# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_b220638f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2223338'
loop_
_audit_author_name
_audit_author_address
'Hong-Xi Li'
;Soochow University
China
;
_audit_update_record             
;
2023-01-16 deposited with the CCDC.	2023-05-17 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            'C35.50 H31 B Cu F4 N4 O0.50 P'
_chemical_formula_weight         702.96

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'
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.6131(17)
_cell_length_b                   13.336(2)
_cell_length_c                   13.515(2)
_cell_angle_alpha                102.248(4)
_cell_angle_beta                 94.419(5)
_cell_angle_gamma                107.571(4)
_cell_volume                     1761.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             730
_exptl_transmission_factor_min   0.6603
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            38001
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.608
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8109
_reflns_number_gt                4394
_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    '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)+(0.1000P)²+0.6938P] 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         8109
_refine_ls_number_parameters     421
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2078
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.083
_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
Cu1 Cu 0.69369(5) 0.77171(4) 0.39493(4) 0.0488(2) Uani 1 1 d . . . . .
P1 P 0.60565(11) 0.67162(9) 0.23970(8) 0.0448(3) Uani 1 1 d . . . . .
N1 N 0.8079(3) 0.6767(3) 0.4190(3) 0.0528(9) Uani 1 1 d . . . . .
N2 N 0.8332(4) 0.6038(3) 0.3432(3) 0.0566(9) Uani 1 1 d . . . . .
N3 N 0.6036(3) 0.8136(3) 0.5200(2) 0.0485(8) Uani 1 1 d . . . . .
N4 N 0.7881(3) 0.9356(3) 0.4306(3) 0.0516(9) Uani 1 1 d . . . . .
B1 B 0.8815(9) 0.2564(8) 0.2089(6) 0.112(3) Uani 1 1 d . . . . .
F1 F 0.9227(8) 0.2740(8) 0.1206(7) 0.108(2) Uiso 0.5 1 d . . P A 1
F2 F 0.7993(9) 0.1480(7) 0.1903(6) 0.103(2) Uiso 0.5 1 d . . P A 1
F3 F 0.7655(9) 0.3084(7) 0.2172(6) 0.121(2) Uiso 0.5 1 d . . P A 1
F4 F 0.9612(7) 0.3097(5) 0.2977(5) 0.0712(16) Uiso 0.5 1 d . . P A 1
F1A F 0.9195(9) 0.3301(8) 0.1498(7) 0.112(3) Uiso 0.5 1 d . . P A 2
F2A F 0.7637(11) 0.1889(9) 0.1983(8) 0.131(3) Uiso 0.5 1 d . . P A 2
F3A F 0.9893(11) 0.2030(9) 0.2193(8) 0.156(3) Uiso 0.5 1 d . . P A 2
F4A F 0.8970(11) 0.3050(8) 0.3192(8) 0.135(3) Uiso 0.5 1 d . . P A 2
C1 C 0.8241(4) 0.6417(4) 0.5036(4) 0.0615(12) Uani 1 1 d . . . . .
H1 H 0.812210 0.675929 0.567968 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8598(5) 0.5502(5) 0.4846(5) 0.0760(15) Uani 1 1 d . . . . .
H2 H 0.877000 0.512282 0.531530 0.091 Uiso 1 1 calc R U . . .
C3 C 0.8649(5) 0.5263(4) 0.3814(5) 0.0761(15) Uani 1 1 d . . . . .
H3 H 0.886074 0.467900 0.344363 0.091 Uiso 1 1 calc R U . . .
C4 C 0.8433(5) 0.6189(4) 0.2424(3) 0.0570(11) Uani 1 1 d . . . . .
C5 C 0.9562(6) 0.6048(5) 0.2009(5) 0.0836(17) Uani 1 1 d . . . . .
H5 H 1.020457 0.589026 0.239852 0.100 Uiso 1 1 calc R U . . .
C6 C 0.9717(6) 0.6144(6) 0.1023(5) 0.101(2) Uani 1 1 d . . . . .
H6 H 1.045949 0.604170 0.074922 0.121 Uiso 1 1 calc R U . . .
C7 C 0.8779(6) 0.6389(6) 0.0443(4) 0.0915(19) Uani 1 1 d . . . . .
H7 H 0.889366 0.646307 -0.021619 0.110 Uiso 1 1 calc R U . . .
C8 C 0.7666(5) 0.6525(4) 0.0848(4) 0.0687(13) Uani 1 1 d . . . . .
H8 H 0.702930 0.668246 0.045175 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7477(4) 0.6430(4) 0.1846(3) 0.0515(10) Uani 1 1 d . . . . .
C10 C 0.4837(4) 0.5390(3) 0.2271(3) 0.0497(10) Uani 1 1 d . . . . .
C11 C 0.5073(5) 0.4417(4) 0.1871(3) 0.0634(12) Uani 1 1 d . . . . .
H11 H 0.588758 0.442702 0.165725 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4091(6) 0.3450(4) 0.1797(4) 0.0793(16) Uani 1 1 d . . . . .
H12 H 0.425541 0.280557 0.153833 0.095 Uiso 1 1 calc R U . . .
C13 C 0.2873(6) 0.3407(5) 0.2094(4) 0.0830(17) Uani 1 1 d . . . . .
H13 H 0.221515 0.274135 0.202593 0.100 Uiso 1 1 calc R U . . .
C14 C 0.2637(5) 0.4368(5) 0.2497(4) 0.0793(16) Uani 1 1 d . . . . .
H14 H 0.181756 0.435006 0.270579 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3603(5) 0.5339(4) 0.2587(3) 0.0636(13) Uani 1 1 d . . . . .
H15 H 0.343760 0.597877 0.286373 0.076 Uiso 1 1 calc R U . . .
C16 C 0.5333(5) 0.7270(4) 0.1466(3) 0.0526(11) Uani 1 1 d . . . . .
C17 C 0.4187(5) 0.6683(4) 0.0774(4) 0.0657(13) Uani 1 1 d . . . . .
H17 H 0.375946 0.595707 0.075269 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3675(6) 0.7174(6) 0.0110(4) 0.0833(17) Uani 1 1 d . . . . .
H18 H 0.289966 0.677809 -0.035299 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4304(8) 0.8237(6) 0.0132(5) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.395839 0.855869 -0.031993 0.116 Uiso 1 1 calc R U . . .
C20 C 0.5430(7) 0.8828(5) 0.0809(4) 0.0871(18) Uani 1 1 d . . . . .
H20 H 0.585507 0.955122 0.081933 0.104 Uiso 1 1 calc R U . . .
C21 C 0.5941(6) 0.8349(4) 0.1484(4) 0.0680(13) Uani 1 1 d . . . . .
H21 H 0.670456 0.875772 0.195440 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4865(5) 0.6326(4) 0.5336(4) 0.0726(14) Uani 1 1 d . . . . .
H22A H 0.547511 0.616561 0.488758 0.109 Uiso 1 1 calc R U . . .
H22B H 0.396461 0.598476 0.498450 0.109 Uiso 1 1 calc R U . . .
H22C H 0.496801 0.605613 0.593130 0.109 Uiso 1 1 calc R U . . .
C23 C 0.5156(5) 0.7527(4) 0.5655(3) 0.0572(11) Uani 1 1 d . . . . .
C24 C 0.4502(6) 0.7977(5) 0.6404(4) 0.0792(16) Uani 1 1 d . . . . .
H24 H 0.387122 0.753051 0.670019 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4797(6) 0.9065(6) 0.6689(4) 0.0901(18) Uani 1 1 d . . . . .
H25 H 0.436680 0.936388 0.718804 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5724(6) 0.9741(5) 0.6256(4) 0.0761(15) Uani 1 1 d . . . . .
C27 C 0.6096(8) 1.0909(6) 0.6489(6) 0.106(2) Uani 1 1 d . . . . .
H27 H 0.568512 1.125521 0.697055 0.127 Uiso 1 1 calc R U . . .
C28 C 0.7002(8) 1.1507(5) 0.6042(6) 0.103(2) Uani 1 1 d . . . . .
H28 H 0.722435 1.225870 0.622544 0.123 Uiso 1 1 calc R U . . .
C29 C 0.7633(6) 1.1019(4) 0.5293(5) 0.0769(16) Uani 1 1 d . . . . .
C30 C 0.8604(7) 1.1595(5) 0.4793(6) 0.098(2) Uani 1 1 d . . . . .
H30 H 0.884632 1.234813 0.494176 0.117 Uiso 1 1 calc R U . . .
C31 C 0.9186(6) 1.1090(5) 0.4112(6) 0.0914(19) Uani 1 1 d . . . . .
H31 H 0.983637 1.148736 0.379338 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8816(5) 0.9956(4) 0.3875(4) 0.0645(13) Uani 1 1 d . . . . .
C33 C 0.9485(6) 0.9363(5) 0.3121(4) 0.0909(19) Uani 1 1 d . . . . .
H33A H 0.926977 0.862407 0.316965 0.136 Uiso 1 1 calc R U . . .
H33B H 1.043631 0.971134 0.327405 0.136 Uiso 1 1 calc R U . . .
H33C H 0.917513 0.937610 0.243873 0.136 Uiso 1 1 calc R U . . .
C34 C 0.7310(5) 0.9894(4) 0.5010(3) 0.0552(11) Uani 1 1 d . . . . .
C35 C 0.6330(4) 0.9237(4) 0.5495(3) 0.0538(11) Uani 1 1 d . . . . .
C36 C 0.897(2) 0.993(2) 0.9428(19) 0.221(11) Uiso 0.5 1 d D . P . .
