# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_151116_Cu(phen)(P(m-tol)3)2BF4
_database_code_depnum_ccdc_archive 'CCDC 1563540'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C55 H52 B Cl2 Cu F4 N2 P2'
_chemical_formula_moiety         'C55 H52 B Cl2 Cu F4 N2 P2'
_chemical_formula_weight         1024.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.733(2)
_cell_length_b                   12.864(3)
_cell_length_c                   16.184(3)
_cell_angle_alpha                85.465(5)
_cell_angle_beta                 69.861(4)
_cell_angle_gamma                81.954(5)
_cell_volume                     2462.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6037
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060.00
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            23061
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_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_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10418
_reflns_number_gt                8671
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1315
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10418
_refine_ls_number_parameters     604
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.07601(2) 0.25895(2) 0.19080(2) 0.01727(9) Uani 1 1 d . . . . .
Cl5 Cl 0.38960(8) 0.16018(7) -0.15866(5) 0.0594(2) Uani 1 1 d . . . . .
Cl11 Cl 0.41197(9) 0.27473(8) -0.32526(7) 0.0735(3) Uani 1 1 d . . . . .
P2 P 0.10345(4) 0.08189(4) 0.20209(3) 0.01747(13) Uani 1 1 d . . . . .
P3 P 0.02945(4) 0.35081(4) 0.31353(3) 0.01875(13) Uani 1 1 d . . . . .
F6 F 0.45367(12) 0.62965(12) -0.11028(9) 0.0369(3) Uani 1 1 d . . . . .
F7 F 0.47858(14) 0.55617(12) -0.23978(10) 0.0433(4) Uani 1 1 d . . . . .
F9 F 0.40154(13) 0.72550(12) -0.21733(10) 0.0413(4) Uani 1 1 d . . . . .
F61 F 0.58718(13) 0.68125(14) -0.23467(11) 0.0499(4) Uani 1 1 d . . . . .
N10 N -0.01702(14) 0.29183(13) 0.10433(11) 0.0198(4) Uani 1 1 d . . . . .
N65 N 0.19822(14) 0.31586(13) 0.08292(11) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.4684(3) 0.2457(3) -0.2393(2) 0.0515(8) Uani 1 1 d . . . . .
H8A H 0.5474 0.2128 -0.2638 0.062 Uiso 1 1 calc R U . . .
H8B H 0.4685 0.3117 -0.2117 0.062 Uiso 1 1 calc R U . . .
C12 C 0.17630(18) 0.49872(16) 0.23834(14) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.2262 0.4393 0.2116 0.026 Uiso 1 1 calc R U . . .
C13 C 0.15854(17) 0.35211(16) 0.01654(13) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.17911(17) 0.02048(16) 0.27432(13) 0.0187(4) Uani 1 1 d . . . . .
C15 C -0.22931(19) 0.04975(18) 0.32743(15) 0.0263(5) Uani 1 1 d . . . . .
C16 C -0.0417(2) -0.07348(17) 0.21656(15) 0.0263(5) Uani 1 1 d . . . . .
H16 H 0.0215 -0.1156 0.1791 0.032 Uiso 1 1 calc R U . . .
C17 C 0.17868(17) 0.02020(16) 0.09669(13) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.07024(18) 0.48407(16) 0.29712(13) 0.0194(4) Uani 1 1 d . . . . .
C19 C -0.12396(18) 0.08536(17) 0.29587(14) 0.0224(4) Uani 1 1 d . . . . .
H19 H -0.1160 0.1523 0.3125 0.027 Uiso 1 1 calc R U . . .
C20 C -0.02966(18) 0.02571(16) 0.24060(14) 0.0207(4) Uani 1 1 d . . . . .
C21 C -0.12135(18) 0.37097(16) 0.37620(14) 0.0230(4) Uani 1 1 d . . . . .
C22 C 0.30376(17) 0.32841(17) 0.07328(15) 0.0239(4) Uani 1 1 d . . . . .
H22 H 0.3334 0.3001 0.1178 0.029 Uiso 1 1 calc R U . . .
