B8 1.73(3) . ?
B2 B3 1.83(2) . ?
B2 B4 1.82(3) . ?
B2 H2A 1.1200 . ?
C15 H15 0.9500 . ?
B3 B5 1.74(2) . ?
B3 B10 1.79(3) . ?
B3 B12 1.76(2) . ?
B3 B4 1.78(2) . ?
B3 H3 1.1200 . ?
B4 B6 1.77(3) . ?
B4 B5 1.79(3) . ?
B4 H4A 1.1200 . ?
B5 B10 1.76(3) . ?
B5 B9 1.80(3) . ?
B5 B6 1.83(3) . ?
B5 H5A 1.1200 . ?
B6 B11 1.73(2) . ?
B6 B9 1.77(3) . ?
B6 H6 1.1200 . ?
B7 B9 1.76(3) . ?
B7 B11 1.79(3) . ?
B7 B10 1.76(3) . ?
B7 B12 1.78(4) . ?
B7 B8 1.82(3) . ?
B7 H7 1.2400 . ?
B8 B12 1.78(3) . ?
B8 B11 1.80(3) . ?
B8 H8 1.1200 . ?
B9 B11 1.76(3) . ?
B9 B10 1.78(3) . ?
B9 H9A 1.1200 . ?
B10 B12 1.82(3) . ?
B10 H10A 1.1200 . ?
B11 H11 1.1200 . ?
B12 H12A 1.2390 . ?

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
N3 Cu1 N2 174.7(5) . . ?
N3 Cu1 N4 91.3(4) . 8_465 ?
N2 Cu1 N4 88.5(4) . 8_465 ?
N3 Cu1 N1 90.4(4) . 8_556 ?
N2 Cu1 N1 89.9(4) . 8_556 ?
N4 Cu1 N1 177.5(5) 8_465 8_556 ?
C1 N1 C5 117.8(12) . . ?
C1 N1 Cu1 122.3(10) . 8_455 ?
C5 N1 Cu1 119.5(9) . 8_455 ?
C23 N4 C24 119.5(12) . . ?
C23 N4 Cu1 122.1(9) . 8_566 ?
C24 N4 Cu1 118.0(9) . 8_566 ?
C14 N3 C18 116.9(12) . . ?
C14 N3 Cu1 122.1(9) . . ?
C18 N3 Cu1 120.9(9) . . ?
C12 N2 C10 118.1(11) . . ?
C12 N2 Cu1 120.2(9) . . ?
C10 N2 Cu1 121.3(9) . . ?
N4 C23 C22 124.0(13) . . ?
N4 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N3 C18 C17 123.8(14) . . ?
N3 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N1 C5 C4 121.6(14) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C4 C3 118.7(15) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N4 C24 C25 121.8(14) . . ?
N4 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
N3 C14 C15 124.2(14) . . ?
N3 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
N2 C10 C9 120.4(13) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C9 C8 121.7(14) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N1 C1 C2 123.5(15) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C8 C13 C12 121.0(15) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C16 C17 C18 118.6(15) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C21 C22 C23 118.4(14) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
N2 C12 C13 121.9(14) . . ?
N2 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C7 C6 C3 178(2) . . ?
C21 C25 C24 118.4(13) . . ?
C21 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C13 C8 C9 116.5(13) . . ?
C13 C8 C7 122.3(15) . . ?
C9 C8 C7 121.1(15) . . ?
C2 C3 C4 118.4(14) . . ?
C2 C3 C6 122.1(15) . . ?
C4 C3 C6 119.5(15) . . ?
C20 C19 C16 176(2) . . ?
C17 C16 C15 119.8(14) . . ?
C17 C16 C19 123.5(16) . . ?
C15 C16 C19 116.6(15) . . ?
C25 C21 C22 117.8(12) . . ?
C25 C21 C20 116.1(14) . . ?
C22 C21 C20 126.0(15) . . ?
B6 B1 B4 60.4(11) . . ?
B6 B1 B8 109.1(12) . . ?
B4 B1 B8 109.4(13) . . ?
B6 B1 B11 58.8(10) . . ?
B4 B1 B11 107.8(13) . . ?
B8 B1 B11 61.6(11) . . ?
B6 B1 B2 109.9(13) . . ?
B4 B1 B2 62.2(10) . . ?
B8 B1 B2 58.9(11) . . ?
B11 B1 B2 108.4(13) . . ?
B6 B1 H1A 120.8 . . ?
B4 B1 H1A 120.9 . . ?