O1 O 0.7895(18) 0.9898(15) 0.8702(14) 0.215(7) Uiso 0.5 1 d D . 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
Cu1 N4 2.042(3) . ?
Cu1 N1 2.054(4) . ?
Cu1 N3 2.062(3) . ?
Cu1 P1 2.1937(11) . ?
P1 C10 1.813(4) . ?
P1 C16 1.818(4) . ?
P1 C9 1.837(4) . ?
N1 C1 1.342(5) . ?
N1 N2 1.358(5) . ?
N2 C3 1.364(6) . ?
N2 C4 1.426(6) . ?
N3 C23 1.324(6) . ?
N3 C35 1.366(5) . ?
N4 C32 1.332(6) . ?
N4 C34 1.360(6) . ?
B1 F2A 1.277(12) . ?
B1 F4 1.335(10) . ?
B1 F1 1.345(11) . ?
B1 F1A 1.382(12) . ?
B1 F2 1.402(12) . ?
B1 F4A 1.469(12) . ?
B1 F3A 1.531(14) . ?
B1 F3 1.586(13) . ?
C1 C2 1.363(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C9 1.387(6) . ?
C4 C5 1.407(7) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.405(6) . ?
C8 H8 0.9300 . ?
C10 C15 1.395(6) . ?
C10 C11 1.399(6) . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.381(7) . ?
C16 C21 1.382(6) . ?
C17 C18 1.385(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.495(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.403(7) . ?
C24 C25 1.349(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 C35 1.411(7) . ?
C26 C27 1.443(8) . ?
C27 C28 1.325(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.409(9) . ?
C28 H28 0.9300 . ?
C29 C34 1.393(7) . ?
C29 C30 1.399(9) . ?
C30 C31 1.326(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.510(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.442(6) . ?
C36 O1 1.430(10) . ?

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
N4 Cu1 N1 117.02(14) . . ?
N4 Cu1 N3 81.75(14) . . ?
N1 Cu1 N3 112.27(14) . . ?
N4 Cu1 P1 124.53(10) . . ?
N1 Cu1 P1 93.11(10) . . ?
N3 Cu1 P1 130.38(10) . . ?
C10 P1 C16 104.0(2) . . ?
C10 P1 C9 104.6(2) . . ?
C16 P1 C9 104.1(2) . . ?
C10 P1 Cu1 117.71(13) . . ?
C16 P1 Cu1 120.55(15) . . ?
C9 P1 Cu1 103.96(14) . . ?
C1 N1 N2 104.6(4) . . ?
C1 N1 Cu1 126.4(3) . . ?
N2 N1 Cu1 124.1(3) . . ?
N1 N2 C3 110.4(4) . . ?
N1 N2 C4 122.6(4) . . ?
C3 N2 C4 126.4(4) . . ?
C23 N3 C35 118.2(4) . . ?
C23 N3 Cu1 130.9(3) . . ?
C35 N3 Cu1 110.4(3) . . ?
C32 N4 C34 117.0(4) . . ?
C32 N4 Cu1 130.4(3) . . ?
C34 N4 Cu1 112.0(3) . . ?
F4 B1 F1 119.8(8) . . ?
F2A B1 F1A 124.1(9) . . ?
F4 B1 F2 122.6(8) . . ?
F1 B1 F2 108.4(8) . . ?
F2A B1 F4A 98.1(8) . . ?
F1A B1 F4A 114.8(9) . . ?
F2A B1 F3A 112.1(10) . . ?
F1A B1 F3A 108.9(8) . . ?
F4A B1 F3A 94.6(8) . . ?
F4 B1 F3 101.3(8) . . ?
F1 B1 F3 102.4(8) . . ?
F2 B1 F3 96.6(7) . . ?
N1 C1 C2 112.5(5) . . ?
N1 C1 H1 123.7 . . ?
C2 C1 H1 123.7 . . ?
C1 C2 C3 105.1(4) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 107.4(5) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C9 C4 C5 120.0(4) . . ?
C9 C4 N2 123.7(4) . . ?
C5 C4 N2 116.2(4) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.5(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 118.5(4) . . ?
C4 C9 P1 121.0(3) . . ?
C8 C9 P1 120.3(4) . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 P1 118.3(3) . . ?
C11 C10 P1 123.2(4) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C21 118.7(4) . . ?
C17 C16 P1 123.5(4) . . ?
C21 C16 P1 117.8(3) . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.8(5) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.0(5) . . ?
N3 C23 C22 117.6(4) . . ?
C24 C23 C22 120.5(5) . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C35 116.6(5) . . ?
C25 C26 C27 125.9(6) . . ?
C35 C26 C27 117.5(6) . . ?
C28 C27 C26 122.4(6) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C34 C29 C30 115.6(6) . . ?
C34 C29 C28 120.2(6) . . ?
C30 C29 C28 124.2(6) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N4 C32 C31 122.1(5) . . ?
N4 C32 C33 117.1(4) . . ?
C31 C32 C33 120.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C29 124.2(5) . . ?
N4 C34 C35 116.4(4) . . ?
C29 C34 C35 119.3(5) . . ?
N3 C35 C26 122.5(4) . . ?
N3 C35 C34 117.8(4) . . ?
C26 C35 C34 119.6(4) . . ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_b220406a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2223339'
loop_
_audit_author_name
_audit_author_address
'Hong-Xi Li'
;Soochow University
China
;
_audit_update_record             
;
2023-01-16 deposited with the CCDC.	2023-05-17 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            'C39 H35.50 B Cu F4 N5.50 P'
_chemical_formula_weight         762.55

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8101(14)
_cell_length_b                   12.1918(17)
_cell_length_c                   16.312(2)
_cell_angle_alpha                98.412(4)
_cell_angle_beta                 108.062(4)
_cell_angle_gamma                100.700(4)
_cell_volume                     1960.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   0.6860
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            32802
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         27.553
_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             9008
_reflns_number_gt                5635
_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    '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)+(0.1200P)²+1.7923P] 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         9008
_refine_ls_number_parameters     459
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Cu1 Cu 0.67593(5) 0.69765(4) 0.26363(3) 0.04479(19) Uani 1 1 d . . . . .
P1 P 0.79211(10) 0.59924(8) 0.34653(6) 0.0388(2) Uani 1 1 d . . . . .
B1 B 0.7789(8) 0.8642(6) 0.7791(5) 0.0750(17) Uani 1 1 d . . . . .
F1 F 0.7368(8) 0.7545(7) 0.7919(5) 0.089(2) Uiso 0.5 1 d . . P A 1
F2 F 0.8942(10) 0.8907(8) 0.8555(6) 0.118(3) Uiso 0.5 1 d . . P A 1
F3 F 0.8110(12) 0.8214(10) 0.7094(8) 0.129(4) Uiso 0.5 1 d . . P A 1
F4 F 0.728(3) 0.946(2) 0.7903(19) 0.301(11) Uiso 0.5 1 d . . P A 1
F1A F 0.6822(11) 0.7823(9) 0.7824(7) 0.124(3) Uiso 0.5 1 d . . P A 2
F2A F 0.8409(10) 0.9427(8) 0.8540(6) 0.112(3) Uiso 0.5 1 d . . P A 2
F3A F 0.8649(11) 0.8618(9) 0.7319(7) 0.111(3) Uiso 0.5 1 d . . P A 2
F4A F 0.6878(12) 0.9098(10) 0.7183(9) 0.151(4) Uiso 0.5 1 d . . P A 2
N1 N 0.6802(4) 0.8155(3) 0.3717(2) 0.0522(9) Uani 1 1 d . . . . .
N2 N 0.7624(4) 0.8190(3) 0.4555(2) 0.0517(9) Uani 1 1 d . . . . .
N3 N 0.7250(3) 0.7666(3) 0.1665(2) 0.0426(7) Uani 1 1 d . . . . .
N4 N 0.4946(3) 0.6306(3) 0.1613(2) 0.0423(7) Uani 1 1 d . . . . .
N5 N 0.089(2) 0.7056(19) 0.1229(14) 0.167(7) Uiso 0.5 1 d . . P B 1
C37 C 0.1226(19) 0.7501(17) 0.0790(15) 0.111(5) Uiso 0.5 1 d . . P B 1
C38 C 0.120(2) 0.8343(19) 0.0015(14) 0.136(7) Uiso 0.5 1 d . . P B 1
N6 N 0.4540(9) 0.9717(8) 0.9748(6) 0.082(3) Uiso 0.5 1 d D . P C 1
C39 C 0.4585(16) 0.9765(15) 0.9054(9) 0.121(5) Uiso 0.5 1 d D . P C 1
C40 C 0.340(2) 0.914(2) 0.8303(13) 0.173(8) Uiso 0.5 1 d D . P C 1
N5A N 0.0291(15) 0.6639(13) 0.0617(11) 0.124(4) Uiso 0.5 1 d . . P D 2
C37A C 0.081(2) 0.7329(18) 0.0359(14) 0.117(6) Uiso 0.5 1 d . . P D 2
C38A C 0.185(2) 0.8259(18) 0.0345(14) 0.131(6) Uiso 0.5 1 d . . P D 2
C1 C 0.4653(7) 0.8642(6) 0.3043(4) 0.0936(19) Uani 1 1 d . . . . .
H1A H 0.484707 0.843168 0.251433 0.140 Uiso 1 1 calc R U . . .
H1B H 0.456818 0.941699 0.311169 0.140 Uiso 1 1 calc R U . . .
H1C H 0.382748 0.814214 0.300304 0.140 Uiso 1 1 calc R U . . .
C2 C 0.5758(5) 0.8541(4) 0.3816(3) 0.0648(13) Uani 1 1 d . . . . .