C23 C 0.33952(18) 0.01615(18) 0.32373(15) 0.0256(5) Uani 1 1 d . . . . .
C24 C -0.00263(19) 0.57133(17) 0.33781(15) 0.0261(5) Uani 1 1 d . . . . .
H24 H -0.0751 0.5628 0.3791 0.031 Uiso 1 1 calc R U . . .
C25 C 0.05485(19) 0.19282(17) 0.43479(14) 0.0261(5) Uani 1 1 d . . . . .
H25 H -0.0067 0.1674 0.4256 0.031 Uiso 1 1 calc R U . . .
C26 C 0.37306(19) 0.38148(18) 0.00036(16) 0.0291(5) Uani 1 1 d . . . . .
H26 H 0.4470 0.3912 -0.0030 0.035 Uiso 1 1 calc R U . . .
C27 C 0.21198(18) 0.59822(17) 0.21721(14) 0.0226(4) Uani 1 1 d . . . . .
C28 C -0.12181(18) 0.27557(17) 0.11259(15) 0.0243(5) Uani 1 1 d . . . . .
H28 H -0.1657 0.2429 0.1656 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1978(2) 0.17346(19) 0.50247(15) 0.0337(6) Uani 1 1 d . . . . .
H29 H 0.2331 0.1346 0.5402 0.040 Uiso 1 1 calc R U . . .
C30 C 0.22421(19) 0.40291(17) -0.06038(15) 0.0270(5) Uani 1 1 d . . . . .
C31 C -0.16428(19) 0.37905(17) 0.46766(15) 0.0250(5) Uani 1 1 d . . . . .
H31 H -0.1139 0.3724 0.5000 0.030 Uiso 1 1 calc R U . . .
C32 C 0.28599(18) -0.03596(16) 0.07669(14) 0.0230(4) Uani 1 1 d . . . . .
H32 H 0.3209 -0.0465 0.1205 0.028 Uiso 1 1 calc R U . . .
C33 C 0.27588(17) 0.06130(17) 0.27234(14) 0.0222(4) Uani 1 1 d . . . . .
H33 H 0.2988 0.1209 0.2353 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3025(2) -0.07102(18) 0.37825(15) 0.0284(5) Uani 1 1 d . . . . .
H34 H 0.3452 -0.1034 0.4133 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0326(2) 0.67076(18) 0.31691(16) 0.0312(5) Uani 1 1 d . . . . .
H35 H -0.0162 0.7303 0.3445 0.037 Uiso 1 1 calc R U . . .
C36 C -0.3524(2) 0.40624(18) 0.46326(17) 0.0311(5) Uani 1 1 d . . . . .
H36 H -0.4315 0.4172 0.4929 0.037 Uiso 1 1 calc R U . . .
C37 C 0.20693(19) -0.11067(17) 0.38250(15) 0.0274(5) Uani 1 1 d . . . . .
H37 H 0.1831 -0.1690 0.4210 0.033 Uiso 1 1 calc R U . . .
C38 C -0.19650(19) 0.38198(18) 0.32943(16) 0.0286(5) Uani 1 1 d . . . . .
H38 H -0.1682 0.3770 0.2672 0.034 Uiso 1 1 calc R U . . .
C39 C -0.2389(2) -0.04829(19) 0.30192(15) 0.0300(5) Uani 1 1 d . . . . .
H39 H -0.3102 -0.0739 0.3220 0.036 Uiso 1 1 calc R U . . .
C40 C 0.34297(19) -0.07695(17) -0.00644(15) 0.0263(5) Uani 1 1 d . . . . .
C41 C 0.32799(19) 0.61244(19) 0.15300(16) 0.0305(5) Uani 1 1 d . . . . .
H41A H 0.3378 0.6872 0.1465 0.037 Uiso 1 1 calc R U . . .
H41B H 0.3852 0.5734 0.1752 0.037 Uiso 1 1 calc R U . . .
H41C H 0.3362 0.5860 0.0957 0.037 Uiso 1 1 calc R U . . .
C42 C -0.1461(2) -0.10899(19) 0.24783(16) 0.0298(5) Uani 1 1 d . . . . .