B8 B1 H1A 121.1 . . ?
B11 B1 H1A 121.5 . . ?
B2 B1 H1A 121.4 . . ?
C1 C2 C3 119.4(15) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
B12 B2 B8 62.3(11) . . ?
B12 B2 B1 108.6(15) . . ?
B8 B2 B1 60.1(10) . . ?
B12 B2 B3 59.8(10) . . ?
B8 B2 B3 109.4(12) . . ?
B1 B2 B3 106.0(12) . . ?
B12 B2 B4 106.6(13) . . ?
B8 B2 B4 107.6(13) . . ?
B1 B2 B4 58.7(10) . . ?
B3 B2 B4 58.4(9) . . ?
B12 B2 H2A 121.1 . . ?
B8 B2 H2A 120.9 . . ?
B1 B2 H2A 122.9 . . ?
B3 B2 H2A 121.8 . . ?
B4 B2 H2A 123.0 . . ?
C14 C15 C16 116.5(14) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
B5 B3 B10 59.9(11) . . ?
B5 B3 B12 108.8(14) . . ?
B10 B3 B12 61.5(12) . . ?
B5 B3 B4 61.3(11) . . ?
B10 B3 B4 108.2(13) . . ?
B12 B3 B4 105.8(13) . . ?
B5 B3 B2 109.5(13) . . ?
B10 B3 B2 107.1(12) . . ?
B12 B3 B2 56.6(10) . . ?
B4 B3 B2 60.5(10) . . ?
B5 B3 H3 120.7 . . ?
B10 B3 H3 120.9 . . ?
B12 B3 H3 122.2 . . ?
B4 B3 H3 122.6 . . ?
B2 B3 H3 122.5 . . ?
B6 B4 B1 59.9(10) . . ?
B6 B4 B5 61.9(11) . . ?
B1 B4 B5 109.4(13) . . ?
B6 B4 B3 108.0(12) . . ?
B1 B4 B3 108.4(12) . . ?
B5 B4 B3 58.2(9) . . ?
B6 B4 B2 107.0(13) . . ?
B1 B4 B2 59.1(10) . . ?
B5 B4 B2 107.5(11) . . ?
B3 B4 B2 61.0(9) . . ?
B6 B4 H4A 120.7 . . ?
B1 B4 H4A 121.3 . . ?
B5 B4 H4A 120.9 . . ?
B3 B4 H4A 122.4 . . ?
B2 B4 H4A 123.1 . . ?
C19 C20 C21 178(2) . . ?
B10 B5 B3 61.6(11) . . ?
B10 B5 B9 60.0(12) . . ?
B3 B5 B9 108.3(12) . . ?
B10 B5 B4 108.9(12) . . ?
B3 B5 B4 60.5(9) . . ?
B9 B5 B4 105.6(13) . . ?
B10 B5 B6 106.7(12) . . ?
B3 B5 B6 107.0(12) . . ?
B9 B5 B6 58.2(11) . . ?
B4 B5 B6 58.4(10) . . ?
B10 B5 H5A 120.7 . . ?
B3 B5 H5A 121.1 . . ?
B9 B5 H5A 122.6 . . ?
B4 B5 H5A 122.6 . . ?
B6 B5 H5A 123.5 . . ?
B4 B6 B11 108.8(13) . . ?
B4 B6 B1 59.7(10) . . ?
B11 B6 B1 60.7(10) . . ?
B4 B6 B9 108.2(13) . . ?
B11 B6 B9 60.5(10) . . ?
B1 B6 B9 108.6(13) . . ?
B4 B6 B5 59.7(10) . . ?
B11 B6 B5 108.5(13) . . ?
B1 B6 B5 107.5(12) . . ?
B9 B6 B5 60.0(11) . . ?
B4 B6 H6 120.9 . . ?
B11 B6 H6 121.4 . . ?
B1 B6 H6 121.3 . . ?
B9 B6 H6 122.1 . . ?
B5 B6 H6 122.0 . . ?
B9 B7 B11 59.5(12) . . ?
B9 B7 B10 60.9(12) . . ?
B11 B7 B10 108.9(13) . . ?
B9 B7 B12 108.7(14) . . ?
B11 B7 B12 106.6(14) . . ?
B10 B7 B12 61.8(12) . . ?
B9 B7 B8 108.2(13) . . ?
B11 B7 B8 59.8(11) . . ?
B10 B7 B8 110.1(14) . . ?
B12 B7 B8 59.2(11) . . ?
B9 B7 I1 132.5(13) . . ?