C3 C 0.5923(7) 0.8806(5) 0.4704(4) 0.0774(16) Uani 1 1 d . . . . .
H3 H 0.533753 0.908648 0.494453 0.093 Uiso 1 1 calc R U . . .
C4 C 0.7076(7) 0.8586(4) 0.5151(3) 0.0713(15) Uani 1 1 d . . . . .
H4 H 0.744181 0.868463 0.576128 0.086 Uiso 1 1 calc R U . . .
C5 C 0.8956(5) 0.8047(3) 0.4757(3) 0.0494(10) Uani 1 1 d . . . . .
C6 C 0.9967(6) 0.8872(4) 0.5416(3) 0.0697(15) Uani 1 1 d . . . . .
H6 H 0.975594 0.948840 0.570497 0.084 Uiso 1 1 calc R U . . .
C7 C 1.1273(6) 0.8799(5) 0.5652(4) 0.0804(17) Uani 1 1 d . . . . .
H7 H 1.193991 0.935351 0.610391 0.096 Uiso 1 1 calc R U . . .
C8 C 1.1595(5) 0.7903(5) 0.5217(4) 0.0750(15) Uani 1 1 d . . . . .
H8 H 1.248656 0.786417 0.536371 0.090 Uiso 1 1 calc R U . . .
C9 C 1.0603(4) 0.7061(4) 0.4565(3) 0.0553(11) Uani 1 1 d . . . . .
H9 H 1.083277 0.645287 0.428158 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9248(4) 0.7105(3) 0.4322(2) 0.0442(9) Uani 1 1 d . . . . .
C11 C 0.7165(4) 0.5163(3) 0.4108(3) 0.0429(9) Uani 1 1 d . . . . .
C12 C 0.6094(4) 0.4219(4) 0.3667(3) 0.0578(11) Uani 1 1 d . . . . .
H12 H 0.578968 0.400959 0.305297 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5480(5) 0.3589(5) 0.4134(4) 0.0729(15) Uani 1 1 d . . . . .
H13 H 0.477244 0.295098 0.383522 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5912(6) 0.3905(5) 0.5035(4) 0.0783(16) Uani 1 1 d . . . . .
H14 H 0.548306 0.349048 0.534721 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6967(5) 0.4823(5) 0.5476(3) 0.0687(13) Uani 1 1 d . . . . .
H15 H 0.726587 0.502446 0.608973 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7591(4) 0.5452(4) 0.5021(3) 0.0523(10) Uani 1 1 d . . . . .
H16 H 0.830897 0.607950 0.532876 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8812(4) 0.5067(3) 0.3021(2) 0.0440(9) Uani 1 1 d . . . . .
C18 C 0.9313(4) 0.5399(4) 0.2386(3) 0.0549(11) Uani 1 1 d . . . . .
H18 H 0.920707 0.608003 0.221406 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9973(5) 0.4719(5) 0.2005(3) 0.0668(14) Uani 1 1 d . . . . .
H19 H 1.031675 0.494911 0.158413 0.080 Uiso 1 1 calc R U . . .
C20 C 1.0116(5) 0.3721(5) 0.2247(4) 0.0733(15) Uani 1 1 d . . . . .
H20 H 1.055466 0.326367 0.198952 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9613(6) 0.3384(5) 0.2870(4) 0.0727(14) Uani 1 1 d . . . . .
H21 H 0.970867 0.269501 0.303052 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8974(5) 0.4050(4) 0.3258(3) 0.0567(11) Uani 1 1 d . . . . .
H22 H 0.864641 0.381579 0.368483 0.068 Uiso 1 1 calc R U . . .
C23 C 0.9442(6) 0.8862(5) 0.2593(3) 0.0787(16) Uani 1 1 d . . . . .
H23A H 0.903499 0.899299 0.303273 0.118 Uiso 1 1 calc R U . . .
H23B H 0.999293 0.957184 0.258356 0.118 Uiso 1 1 calc R U . . .
H23C H 0.998639 0.832952 0.273234 0.118 Uiso 1 1 calc R U . . .
C24 C 0.8373(4) 0.8384(4) 0.1709(3) 0.0501(10) Uani 1 1 d . . . . .
C25 C 0.8557(5) 0.8692(4) 0.0953(3) 0.0628(12) Uani 1 1 d . . . . .
H25 H 0.933791 0.921068 0.100146 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7583(6) 0.8229(4) 0.0145(3) 0.0643(13) Uani 1 1 d . . . . .
H26 H 0.771095 0.841596 -0.036057 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6397(5) 0.7474(4) 0.0078(3) 0.0502(10) Uani 1 1 d . . . . .
C28 C 0.5340(6) 0.6940(5) -0.0740(3) 0.0630(13) Uani 1 1 d . . . . .
H28 H 0.543204 0.709050 -0.126351 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4215(5) 0.6224(5) -0.0769(3) 0.0651(13) Uani 1 1 d . . . . .
H29 H 0.354955 0.587831 -0.131344 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4020(4) 0.5982(4) 0.0019(3) 0.0532(11) Uani 1 1 d . . . . .
C31 C 0.2865(5) 0.5249(4) 0.0037(3) 0.0627(12) Uani 1 1 d . . . . .
H31 H 0.216819 0.488077 -0.048791 0.075 Uiso 1 1 calc R U . . .
C32 C 0.2766(5) 0.5080(4) 0.0813(3) 0.0622(12) Uani 1 1 d . . . . .
H32 H 0.199878 0.459608 0.082223 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3814(4) 0.5629(4) 0.1607(3) 0.0506(10) Uani 1 1 d . . . . .
C34 C 0.3687(5) 0.5478(5) 0.2469(3) 0.0669(13) Uani 1 1 d . . . . .
H34A H 0.446890 0.594321 0.294217 0.100 Uiso 1 1 calc R U . . .
H34B H 0.360666 0.468891 0.250155 0.100 Uiso 1 1 calc R U . . .
H34C H 0.290371 0.570263 0.251899 0.100 Uiso 1 1 calc R U . . .
C35 C 0.5058(4) 0.6487(3) 0.0837(2) 0.0417(9) Uani 1 1 d . . . . .
C36 C 0.6264(4) 0.7222(3) 0.0857(2) 0.0405(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
Cu1 N3 2.060(3) . ?
Cu1 N4 2.067(3) . ?
Cu1 N1 2.088(3) . ?
Cu1 P1 2.1970(11) . ?
P1 C17 1.823(4) . ?
P1 C11 1.824(4) . ?
P1 C10 1.825(4) . ?
B1 F4 1.24(3) . ?
B1 F1A 1.325(11) . ?
B1 F2A 1.330(11) . ?
B1 F3 1.351(12) . ?
B1 F3A 1.381(12) . ?
B1 F1 1.398(10) . ?
B1 F2 1.408(12) . ?
B1 F4A 1.422(14) . ?
N1 C2 1.345(6) . ?
N1 N2 1.369(5) . ?
N2 C4 1.361(6) . ?
N2 C5 1.424(6) . ?
N3 C24 1.334(5) . ?
N3 C36 1.369(5) . ?
N4 C33 1.340(5) . ?
N4 C35 1.353(5) . ?
N5 C37 1.06(2) . ?
C37 C38 1.74(3) . ?
N6 N6 1.102(17) 2_677 ?
N6 C39 1.157(9) . ?
N6 C39 1.84(2) 2_677 ?
C39 C40 1.458(10) . ?
N5A C37A 1.13(2) . ?
C37A C38A 1.45(3) . ?
C1 C2 1.482(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.385(7) . ?
C3 C4 1.333(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 C10 1.399(6) . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(6) . ?
C9 H9 0.9300 . ?
C11 C16 1.383(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.381(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.377(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.387(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.492(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.399(6) . ?
C25 C26 1.366(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(7) . ?
C26 H26 0.9300 . ?
C27 C36 1.395(5) . ?
C27 C28 1.426(6) . ?
C28 C29 1.342(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.428(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.406(7) . ?
C30 C35 1.413(5) . ?
C31 C32 1.344(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.488(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.426(6) . ?

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 N4 81.48(13) . . ?
N3 Cu1 N1 115.67(13) . . ?
N4 Cu1 N1 117.92(14) . . ?
N3 Cu1 P1 125.24(10) . . ?
N4 Cu1 P1 125.60(9) . . ?
N1 Cu1 P1 93.58(10) . . ?
C17 P1 C11 104.43(19) . . ?
C17 P1 C10 104.33(19) . . ?
C11 P1 C10 102.46(17) . . ?
C17 P1 Cu1 120.53(13) . . ?
C11 P1 Cu1 119.57(13) . . ?
C10 P1 Cu1 102.96(13) . . ?
F1A B1 F2A 114.3(8) . . ?
F4 B1 F3 129.6(16) . . ?
F1A B1 F3A 130.7(8) . . ?
F2A B1 F3A 108.6(8) . . ?
F4 B1 F1 126.4(14) . . ?
F3 B1 F1 91.4(7) . . ?
F4 B1 F2 102.6(15) . . ?
F3 B1 F2 108.4(9) . . ?
F1 B1 F2 92.1(7) . . ?
F1A B1 F4A 93.3(8) . . ?
F2A B1 F4A 109.0(8) . . ?
F3A B1 F4A 94.7(8) . . ?
C2 N1 N2 105.5(4) . . ?
C2 N1 Cu1 126.3(3) . . ?
N2 N1 Cu1 121.0(3) . . ?
C4 N2 N1 109.7(4) . . ?
C4 N2 C5 125.9(4) . . ?
N1 N2 C5 123.3(3) . . ?
C24 N3 C36 118.6(3) . . ?
C24 N3 Cu1 130.2(3) . . ?