H42 H -0.1543 -0.1762 0.2320 0.036 Uiso 1 1 calc R U . . .
C43 C 0.04498(17) 0.33695(16) 0.02663(13) 0.0205(4) Uani 1 1 d . . . . .
C44 C -0.3119(2) 0.4001(2) 0.37276(17) 0.0339(5) Uani 1 1 d . . . . .
H44 H -0.3625 0.4082 0.3405 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0023(2) 0.36869(18) -0.04235(15) 0.0282(5) Uani 1 1 d . . . . .
C46 C 0.1840(2) 0.32213(18) 0.40624(15) 0.0271(5) Uani 1 1 d . . . . .
H46 H 0.2100 0.3856 0.3776 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0726(2) 0.4177(2) -0.12053(16) 0.0375(6) Uani 1 1 d . . . . .
H47 H 0.0447 0.4384 -0.1675 0.045 Uiso 1 1 calc R U . . .
C48 C -0.2807(2) 0.39682(17) 0.51236(15) 0.0267(5) Uani 1 1 d . . . . .
C49 C 0.14410(18) -0.06594(16) 0.33048(14) 0.0225(4) Uani 1 1 d . . . . .
H49 H 0.0778 -0.0939 0.3331 0.027 Uiso 1 1 calc R U . . .
C50 C 0.09288(18) 0.28656(16) 0.39302(13) 0.0217(4) Uani 1 1 d . . . . .
C51 C -0.1088(2) 0.3509(2) -0.02963(17) 0.0348(6) Uani 1 1 d . . . . .
H51 H -0.1409 0.3712 -0.0743 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1280(2) 0.03452(19) 0.03191(15) 0.0288(5) Uani 1 1 d . . . . .
H52 H 0.0560 0.0743 0.0438 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1376(2) 0.68391(17) 0.25652(16) 0.0274(5) Uani 1 1 d . . . . .
H53 H 0.1591 0.7526 0.2417 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3393(3) 0.3047(2) 0.4716(2) 0.0479(7) Uani 1 1 d . . . . .
H54A H 0.3663 0.2564 0.5119 0.058 Uiso 1 1 calc R U . . .
H54B H 0.3993 0.3073 0.4142 0.058 Uiso 1 1 calc R U . . .
H54C H 0.3180 0.3751 0.4958 0.058 Uiso 1 1 calc R U . . .
C55 C -0.1700(2) 0.30435(19) 0.04693(17) 0.0322(5) Uani 1 1 d . . . . .
H55 H -0.2449 0.2915 0.0559 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4436(2) 0.0603(2) 0.32128(18) 0.0351(6) Uani 1 1 d . . . . .
H56A H 0.4770 0.0187 0.3614 0.042 Uiso 1 1 calc R U . . .
H56B H 0.4980 0.0577 0.2612 0.042 Uiso 1 1 calc R U . . .
H56C H 0.4237 0.1333 0.3396 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3330(2) 0.41904(18) -0.06580(16) 0.0308(5) Uani 1 1 d . . . . .
H57 H 0.3787 0.4560 -0.1153 0.037 Uiso 1 1 calc R U . . .
C58 C 0.4602(2) -0.1345(2) -0.02812(19) 0.0407(6) Uani 1 1 d . . . . .
H58A H 0.4846 -0.1361 0.0232 0.049 Uiso 1 1 calc R U . . .
H58B H 0.4603 -0.2065 -0.0439 0.049 Uiso 1 1 calc R U . . .
H58C H 0.5120 -0.0983 -0.0778 0.049 Uiso 1 1 calc R U . . .
C59 C 0.2378(2) 0.26647(19) 0.46065(16) 0.0322(5) Uani 1 1 d . . . . .
C60 C -0.3246(2) 0.4047(2) 0.61051(16) 0.0362(6) Uani 1 1 d . . . . .
H60A H -0.2613 0.3960 0.6327 0.043 Uiso 1 1 calc R U . . .
H60B H -0.3682 0.4737 0.6263 0.043 Uiso 1 1 calc R U . . .
H60C H -0.3732 0.3495 0.6367 0.043 Uiso 1 1 calc R U . . .