B11 B7 I1 135.2(13) . . ?
B10 B7 I1 112.9(12) . . ?
B12 B7 I1 106.6(13) . . ?
B8 B7 I1 116.9(11) . . ?
B9 B7 H7 117.5 . . ?
B11 B7 H7 119.1 . . ?
B10 B7 H7 120.6 . . ?
B12 B7 H7 126.5 . . ?
B8 B7 H7 123.2 . . ?
B2 B8 B12 58.2(11) . . ?
B2 B8 B1 60.9(10) . . ?
B12 B8 B1 106.1(13) . . ?
B2 B8 B11 108.3(12) . . ?
B12 B8 B11 106.5(13) . . ?
B1 B8 B11 59.5(10) . . ?
B2 B8 B7 106.6(13) . . ?
B12 B8 B7 59.4(12) . . ?
B1 B8 B7 106.4(13) . . ?
B11 B8 B7 59.4(11) . . ?
B2 B8 H8 121.4 . . ?
B12 B8 H8 123.1 . . ?
B1 B8 H8 122.4 . . ?
B11 B8 H8 122.3 . . ?
B7 B8 H8 123.0 . . ?
B7 B9 B11 61.3(11) . . ?
B7 B9 B10 59.7(12) . . ?
B11 B9 B10 109.4(15) . . ?
B7 B9 B6 107.6(13) . . ?
B11 B9 B6 58.7(10) . . ?
B10 B9 B6 108.9(13) . . ?
B7 B9 B5 106.8(15) . . ?
B11 B9 B5 108.5(13) . . ?
B10 B9 B5 59.0(11) . . ?
B6 B9 B5 61.8(11) . . ?
B7 B9 H9A 122.4 . . ?
B11 B9 H9A 121.3 . . ?
B10 B9 H9A 121.3 . . ?
B6 B9 H9A 121.4 . . ?
B5 B9 H9A 121.5 . . ?
B5 B10 B3 58.5(9) . . ?
B5 B10 B7 108.2(14) . . ?
B3 B10 B7 106.8(13) . . ?
B5 B10 B9 61.1(11) . . ?
B3 B10 B9 106.8(12) . . ?
B7 B10 B9 59.4(12) . . ?
B5 B10 B12 105.3(12) . . ?
B3 B10 B12 58.5(11) . . ?
B7 B10 B12 59.6(13) . . ?
B9 B10 B12 105.9(14) . . ?
B5 B10 H10A 121.7 . . ?
B3 B10 H10A 122.1 . . ?
B7 B10 H10A 122.6 . . ?
B9 B10 H10A 122.9 . . ?
B12 B10 H10A 123.5 . . ?
C6 C7 C8 175(2) . . ?
B7 B11 B6 107.6(13) . . ?
B7 B11 B9 59.2(11) . . ?
B6 B11 B9 60.8(11) . . ?
B7 B11 B1 107.0(15) . . ?
B6 B11 B1 60.5(11) . . ?
B9 B11 B1 108.6(13) . . ?
B7 B11 B8 60.8(11) . . ?
B6 B11 B8 108.3(14) . . ?
B9 B11 B8 108.8(14) . . ?
B1 B11 B8 58.9(11) . . ?
B7 B11 H11 121.3 . . ?
B6 B11 H11 122.0 . . ?
B9 B11 H11 120.7 . . ?
B1 B11 H11 123.1 . . ?
B8 B11 H11 121.3 . . ?
B2 B12 B8 59.5(11) . . ?
B2 B12 B3 63.6(11) . . ?
B8 B12 B3 110.2(14) . . ?
B2 B12 B7 109.3(15) . . ?
B8 B12 B7 61.5(12) . . ?
B3 B12 B7 107.3(15) . . ?
B2 B12 B10 111.6(14) . . ?
B8 B12 B10 109.3(16) . . ?
B3 B12 B10 60.1(10) . . ?
B7 B12 B10 58.6(12) . . ?
B2 B12 I1' 131.9(15) . . ?
B8 B12 I1' 117.8(11) . . ?
B3 B12 I1' 129.7(13) . . ?
B7 B12 I1' 108.0(12) . . ?
B10 B12 I1' 113.4(11) . . ?
B2 B12 H12A 124.1 . . ?
B8 B12 H12A 122.5 . . ?
B3 B12 H12A 121.4 . . ?
B7 B12 H12A 118.6 . . ?
B10 B12 H12A 116.9 . . ?

_refine_diff_density_max         1.754
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.250