C36 N3 Cu1 111.1(3) . . ?
C33 N4 C35 119.1(3) . . ?
C33 N4 Cu1 129.5(3) . . ?
C35 N4 Cu1 110.7(3) . . ?
N5 C37 C38 159(2) . . ?
N6 N6 C39 109.0(16) 2_677 . ?
N6 N6 C39 36.5(8) 2_677 2_677 ?
C39 N6 C39 145.5(9) . 2_677 ?
N6 C39 C40 116.4(17) . . ?
N6 C39 N6 34.5(9) . 2_677 ?
C40 C39 N6 150.7(15) . 2_677 ?
N5A C37A C38A 159(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.7(5) . . ?
N1 C2 C1 121.3(5) . . ?
C3 C2 C1 129.0(5) . . ?
C4 C3 C2 107.2(5) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C4 N2 107.8(5) . . ?
C3 C4 H4 126.1 . . ?
N2 C4 H4 126.1 . . ?
C6 C5 C10 120.4(5) . . ?
C6 C5 N2 117.4(4) . . ?
C10 C5 N2 122.2(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 121.2(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C9 117.3(4) . . ?
C5 C10 P1 121.0(3) . . ?
C9 C10 P1 121.7(3) . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 P1 122.6(3) . . ?
C12 C11 P1 119.0(3) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 118.7(4) . . ?
C22 C17 P1 123.9(3) . . ?
C18 C17 P1 117.4(3) . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 121.6(4) . . ?
N3 C24 C23 118.1(4) . . ?
C25 C24 C23 120.3(4) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C36 C27 C26 117.5(4) . . ?
C36 C27 C28 118.9(4) . . ?
C26 C27 C28 123.6(4) . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C35 117.1(4) . . ?
C31 C30 C29 124.3(4) . . ?
C35 C30 C29 118.6(4) . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N4 C33 C32 121.2(4) . . ?
N4 C33 C34 118.4(4) . . ?
C32 C33 C34 120.5(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C30 122.1(4) . . ?
N4 C35 C36 118.3(3) . . ?
C30 C35 C36 119.5(4) . . ?
N3 C36 C27 122.6(4) . . ?
N3 C36 C35 117.2(3) . . ?
C27 C36 C35 120.2(4) . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_g220329a
_database_code_depnum_ccdc_archive 'CCDC 2223340'
loop_
_audit_author_name
_audit_author_address
'Hong-Xi Li'
;Soochow University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-05-17 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         'C43 H36 B Cu F4 N5 P'
_chemical_formula_sum            'C43 H36 B Cu F4 N5 P'
_chemical_formula_weight         804.09

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.0193(3)
_cell_length_b                   18.5661(6)
_cell_length_c                   18.5678(8)
_cell_angle_alpha                89.141(3)
_cell_angle_beta                 72.401(3)
_cell_angle_gamma                75.892(3)
_cell_volume                     3822.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    12584
_cell_measurement_theta_min      3.6000
_cell_measurement_theta_max      77.1650

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31687
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         77.479
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15784
_reflns_number_gt                12857
_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-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)+(0.1000P)²+1.7796P] 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         15784
_refine_ls_number_parameters     997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.59145(3) 0.04312(2) 0.19511(2) 0.02929(12) Uani 1 1 d . . . . .
Cu2 Cu 0.37968(3) 0.48027(2) 0.31298(2) 0.02961(12) Uani 1 1 d . . . . .
P1 P 0.66402(6) -0.05080(4) 0.25328(4) 0.02792(15) Uani 1 1 d . . . . .
P2 P 0.32342(6) 0.56779(4) 0.24307(4) 0.02811(15) Uani 1 1 d . . . . .
F1 F 0.0557(3) 0.73198(14) 0.54288(16) 0.0714(7) Uani 1 1 d . . . . .
F2 F 0.1603(2) 0.81586(16) 0.49289(14) 0.0714(7) Uani 1 1 d . . . . .
F3 F -0.0420(2) 0.84889(15) 0.52778(16) 0.0731(7) Uani 1 1 d . . . . .
F4 F 0.0555(3) 0.8276(2) 0.61647(14) 0.0833(9) Uani 1 1 d . . . . .
F5 F -0.0126(2) 0.75101(16) 0.92971(17) 0.0772(8) Uani 1 1 d . . . . .
F6 F -0.12922(19) 0.67571(13) 0.98652(13) 0.0598(5) Uani 1 1 d . . . . .
F7 F 0.0716(2) 0.64202(18) 0.96496(18) 0.0847(9) Uani 1 1 d . . . . .
F8 F -0.0070(3) 0.6484(3) 0.86689(17) 0.1122(14) Uani 1 1 d . . . . .
B1 B 0.0574(3) 0.8060(2) 0.5448(2) 0.0452(8) Uani 1 1 d . . . . .
B2 B -0.0188(4) 0.6768(3) 0.9364(2) 0.0501(9) Uani 1 1 d . . . . .
N1 N 0.6732(2) 0.11873(12) 0.23215(13) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.7515(2) 0.09165(13) 0.27315(14) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.41809(19) 0.09248(12) 0.19799(13) 0.0299(4) Uani 1 1 d . . . . .
N4 N 0.6222(2) 0.05297(13) 0.07994(13) 0.0335(5) Uani 1 1 d . . . . .
N5 N 0.2958(2) 0.40162(12) 0.28070(13) 0.0302(4) Uani 1 1 d . . . . .
N6 N 0.2154(2) 0.42981(13) 0.24154(14) 0.0330(5) Uani 1 1 d . . . . .
N7 N 0.54668(19) 0.42660(12) 0.31985(13) 0.0284(4) Uani 1 1 d . . . . .
N8 N 0.3330(2) 0.47562(12) 0.42886(13) 0.0307(5) Uani 1 1 d . . . . .
N9 N 0.1661(5) 0.9785(3) 0.2574(2) 0.0847(12) Uani 1 1 d . . . . .
N10 N 0.8589(4) 0.5326(3) 0.2378(2) 0.0819(12) Uani 1 1 d . . . . .
C1 C 0.6631(3) 0.21084(15) 0.13663(16) 0.0335(6) Uani 1 1 d . . . . .
C2 C 0.5383(3) 0.23086(15) 0.15743(16) 0.0341(6) Uani 1 1 d . . . . .
H2 H 0.492729 0.212924 0.202026 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4793(3) 0.27682(16) 0.11376(18) 0.0405(6) Uani 1 1 d . . . . .
H3 H 0.393676 0.289695 0.128072 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5453(3) 0.3041(2) 0.04901(19) 0.0506(8) Uani 1 1 d . . . . .
H4 H 0.505051 0.335771 0.019122 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6703(3) 0.28476(19) 0.02822(18) 0.0496(8) Uani 1 1 d . . . . .
H5 H 0.715495 0.303753 -0.015741 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7299(3) 0.23767(17) 0.07141(18) 0.0419(7) Uani 1 1 d . . . . .
H6 H 0.815500 0.223912 0.056565 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7247(3) 0.16542(16) 0.18580(17) 0.0342(6) Uani 1 1 d . . . . .
C8 C 0.8355(3) 0.16732(19) 0.1956(2) 0.0466(8) Uani 1 1 d . . . . .
H8 H 0.890078 0.194935 0.168605 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8479(3) 0.12117(19) 0.2519(2) 0.0443(7) Uani 1 1 d . . . . .
H9 H 0.912949 0.111466 0.272668 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7169(2) 0.05284(15) 0.33977(15) 0.0310(5) Uani 1 1 d . . . . .
C11 C 0.7292(3) 0.08116(18) 0.40541(18) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.757528 0.124806 0.404067 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7004(3) 0.0463(2) 0.47214(18) 0.0479(8) Uani 1 1 d . . . . .
H12 H 0.708980 0.065828 0.516630 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6592(3) -0.0171(2) 0.47400(18) 0.0506(8) Uani 1 1 d . . . . .
H13 H 0.639394 -0.041296 0.519884 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6466(3) -0.04554(19) 0.40916(17) 0.0408(6) Uani 1 1 d . . . . .
H14 H 0.616879 -0.088744 0.411518 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6766(2) -0.01224(15) 0.34055(15) 0.0291(5) Uani 1 1 d . . . . .
C16 C 0.8176(3) -0.10709(17) 0.20698(16) 0.0368(6) Uani 1 1 d . . . . .
C17 C 0.8343(4) -0.1612(2) 0.1519(2) 0.0616(10) Uani 1 1 d . . . . .
H17 H 0.766567 -0.171111 0.141518 0.074 Uiso 1 1 calc R U . . .
C18 C 0.9504(5) -0.2014(3) 0.1113(3) 0.0881(17) Uani 1 1 d . . . . .
H18 H 0.961594 -0.238659 0.073447 0.106 Uiso 1 1 calc R U . . .
C19 C 1.0485(4) -0.1872(3) 0.1259(3) 0.0853(16) Uani 1 1 d . . . . .
H19 H 1.127354 -0.214540 0.097849 0.102 Uiso 1 1 calc R U . . .
C20 C 1.0336(3) -0.1342(3) 0.1805(3) 0.0677(11) Uani 1 1 d . . . . .
H20 H 1.101867 -0.124761 0.190529 0.081 Uiso 1 1 calc R U . . .
C21 C 0.9175(3) -0.0940(2) 0.2214(2) 0.0461(7) Uani 1 1 d . . . . .
H21 H 0.907019 -0.057261 0.259587 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5799(3) -0.12095(16) 0.28634(17) 0.0343(6) Uani 1 1 d . . . . .
C23 C 0.6302(3) -0.18794(18) 0.3124(2) 0.0449(7) Uani 1 1 d . . . . .