C62 C -0.3288(2) 0.1165(2) 0.38670(18) 0.0386(6) Uani 1 1 d . . . . .
H62A H -0.3958 0.0797 0.4026 0.046 Uiso 1 1 calc R U . . .
H62B H -0.3140 0.1301 0.4402 0.046 Uiso 1 1 calc R U . . .
H62C H -0.3416 0.1833 0.3560 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2893(2) -0.06398(19) -0.06881(15) 0.0308(5) Uani 1 1 d . . . . .
H63 H 0.3261 -0.0931 -0.1252 0.037 Uiso 1 1 calc R U . . .
C64 C 0.1778(2) 0.4349(2) -0.12832(16) 0.0360(6) Uani 1 1 d . . . . .
H64 H 0.2220 0.4691 -0.1803 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1071(2) 0.13709(18) 0.48962(14) 0.0313(5) Uani 1 1 d . . . . .
H66 H 0.0808 0.0738 0.5185 0.038 Uiso 1 1 calc R U . . .
C67 C 0.1830(2) -0.0093(2) -0.04970(15) 0.0332(5) Uani 1 1 d . . . . .
H67 H 0.1470 -0.0016 -0.0928 0.040 Uiso 1 1 calc R U . . .
B68 B 0.4809(2) 0.6487(2) -0.20127(18) 0.0290(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N65 2.0619(17) . ?
Cu1 N10 2.1090(17) . ?
Cu1 P3 2.2489(7) . ?
Cu1 P2 2.2580(7) . ?
Cl5 C8 1.760(3) . ?
Cl11 C8 1.768(3) . ?
P2 C20 1.824(2) . ?
P2 C14 1.826(2) . ?
P2 C17 1.826(2) . ?
P3 C21 1.829(2) . ?
P3 C18 1.833(2) . ?
P3 C50 1.831(2) . ?
F6 B68 1.401(3) . ?
F7 B68 1.395(3) . ?
F9 B68 1.387(3) . ?
F61 B68 1.385(3) . ?
N10 C28 1.339(3) . ?
N10 C43 1.368(3) . ?
N65 C22 1.330(3) . ?
N65 C13 1.362(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 C27 1.396(3) . ?
C12 C18 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C30 1.408(3) . ?
C13 C43 1.438(3) . ?
C14 C33 1.395(3) . ?
C14 C49 1.400(3) . ?
C15 C19 1.390(3) . ?
C15 C39 1.391(3) . ?
C15 C62 1.500(3) . ?
C16 C42 1.379(3) . ?
C16 C20 1.406(3) . ?
C16 H16 0.9500 . ?
C17 C52 1.397(3) . ?
C17 C32 1.396(3) . ?
C18 C24 1.400(3) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C21 C31 1.397(3) . ?
C21 C38 1.397(3) . ?
C22 C26 1.401(3) . ?
C22 H22 0.9500 . ?
C23 C33 1.393(3) . ?
C23 C34 1.401(3) . ?
C23 C56 1.500(3) . ?
C24 C35 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C66 1.384(3) . ?
C25 C50 1.398(3) . ?
C25 H25 0.9500 . ?
C26 C57 1.366(4) . ?
C26 H26 0.9500 . ?
C27 C53 1.386(3) . ?
C27 C41 1.511(3) . ?
C28 C55 1.402(3) . ?
C28 H28 0.9500 . ?
C29 C59 1.398(4) . ?
C29 C66 1.388(4) . ?
C29 H29 0.9500 . ?
C30 C57 1.401(3) . ?
C30 C64 1.426(3) . ?
C31 C48 1.402(3) . ?
C31 H31 0.9500 . ?
C32 C40 1.396(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C37 1.362(3) . ?
C34 H34 0.9500 . ?
C35 C53 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C48 1.390(3) . ?
C36 C44 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C49 1.392(3) . ?
C37 H37 0.9500 . ?
C38 C44 1.388(3) . ?
C38 H38 0.9500 . ?
C39 C42 1.382(4) . ?
C39 H39 0.9500 . ?
C40 C63 1.390(3) . ?