H23 H 0.713011 -0.200055 0.309445 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5611(4) -0.23681(19) 0.3424(2) 0.0527(9) Uani 1 1 d . . . . .
H24 H 0.596179 -0.282291 0.360205 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4405(3) -0.2197(2) 0.3466(2) 0.0524(8) Uani 1 1 d . . . . .
H25 H 0.391823 -0.252226 0.369496 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3910(3) -0.1554(2) 0.3176(2) 0.0491(8) Uani 1 1 d . . . . .
H26 H 0.309376 -0.145032 0.318142 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4602(3) -0.10560(17) 0.28758(18) 0.0384(6) Uani 1 1 d . . . . .
H27 H 0.425628 -0.061147 0.267926 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3327(3) 0.10528(19) 0.33474(19) 0.0460(7) Uani 1 1 d . . . . .
H28A H 0.321160 0.056099 0.349667 0.069 Uiso 1 1 calc R U . . .
H28B H 0.271925 0.143687 0.371125 0.069 Uiso 1 1 calc R U . . .
H28C H 0.413400 0.108031 0.333984 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3197(3) 0.11754(16) 0.25732(18) 0.0383(6) Uani 1 1 d . . . . .
C30 C 0.2087(3) 0.1549(2) 0.2475(3) 0.0549(9) Uani 1 1 d . . . . .
H30 H 0.140610 0.173377 0.290563 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1985(3) 0.1648(2) 0.1766(3) 0.0586(10) Uani 1 1 d . . . . .
H31 H 0.123279 0.189281 0.170147 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3003(3) 0.13835(18) 0.1134(2) 0.0471(8) Uani 1 1 d . . . . .
C33 C 0.2984(4) 0.1456(2) 0.0362(3) 0.0619(11) Uani 1 1 d . . . . .
H33 H 0.224885 0.168092 0.026485 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3997(4) 0.1208(2) -0.0222(2) 0.0605(11) Uani 1 1 d . . . . .
H34 H 0.395601 0.124418 -0.072437 0.073 Uiso 1 1 calc R U . . .
C35 C 0.5124(4) 0.08955(18) -0.01051(19) 0.0485(8) Uani 1 1 d . . . . .
C36 C 0.6216(4) 0.0667(2) -0.06946(19) 0.0571(10) Uani 1 1 d . . . . .
H36 H 0.622129 0.070149 -0.120654 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7252(4) 0.0399(2) -0.0535(2) 0.0584(10) Uani 1 1 d . . . . .
H37 H 0.799080 0.024773 -0.093320 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7243(3) 0.03416(18) 0.02251(18) 0.0453(7) Uani 1 1 d . . . . .
C39 C 0.8394(3) 0.0069(3) 0.0410(3) 0.0678(11) Uani 1 1 d . . . . .
H39A H 0.836462 0.035855 0.085563 0.102 Uiso 1 1 calc R U . . .
H39B H 0.907065 0.012813 -0.002098 0.102 Uiso 1 1 calc R U . . .
H39C H 0.850334 -0.045747 0.051675 0.102 Uiso 1 1 calc R U . . .
C40 C 0.5172(3) 0.08083(15) 0.06427(16) 0.0344(6) Uani 1 1 d . . . . .
C41 C 0.4092(3) 0.10377(15) 0.12671(17) 0.0346(6) Uani 1 1 d . . . . .
C42 C 0.3060(3) 0.31291(15) 0.37888(16) 0.0345(6) Uani 1 1 d . . . . .
C43 C 0.4305(3) 0.28724(15) 0.35260(17) 0.0351(6) Uani 1 1 d . . . . .
H43 H 0.473738 0.300537 0.304561 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4928(3) 0.24245(16) 0.39544(18) 0.0407(6) Uani 1 1 d . . . . .
H44 H 0.578025 0.224871 0.376704 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4301(4) 0.2235(2) 0.4656(2) 0.0564(9) Uani 1 1 d . . . . .
H45 H 0.472111 0.193337 0.495579 0.068 Uiso 1 1 calc R U . . .
C46 C 0.3059(4) 0.2487(3) 0.4919(2) 0.0683(12) Uani 1 1 d . . . . .
H46 H 0.262923 0.235294 0.539981 0.082 Uiso 1 1 calc R U . . .
C47 C 0.2437(3) 0.2929(2) 0.4492(2) 0.0518(8) Uani 1 1 d . . . . .
H47 H 0.158331 0.309685 0.467901 0.062 Uiso 1 1 calc R U . . .
C48 C 0.2418(3) 0.35825(15) 0.33068(16) 0.0322(5) Uani 1 1 d . . . . .
C49 C 0.1271(3) 0.35970(18) 0.32522(19) 0.0426(7) Uani 1 1 d . . . . .
H49 H 0.070132 0.335127 0.355349 0.051 Uiso 1 1 calc R U . . .
C50 C 0.1151(3) 0.40418(18) 0.2671(2) 0.0425(7) Uani 1 1 d . . . . .
H50 H 0.048204 0.415115 0.248125 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2557(2) 0.46063(15) 0.16984(16) 0.0308(5) Uani 1 1 d . . . . .
C52 C 0.2393(3) 0.42764(16) 0.10816(18) 0.0379(6) Uani 1 1 d . . . . .
H52 H 0.201617 0.387517 0.115297 0.045 Uiso 1 1 calc R U . . .
C53 C 0.2773(3) 0.45283(19) 0.03695(19) 0.0443(7) Uani 1 1 d . . . . .
H53 H 0.264317 0.430743 -0.004651 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3342(3) 0.5102(2) 0.02593(18) 0.0453(7) Uani 1 1 d . . . . .
H54 H 0.362669 0.526670 -0.023382 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3496(3) 0.54359(18) 0.08760(17) 0.0391(6) Uani 1 1 d . . . . .
H55 H 0.388898 0.582959 0.079632 0.047 Uiso 1 1 calc R U . . .
C56 C 0.3088(2) 0.52091(15) 0.16085(15) 0.0302(5) Uani 1 1 d . . . . .
C57 C 0.1777(3) 0.63619(16) 0.27799(16) 0.0348(6) Uani 1 1 d . . . . .
C58 C 0.0771(3) 0.6320(2) 0.2588(3) 0.0596(10) Uani 1 1 d . . . . .
H58 H 0.081265 0.592109 0.225826 0.072 Uiso 1 1 calc R U . . .
C59 C -0.0312(4) 0.6866(3) 0.2880(3) 0.0826(16) Uani 1 1 d . . . . .
H59 H -0.100856 0.683331 0.275437 0.099 Uiso 1 1 calc R U . . .
C60 C -0.0370(3) 0.7448(2) 0.3347(2) 0.0624(10) Uani 1 1 d . . . . .
H60 H -0.109180 0.783338 0.351846 0.075 Uiso 1 1 calc R U . . .
C61 C 0.0600(4) 0.7476(2) 0.3564(2) 0.0565(9) Uani 1 1 d . . . . .
H61 H 0.054367 0.786497 0.391012 0.068 Uiso 1 1 calc R U . . .
C62 C 0.1670(3) 0.6937(2) 0.3281(2) 0.0506(8) Uani 1 1 d . . . . .
H62 H 0.234671 0.696268 0.343439 0.061 Uiso 1 1 calc R U . . .
C63 C 0.4225(3) 0.62878(16) 0.20202(16) 0.0341(6) Uani 1 1 d . . . . .
C64 C 0.5383(3) 0.61130(17) 0.20898(18) 0.0398(6) Uani 1 1 d . . . . .
H64 H 0.562889 0.569987 0.236365 0.048 Uiso 1 1 calc R U . . .
C65 C 0.6179(3) 0.6544(2) 0.1758(2) 0.0531(8) Uani 1 1 d . . . . .
H65 H 0.696650 0.642609 0.180689 0.064 Uiso 1 1 calc R U . . .
C66 C 0.5828(4) 0.7142(2) 0.1358(2) 0.0570(9) Uani 1 1 d . . . . .
H66 H 0.638375 0.742302 0.111397 0.068 Uiso 1 1 calc R U . . .
C67 C 0.4667(4) 0.7333(2) 0.1312(2) 0.0543(9) Uani 1 1 d . . . . .
H67 H 0.441845 0.775389 0.104886 0.065 Uiso 1 1 calc R U . . .
C68 C 0.3861(3) 0.69098(18) 0.1650(2) 0.0452(7) Uani 1 1 d . . . . .
H68 H 0.305847 0.704912 0.162608 0.054 Uiso 1 1 calc R U . . .
C69 C 0.6511(3) 0.41104(19) 0.18471(17) 0.0439(7) Uani 1 1 d . . . . .
H69A H 0.568119 0.424349 0.182673 0.066 Uiso 1 1 calc R U . . .
H69B H 0.695880 0.364770 0.153755 0.066 Uiso 1 1 calc R U . . .
H69C H 0.690091 0.451021 0.165178 0.066 Uiso 1 1 calc R U . . .
C70 C 0.6501(3) 0.40036(16) 0.26481(17) 0.0353(6) Uani 1 1 d . . . . .
C71 C 0.7554(3) 0.36181(18) 0.2811(2) 0.0455(7) Uani 1 1 d . . . . .
H71 H 0.828658 0.344873 0.241077 0.055 Uiso 1 1 calc R U . . .
C72 C 0.7524(3) 0.34876(18) 0.3540(2) 0.0462(7) Uani 1 1 d . . . . .
H72 H 0.823125 0.322196 0.364873 0.055 Uiso 1 1 calc R U . . .
C73 C 0.6440(3) 0.37490(16) 0.41306(18) 0.0378(6) Uani 1 1 d . . . . .