C40 C58 1.507(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 C45 1.411(3) . ?
C44 H44 0.9500 . ?
C45 C51 1.406(3) . ?
C45 C47 1.432(3) . ?
C46 C59 1.392(3) . ?
C46 C50 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C64 1.350(4) . ?
C47 H47 0.9500 . ?
C48 C60 1.498(3) . ?
C49 H49 0.9500 . ?
C51 C55 1.360(4) . ?
C51 H51 0.9500 . ?
C52 C67 1.387(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.514(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C67 1.379(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?

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
N65 Cu1 N10 80.69(7) . . ?
N65 Cu1 P3 114.95(5) . . ?
N10 Cu1 P3 120.36(5) . . ?
N65 Cu1 P2 111.29(5) . . ?
N10 Cu1 P2 104.84(5) . . ?
P3 Cu1 P2 118.56(2) . . ?
C20 P2 C14 104.33(9) . . ?
C20 P2 C17 103.23(10) . . ?
C14 P2 C17 103.96(9) . . ?
C20 P2 Cu1 111.63(7) . . ?
C14 P2 Cu1 118.75(7) . . ?
C17 P2 Cu1 113.40(7) . . ?
C21 P3 C18 103.37(10) . . ?
C21 P3 C50 104.13(10) . . ?
C18 P3 C50 104.80(10) . . ?
C21 P3 Cu1 114.96(7) . . ?
C18 P3 Cu1 115.70(7) . . ?
C50 P3 Cu1 112.60(7) . . ?
C28 N10 C43 117.07(18) . . ?
C28 N10 Cu1 131.65(15) . . ?
C43 N10 Cu1 111.28(13) . . ?
C22 N65 C13 117.96(18) . . ?
C22 N65 Cu1 129.16(15) . . ?
C13 N65 Cu1 112.66(13) . . ?
Cl5 C8 Cl11 111.28(17) . . ?
Cl5 C8 H8A 109.4 . . ?
Cl11 C8 H8A 109.4 . . ?
Cl5 C8 H8B 109.4 . . ?
Cl11 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C27 C12 C18 121.97(19) . . ?
C27 C12 H12 119.0 . . ?
C18 C12 H12 119.0 . . ?
N65 C13 C30 122.61(19) . . ?
N65 C13 C43 117.77(18) . . ?
C30 C13 C43 119.62(19) . . ?
C33 C14 C49 119.29(19) . . ?
C33 C14 P2 118.23(16) . . ?
C49 C14 P2 122.48(16) . . ?
C19 C15 C39 118.0(2) . . ?
C19 C15 C62 120.2(2) . . ?
C39 C15 C62 121.8(2) . . ?
C42 C16 C20 119.4(2) . . ?
C42 C16 H16 120.3 . . ?
C20 C16 H16 120.3 . . ?
C52 C17 C32 118.84(19) . . ?
C52 C17 P2 117.93(16) . . ?
C32 C17 P2 123.15(16) . . ?
C12 C18 C24 119.13(19) . . ?
C12 C18 P3 117.87(15) . . ?
C24 C18 P3 122.92(17) . . ?
C15 C19 C20 121.9(2) . . ?
C15 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C16 C20 C19 118.8(2) . . ?
C16 C20 P2 123.38(17) . . ?
C19 C20 P2 117.78(16) . . ?
C31 C21 C38 118.9(2) . . ?
C31 C21 P3 123.21(17) . . ?
C38 C21 P3 117.90(16) . . ?
N65 C22 C26 122.9(2) . . ?
N65 C22 H22 118.6 . . ?
C26 C22 H22 118.6 . . ?
C33 C23 C34 117.8(2) . . ?
C33 C23 C56 120.9(2) . . ?
C34 C23 C56 121.2(2) . . ?
C18 C24 C35 119.1(2) . . ?
C18 C24 H24 120.5 . . ?
C35 C24 H24 120.5 . . ?
C66 C25 C50 119.8(2) . . ?
C66 C25 H25 120.1 . . ?
C50 C25 H25 120.1 . . ?
C57 C26 C22 119.2(2) . . ?