C74 C 0.6331(3) 0.36376(17) 0.4910(2) 0.0439(7) Uani 1 1 d . . . . .
H74 H 0.701840 0.338492 0.504771 0.053 Uiso 1 1 calc R U . . .
C75 C 0.5260(3) 0.38881(17) 0.54547(19) 0.0449(7) Uani 1 1 d . . . . .
H75 H 0.520971 0.381381 0.596973 0.054 Uiso 1 1 calc R U . . .
C76 C 0.4198(3) 0.42640(16) 0.52685(17) 0.0383(6) Uani 1 1 d . . . . .
C77 C 0.3053(3) 0.45152(19) 0.58054(18) 0.0469(8) Uani 1 1 d . . . . .
H77 H 0.294773 0.443272 0.632528 0.056 Uiso 1 1 calc R U . . .
C78 C 0.2098(3) 0.48748(19) 0.55829(18) 0.0471(8) Uani 1 1 d . . . . .
H78 H 0.132339 0.504100 0.594553 0.057 Uiso 1 1 calc R U . . .
C79 C 0.2258(3) 0.50015(17) 0.48114(17) 0.0380(6) Uani 1 1 d . . . . .
C80 C 0.1236(3) 0.5430(2) 0.4553(2) 0.0508(8) Uani 1 1 d . . . . .
H80A H 0.141672 0.589140 0.434372 0.076 Uiso 1 1 calc R U . . .
H80B H 0.049493 0.555124 0.498375 0.076 Uiso 1 1 calc R U . . .
H80C H 0.112714 0.512939 0.416250 0.076 Uiso 1 1 calc R U . . .
C81 C 0.4289(3) 0.43963(15) 0.45098(15) 0.0311(5) Uani 1 1 d . . . . .
C82 C 0.5428(2) 0.41386(15) 0.39308(16) 0.0313(5) Uani 1 1 d . . . . .
C83 C 0.1147(4) 0.9791(2) 0.3201(3) 0.0586(9) Uani 1 1 d . . . . .
C84 C 0.0526(5) 0.9804(3) 0.3998(3) 0.0813(14) Uani 1 1 d . . . . .
H84A H 0.099354 0.941482 0.422867 0.122 Uiso 1 1 calc R U . . .
H84B H -0.027105 0.971644 0.407017 0.122 Uiso 1 1 calc R U . . .
H84C H 0.043269 1.029119 0.423820 0.122 Uiso 1 1 calc R U . . .
C85 C 0.8975(4) 0.5345(3) 0.1753(2) 0.0609(10) Uani 1 1 d . . . . .
C86 C 0.9469(5) 0.5378(4) 0.0942(3) 0.107(2) Uani 1 1 d . . . . .
H86A H 1.010919 0.564201 0.083445 0.161 Uiso 1 1 calc R U . . .
H86B H 0.882963 0.564280 0.073874 0.161 Uiso 1 1 calc R U . . .
H86C H 0.980196 0.487181 0.070446 0.161 Uiso 1 1 calc R U . . .


_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 2.046(2) . ?
Cu1 N4 2.070(2) . ?
Cu1 N1 2.126(2) . ?
Cu1 P1 2.1771(7) . ?
Cu2 N7 2.053(2) . ?
Cu2 N8 2.059(2) . ?
Cu2 N5 2.149(2) . ?
Cu2 P2 2.1711(7) . ?
P1 C22 1.827(3) . ?
P1 C16 1.834(3) . ?
P1 C15 1.843(3) . ?
P2 C57 1.831(3) . ?
P2 C63 1.834(3) . ?
P2 C56 1.843(3) . ?
F1 B1 1.380(5) . ?
F2 B1 1.370(4) . ?
F3 B1 1.385(5) . ?
F4 B1 1.388(5) . ?
F5 B2 1.400(5) . ?
F6 B2 1.376(4) . ?
F7 B2 1.370(5) . ?
F8 B2 1.355(5) . ?
N1 C7 1.339(3) . ?
N1 N2 1.382(3) . ?
N2 C9 1.351(4) . ?
N2 C10 1.425(3) . ?
N3 C29 1.337(4) . ?
N3 C41 1.369(4) . ?
N4 C38 1.333(4) . ?
N4 C40 1.358(4) . ?
N5 C48 1.341(3) . ?
N5 N6 1.380(3) . ?
N6 C50 1.353(4) . ?
N6 C51 1.434(4) . ?
N7 C70 1.333(4) . ?
N7 C82 1.365(4) . ?
N8 C79 1.334(4) . ?
N8 C81 1.358(4) . ?
N9 C83 1.139(6) . ?
N10 C85 1.116(5) . ?
C1 C2 1.386(4) . ?
C1 C6 1.396(4) . ?
C1 C7 1.475(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.406(4) . ?
C8 C9 1.363(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.396(4) . ?
C10 C15 1.405(4) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.380(5) . ?
C16 C21 1.383(4) . ?
C17 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.390(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.500(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.409(5) . ?
C30 C31 1.364(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(6) . ?
C31 H31 0.9500 . ?
C32 C41 1.404(4) . ?
C32 C33 1.444(5) . ?
C33 C34 1.346(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.416(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(6) . ?
C35 C40 1.413(4) . ?
C36 C37 1.343(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.493(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.430(4) . ?
C42 C43 1.387(4) . ?
C42 C47 1.391(4) . ?
C42 C48 1.478(4) . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.406(4) . ?
C49 C50 1.369(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.394(4) . ?
C51 C56 1.402(4) . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(4) . ?
C55 H55 0.9500 . ?
C57 C58 1.379(5) . ?
C57 C62 1.384(4) . ?
C58 C59 1.402(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.356(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.382(4) . ?
C63 C64 1.396(4) . ?
C64 C65 1.392(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.377(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.494(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.410(4) . ?
C71 C72 1.363(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.407(5) . ?
C72 H72 0.9500 . ?
C73 C82 1.406(4) . ?
C73 C74 1.430(5) . ?
C74 C75 1.353(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.435(5) . ?
C75 H75 0.9500 . ?
C76 C81 1.402(4) . ?
C76 C77 1.406(5) . ?
C77 C78 1.356(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.410(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.497(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.437(4) . ?
C83 C84 1.440(6) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.448(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

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 N4 81.90(10) . . ?
N3 Cu1 N1 111.93(9) . . ?
N4 Cu1 N1 106.93(9) . . ?
N3 Cu1 P1 131.13(7) . . ?
N4 Cu1 P1 128.55(7) . . ?
N1 Cu1 P1 95.70(6) . . ?
N7 Cu2 N8 82.11(9) . . ?
N7 Cu2 N5 110.03(9) . . ?
N8 Cu2 N5 102.77(9) . . ?
N7 Cu2 P2 131.86(6) . . ?
N8 Cu2 P2 130.90(7) . . ?
N5 Cu2 P2 96.65(6) . . ?
C22 P1 C16 102.90(14) . . ?
C22 P1 C15 103.88(13) . . ?
C16 P1 C15 102.79(13) . . ?
C22 P1 Cu1 120.18(10) . . ?
C16 P1 Cu1 118.06(10) . . ?
C15 P1 Cu1 106.92(9) . . ?
C57 P2 C63 100.69(13) . . ?
C57 P2 C56 102.56(13) . . ?
C63 P2 C56 104.69(13) . . ?
C57 P2 Cu2 121.02(9) . . ?
C63 P2 Cu2 119.43(10) . . ?
C56 P2 Cu2 106.27(9) . . ?
F2 B1 F1 110.0(3) . . ?
F2 B1 F3 109.2(3) . . ?
F1 B1 F3 109.6(3) . . ?
F2 B1 F4 108.9(3) . . ?
F1 B1 F4 109.2(3) . . ?
F3 B1 F4 110.0(3) . . ?
F8 B2 F7 113.7(4) . . ?
F8 B2 F6 110.7(3) . . ?
F7 B2 F6 110.1(3) . . ?
F8 B2 F5 107.7(4) . . ?
F7 B2 F5 106.3(3) . . ?
F6 B2 F5 108.1(4) . . ?
C7 N1 N2 104.8(2) . . ?
C7 N1 Cu1 122.19(19) . . ?
N2 N1 Cu1 117.95(16) . . ?
C9 N2 N1 110.8(2) . . ?
C9 N2 C10 125.8(2) . . ?
N1 N2 C10 121.8(2) . . ?
C29 N3 C41 118.6(3) . . ?
C29 N3 Cu1 129.8(2) . . ?
C41 N3 Cu1 111.51(19) . . ?
C38 N4 C40 118.5(3) . . ?
C38 N4 Cu1 130.4(2) . . ?
C40 N4 Cu1 110.99(19) . . ?
C48 N5 N6 104.8(2) . . ?
C48 N5 Cu2 121.94(18) . . ?
N6 N5 Cu2 115.35(16) . . ?
C50 N6 N5 110.8(2) . . ?
C50 N6 C51 126.2(2) . . ?
N5 N6 C51 120.1(2) . . ?
C70 N7 C82 118.9(2) . . ?
C70 N7 Cu2 129.8(2) . . ?
C82 N7 Cu2 111.20(17) . . ?
C79 N8 C81 119.1(3) . . ?
C79 N8 Cu2 129.5(2) . . ?
C81 N8 Cu2 111.39(18) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 120.1(3) . . ?
C6 C1 C7 120.1(3) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N1 C7 C8 111.0(3) . . ?
N1 C7 C1 121.4(2) . . ?
C8 C7 C1 127.5(3) . . ?
C9 C8 C7 105.5(3) . . ?
C9 C8 H8 127.3 . . ?
C7 C8 H8 127.3 . . ?
N2 C9 C8 107.9(3) . . ?
N2 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
C11 C10 C15 120.4(3) . . ?
C11 C10 N2 116.5(3) . . ?
C15 C10 N2 123.0(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.5(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 117.6(3) . . ?
C14 C15 P1 122.0(2) . . ?
C10 C15 P1 120.4(2) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 P1 118.4(3) . . ?
C21 C16 P1 122.6(2) . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C20 120.7(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 119.0(3) . . ?
C27 C22 P1 118.5(2) . . ?
C23 C22 P1 122.4(2) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.0(3) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 121.3(3) . . ?
N3 C29 C28 117.3(3) . . ?
C30 C29 C28 121.4(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C41 C32 C31 117.6(3) . . ?
C41 C32 C33 118.9(4) . . ?
C31 C32 C33 123.5(3) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C40 117.2(3) . . ?
C36 C35 C34 123.8(3) . . ?
C40 C35 C34 119.0(4) . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N4 C38 C37 121.8(4) . . ?
N4 C38 C39 117.8(3) . . ?
C37 C38 C39 120.4(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C35 122.4(3) . . ?
N4 C40 C41 117.8(2) . . ?
C35 C40 C41 119.8(3) . . ?
N3 C41 C32 122.7(3) . . ?
N3 C41 C40 117.6(3) . . ?
C32 C41 C40 119.7(3) . . ?
C43 C42 C47 119.0(3) . . ?
C43 C42 C48 119.7(3) . . ?
C47 C42 C48 121.3(3) . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N5 C48 C49 111.1(3) . . ?
N5 C48 C42 120.5(2) . . ?
C49 C48 C42 128.2(3) . . ?
C50 C49 C48 105.2(3) . . ?
C50 C49 H49 127.4 . . ?
C48 C49 H49 127.4 . . ?
N6 C50 C49 108.0(3) . . ?
N6 C50 H50 126.0 . . ?
C49 C50 H50 126.0 . . ?
C52 C51 C56 120.7(3) . . ?
C52 C51 N6 116.5(2) . . ?
C56 C51 N6 122.8(2) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 121.9(3) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 117.3(3) . . ?
C55 C56 P2 121.8(2) . . ?
C51 C56 P2 120.8(2) . . ?
C58 C57 C62 118.3(3) . . ?
C58 C57 P2 123.4(2) . . ?
C62 C57 P2 118.2(2) . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C57 121.4(3) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
C68 C63 C64 119.4(3) . . ?
C68 C63 P2 122.3(2) . . ?
C64 C63 P2 118.3(2) . . ?
C65 C64 C63 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.2(3) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 120.1(3) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 C71 121.3(3) . . ?
N7 C70 C69 118.2(3) . . ?
C71 C70 C69 120.4(3) . . ?
C72 C71 C70 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 119.6(3) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C82 C73 C72 117.3(3) . . ?
C82 C73 C74 119.5(3) . . ?
C72 C73 C74 123.2(3) . . ?
C75 C74 C73 120.7(3) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 121.2(3) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C81 C76 C77 117.0(3) . . ?
C81 C76 C75 119.1(3) . . ?
C77 C76 C75 123.9(3) . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 119.8(3) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
N8 C79 C78 121.2(3) . . ?
N8 C79 C80 117.7(3) . . ?
C78 C79 C80 121.1(3) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N8 C81 C76 122.7(3) . . ?
N8 C81 C82 117.5(2) . . ?
C76 C81 C82 119.8(3) . . ?
N7 C82 C73 122.6(3) . . ?
N7 C82 C81 117.8(2) . . ?
C73 C82 C81 119.6(3) . . ?
N9 C83 C84 178.3(5) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N10 C85 C86 179.3(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_b220407d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2223341'
loop_
_audit_author_name
_audit_author_address
'Hong-Xi Li'
;Soochow University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-05-17 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            'C38 H37 B Cu F4 N4 O P'
_chemical_formula_weight         747.03

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.5309(5)
_cell_length_b                   12.5267(7)
_cell_length_c                   16.7613(9)
_cell_angle_alpha                77.384(2)
_cell_angle_beta                 74.714(2)
_cell_angle_gamma                79.755(2)
_cell_volume                     1868.30(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.63

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   0.6630
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            61287
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8616
_reflns_number_gt                6230
_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    '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)+(0.1000P)²+1.6319P] 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         8616
_refine_ls_number_parameters     449
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.107
_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
Cu1 Cu 0.63207(4) 0.67258(3) 0.74836(2) 0.03697(15) Uani 1 1 d . . . . .
P1 P 0.56262(9) 0.59873(7) 0.66053(5) 0.0319(2) Uani 1 1 d . . . . .
B1 B 1.0044(6) 0.1387(4) 0.7947(4) 0.0679(15) Uani 1 1 d . . . . .
F1 F 1.1413(11) 0.1307(8) 0.8078(7) 0.128(3) Uiso 0.5 1 d . . P A 1
F2 F 0.9752(9) 0.0558(6) 0.8585(5) 0.098(2) Uiso 0.5 1 d . . P A 1
F3 F 0.9657(11) 0.1270(8) 0.7133(6) 0.118(3) Uiso 0.5 1 d . . P A 1
F4 F 0.9163(9) 0.2348(7) 0.7967(5) 0.091(2) Uiso 0.5 1 d . . P A 1
F1A F 1.1453(11) 0.1418(9) 0.7539(7) 0.133(3) Uiso 0.5 1 d . . P A 2
F2A F 0.8988(12) 0.0708(8) 0.8439(6) 0.131(3) Uiso 0.5 1 d . . P A 2
F4A F 0.9637(15) 0.2420(12) 0.8131(9) 0.164(5) Uiso 0.5 1 d . . P A 2
F3A F 1.0340(15) 0.0967(10) 0.7245(8) 0.155(4) Uiso 0.5 1 d . . P A 2
N1 N 0.7548(3) 0.7860(2) 0.65637(17) 0.0373(6) Uani 1 1 d . . . . .
N2 N 0.7401(3) 0.7976(2) 0.57548(16) 0.0382(6) Uani 1 1 d . . . . .
N3 N 0.7174(3) 0.5983(2) 0.84916(17) 0.0378(6) Uani 1 1 d . . . . .
N4 N 0.4869(3) 0.7577(2) 0.83757(17) 0.0401(6) Uani 1 1 d . . . . .
O1 O 0.9482(11) 0.7639(8) 0.9266(6) 0.082(2) Uiso 0.5 1 d D . P B 1
C38 C 0.8507(13) 0.8349(10) 0.9826(7) 0.088(3) Uiso 0.5 1 d D . P B 1
O1A O 1.0135(8) 0.7188(6) 0.8880(5) 0.0770(18) Uiso 0.5 1 d D . P C 2
C38A C 0.912(4) 0.777(3) 0.947(2) 0.216(16) Uiso 0.5 1 d D . P C 2
C1 C 0.7635(6) 0.9081(4) 0.7509(3) 0.0634(12) Uani 1 1 d . . . . .
H1A H 0.766479 0.839563 0.789901 0.095 Uiso 1 1 calc R U . . .
H1B H 0.680517 0.957910 0.772756 0.095 Uiso 1 1 calc R U . . .
H1C H 0.851905 0.939871 0.742707 0.095 Uiso 1 1 calc R U . . .
C2 C 0.7506(4) 0.8878(3) 0.6691(2) 0.0470(9) Uani 1 1 d . . . . .
C3 C 0.7313(6) 0.9631(3) 0.5973(3) 0.0635(12) Uani 1 1 d . . . . .
H3 H 0.723508 1.039487 0.590557 0.076 Uiso 1 1 calc R U . . .
C4 C 0.7259(5) 0.9055(3) 0.5389(2) 0.0528(10) Uani 1 1 d . . . . .
C5 C 0.7005(7) 0.9451(4) 0.4517(3) 0.0776(15) Uani 1 1 d . . . . .
H5A H 0.659731 1.021464 0.445605 0.116 Uiso 1 1 calc R U . . .
H5B H 0.633562 0.902393 0.442853 0.116 Uiso 1 1 calc R U . . .
H5C H 0.792008 0.936826 0.410996 0.116 Uiso 1 1 calc R U . . .
C6 C 0.7782(3) 0.7048(3) 0.5332(2) 0.0350(7) Uani 1 1 d . . . . .
C7 C 0.8884(4) 0.7118(3) 0.4599(2) 0.0440(8) Uani 1 1 d . . . . .
H7 H 0.936147 0.774456 0.440921 0.053 Uiso 1 1 calc R U . . .
C8 C 0.9278(4) 0.6271(4) 0.4151(2) 0.0517(10) Uani 1 1 d . . . . .
H8 H 1.000004 0.633462 0.365229 0.062 Uiso 1 1 calc R U . . .
C9 C 0.8611(4) 0.5334(3) 0.4437(2) 0.0486(9) Uani 1 1 d . . . . .
H9 H 0.888834 0.475622 0.413806 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7522(4) 0.5247(3) 0.5172(2) 0.0410(8) Uani 1 1 d . . . . .
H10 H 0.707617 0.460557 0.536217 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7076(3) 0.6101(3) 0.56349(19) 0.0334(7) Uani 1 1 d . . . . .
C12 C 0.3995(4) 0.6696(3) 0.6253(2) 0.0362(7) Uani 1 1 d . . . . .
C13 C 0.3939(4) 0.6969(3) 0.5407(2) 0.0420(8) Uani 1 1 d . . . . .
H13 H 0.476715 0.680702 0.499115 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2637(5) 0.7487(3) 0.5188(3) 0.0522(10) Uani 1 1 d . . . . .
H14 H 0.260165 0.767079 0.462483 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1424(5) 0.7723(4) 0.5788(3) 0.0602(11) Uani 1 1 d . . . . .
H15 H 0.056235 0.806927 0.563387 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1457(4) 0.7454(4) 0.6624(3) 0.0628(12) Uani 1 1 d . . . . .
H16 H 0.061677 0.761191 0.703345 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2746(4) 0.6946(4) 0.6856(3) 0.0521(9) Uani 1 1 d . . . . .
H17 H 0.276794 0.677362 0.742133 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5326(4) 0.4536(3) 0.68278(19) 0.0370(7) Uani 1 1 d . . . . .
C19 C 0.6425(4) 0.3730(3) 0.7060(2) 0.0484(9) Uani 1 1 d . . . . .
H19 H 0.729705 0.393277 0.709321 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6225(6) 0.2623(3) 0.7243(3) 0.0613(11) Uani 1 1 d . . . . .
H20 H 0.696923 0.208416 0.738663 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4934(7) 0.2333(4) 0.7212(3) 0.0758(15) Uani 1 1 d . . . . .
H21 H 0.478970 0.159349 0.734995 0.091 Uiso 1 1 calc R U . . .
C22 C 0.3856(6) 0.3107(4) 0.6981(4) 0.0799(16) Uani 1 1 d . . . . .
H22 H 0.298539 0.289389 0.695486 0.096 Uiso 1 1 calc R U . . .
C23 C 0.4041(5) 0.4214(4) 0.6784(3) 0.0593(11) Uani 1 1 d . . . . .
H23 H 0.329883 0.473952 0.662248 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9389(5) 0.5046(4) 0.7733(3) 0.0619(11) Uani 1 1 d . . . . .
H24A H 0.899034 0.544187 0.726639 0.093 Uiso 1 1 calc R U . . .
H24B H 0.954021 0.427074 0.772169 0.093 Uiso 1 1 calc R U . . .
H24C H 1.030743 0.529041 0.769454 0.093 Uiso 1 1 calc R U . . .
C25 C 0.8349(4) 0.5256(3) 0.8532(2) 0.0470(9) Uani 1 1 d . . . . .
C26 C 0.8620(5) 0.4700(4) 0.9322(3) 0.0649(12) Uani 1 1 d . . . . .
H26 H 0.944639 0.418194 0.934101 0.078 Uiso 1 1 calc R U . . .
C27 C 0.7693(6) 0.4914(4) 1.0041(3) 0.0707(13) Uani 1 1 d . . . . .
H27 H 0.787270 0.453348 1.055322 0.085 Uiso 1 1 calc R U . . .
C28 C 0.6461(5) 0.5704(4) 1.0027(2) 0.0574(10) Uani 1 1 d . . . . .
C29 C 0.5419(7) 0.6022(5) 1.0754(2) 0.0763(15) Uani 1 1 d . . . . .
H29 H 0.553926 0.567450 1.128573 0.092 Uiso 1 1 calc R U . . .
C30 C 0.4291(6) 0.6797(5) 1.0687(3) 0.0774(15) Uani 1 1 d . . . . .
H30 H 0.363027 0.697134 1.117261 0.093 Uiso 1 1 calc R U . . .
C31 C 0.4068(5) 0.7364(4) 0.9897(2) 0.0617(11) Uani 1 1 d . . . . .
C32 C 0.2923(6) 0.8229(5) 0.9784(3) 0.0782(15) Uani 1 1 d . . . . .
H32 H 0.224051 0.843862 1.025092 0.094 Uiso 1 1 calc R U . . .
C33 C 0.2812(5) 0.8744(4) 0.9018(3) 0.0718(13) Uani 1 1 d . . . . .
H33 H 0.207031 0.932550 0.895241 0.086 Uiso 1 1 calc R U . . .
C34 C 0.3809(4) 0.8416(3) 0.8304(3) 0.0514(9) Uani 1 1 d . . . . .
C35 C 0.3695(5) 0.9027(4) 0.7448(3) 0.0625(11) Uani 1 1 d . . . . .
H35A H 0.407784 0.971661 0.734147 0.094 Uiso 1 1 calc R U . . .
H35B H 0.268511 0.916337 0.741777 0.094 Uiso 1 1 calc R U . . .
H35C H 0.424825 0.859417 0.703495 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5030(4) 0.7071(3) 0.9161(2) 0.0439(8) Uani 1 1 d . . . . .
C37 C 0.6247(4) 0.6230(3) 0.9219(2) 0.0415(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
Cu1 N3 2.037(3) . ?
Cu1 N4 2.090(3) . ?
Cu1 N1 2.109(3) . ?
Cu1 P1 2.1881(9) . ?
P1 C12 1.822(3) . ?
P1 C11 1.833(3) . ?
P1 C18 1.833(3) . ?
B1 F2 1.326(9) . ?
B1 F3A 1.336(14) . ?
B1 F1A 1.340(11) . ?
B1 F4 1.341(10) . ?
B1 F4A 1.361(15) . ?
B1 F1 1.362(11) . ?
B1 F2A 1.406(11) . ?
B1 F3 1.547(12) . ?
N1 C2 1.331(5) . ?
N1 N2 1.373(4) . ?
N2 C4 1.355(5) . ?
N2 C6 1.436(4) . ?
N3 C25 1.318(5) . ?
N3 C37 1.365(4) . ?
N4 C34 1.331(5) . ?
N4 C36 1.366(5) . ?
O1 C38 1.466(9) . ?
O1A C38A 1.421(10) . ?
C1 C2 1.487(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.390(6) . ?
C3 C4 1.352(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.507(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.388(5) . ?
C6 C11 1.399(5) . ?
C7 C8 1.375(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(5) . ?
C10 H10 0.9300 . ?
C12 C17 1.381(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.395(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.380(5) . ?
C18 C19 1.391(5) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.356(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.485(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.421(6) . ?
C26 C27 1.342(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(7) . ?
C27 H27 0.9300 . ?
C28 C37 1.419(5) . ?
C28 C29 1.436(7) . ?
C29 C30 1.325(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.409(7) . ?
C30 H30 0.9300 . ?
C31 C36 1.407(5) . ?
C31 C32 1.414(7) . ?
C32 C33 1.328(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.407(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.493(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.431(5) . ?

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 N4 82.09(11) . . ?
N3 Cu1 N1 116.79(11) . . ?
N4 Cu1 N1 108.64(11) . . ?
N3 Cu1 P1 129.59(8) . . ?
N4 Cu1 P1 123.73(9) . . ?
N1 Cu1 P1 96.32(8) . . ?
C12 P1 C11 103.23(15) . . ?
C12 P1 C18 102.67(15) . . ?
C11 P1 C18 103.77(15) . . ?
C12 P1 Cu1 116.37(11) . . ?
C11 P1 Cu1 106.43(11) . . ?
C18 P1 Cu1 122.23(11) . . ?
F3A B1 F1A 69.0(7) . . ?
F2 B1 F4 118.6(6) . . ?
F3A B1 F4A 134.6(10) . . ?
F1A B1 F4A 102.2(8) . . ?
F2 B1 F1 89.5(7) . . ?
F4 B1 F1 119.3(7) . . ?
F3A B1 F2A 97.9(8) . . ?
F1A B1 F2A 145.5(8) . . ?
F4A B1 F2A 108.9(8) . . ?
F2 B1 F3 114.7(7) . . ?
F4 B1 F3 90.8(7) . . ?
F1 B1 F3 126.8(7) . . ?
C2 N1 N2 105.7(3) . . ?
C2 N1 Cu1 120.2(2) . . ?
N2 N1 Cu1 116.6(2) . . ?
C4 N2 N1 110.8(3) . . ?
C4 N2 C6 126.5(3) . . ?
N1 N2 C6 120.4(3) . . ?
C25 N3 C37 119.2(3) . . ?
C25 N3 Cu1 129.8(2) . . ?
C37 N3 Cu1 110.6(2) . . ?
C34 N4 C36 118.7(3) . . ?
C34 N4 Cu1 131.7(3) . . ?
C36 N4 Cu1 109.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.5(3) . . ?
N1 C2 C1 121.1(3) . . ?
C3 C2 C1 129.3(4) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 N2 106.3(3) . . ?
C3 C4 C5 130.3(4) . . ?
N2 C4 C5 123.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.4(3) . . ?
C7 C6 N2 117.6(3) . . ?
C11 C6 N2 122.1(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.5(3) . . ?
C10 C11 P1 121.4(3) . . ?
C6 C11 P1 121.1(2) . . ?
C17 C12 C13 118.8(3) . . ?
C17 C12 P1 118.1(3) . . ?
C13 C12 P1 123.2(3) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.5(4) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 P1 122.4(3) . . ?
C19 C18 P1 118.9(3) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.0(4) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 120.6(4) . . ?
N3 C25 C24 118.4(3) . . ?
C26 C25 C24 121.0(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C37 116.1(4) . . ?
C27 C28 C29 125.5(4) . . ?
C37 C28 C29 118.4(4) . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C36 C31 C30 119.4(4) . . ?
C36 C31 C32 116.4(4) . . ?
C30 C31 C32 124.3(4) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N4 C34 C33 121.3(4) . . ?
N4 C34 C35 119.1(3) . . ?
C33 C34 C35 119.6(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C31 122.5(4) . . ?
N4 C36 C37 117.6(3) . . ?
C31 C36 C37 119.9(4) . . ?
N3 C37 C28 122.8(4) . . ?
N3 C37 C36 118.3(3) . . ?
C28 C37 C36 118.9(3) . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.094