C57 C26 H26 120.4 . . ?
C22 C26 H26 120.4 . . ?
C12 C27 C53 118.0(2) . . ?
C12 C27 C41 121.1(2) . . ?
C53 C27 C41 120.9(2) . . ?
N10 C28 C55 123.3(2) . . ?
N10 C28 H28 118.4 . . ?
C55 C28 H28 118.4 . . ?
C59 C29 C66 120.9(2) . . ?
C59 C29 H29 119.6 . . ?
C66 C29 H29 119.6 . . ?
C13 C30 C57 117.5(2) . . ?
C13 C30 C64 119.1(2) . . ?
C57 C30 C64 123.4(2) . . ?
C21 C31 C48 120.9(2) . . ?
C21 C31 H31 119.5 . . ?
C48 C31 H31 119.5 . . ?
C40 C32 C17 121.2(2) . . ?
C40 C32 H32 119.4 . . ?
C17 C32 H32 119.4 . . ?
C23 C33 C14 121.2(2) . . ?
C23 C33 H33 119.4 . . ?
C14 C33 H33 119.4 . . ?
C37 C34 C23 121.9(2) . . ?
C37 C34 H34 119.0 . . ?
C23 C34 H34 119.0 . . ?
C53 C35 C24 120.8(2) . . ?
C53 C35 H35 119.6 . . ?
C24 C35 H35 119.6 . . ?
C48 C36 C44 121.9(2) . . ?
C48 C36 H36 119.1 . . ?
C44 C36 H36 119.1 . . ?
C34 C37 C49 120.1(2) . . ?
C34 C37 H37 119.9 . . ?
C49 C37 H37 119.9 . . ?
C44 C38 C21 120.8(2) . . ?
C44 C38 H38 119.6 . . ?
C21 C38 H38 119.6 . . ?
C42 C39 C15 121.0(2) . . ?
C42 C39 H39 119.5 . . ?
C15 C39 H39 119.5 . . ?
C63 C40 C32 118.7(2) . . ?
C63 C40 C58 120.6(2) . . ?
C32 C40 C58 120.7(2) . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 C16 120.9(2) . . ?
C39 C42 H42 119.5 . . ?
C16 C42 H42 119.5 . . ?
N10 C43 C45 123.1(2) . . ?
N10 C43 C13 117.30(18) . . ?
C45 C43 C13 119.64(19) . . ?
C36 C44 C38 119.2(2) . . ?
C36 C44 H44 120.4 . . ?
C38 C44 H44 120.4 . . ?
C51 C45 C43 117.4(2) . . ?
C51 C45 C47 123.5(2) . . ?
C43 C45 C47 119.1(2) . . ?
C59 C46 C50 121.3(2) . . ?
C59 C46 H46 119.4 . . ?
C50 C46 H46 119.4 . . ?
C64 C47 C45 120.9(2) . . ?
C64 C47 H47 119.6 . . ?
C45 C47 H47 119.6 . . ?
C36 C48 C31 118.2(2) . . ?
C36 C48 C60 121.8(2) . . ?
C31 C48 C60 119.9(2) . . ?
C37 C49 C14 119.7(2) . . ?
C37 C49 H49 120.2 . . ?
C14 C49 H49 120.2 . . ?
C46 C50 C25 119.5(2) . . ?
C46 C50 P3 122.20(16) . . ?
C25 C50 P3 118.00(17) . . ?
C55 C51 C45 119.7(2) . . ?
C55 C51 H51 120.1 . . ?
C45 C51 H51 120.1 . . ?
C17 C52 C67 119.9(2) . . ?
C17 C52 H52 120.0 . . ?
C67 C52 H52 120.0 . . ?
C27 C53 C35 120.9(2) . . ?
C27 C53 H53 119.6 . . ?
C35 C53 H53 119.6 . . ?
C59 C54 H54A 109.5 . . ?
C59 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C59 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C28 119.5(2) . . ?
C51 C55 H55 120.3 . . ?
C28 C55 H55 120.3 . . ?
C23 C56 H56A 109.5 . . ?
C23 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C23 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26 C57 C30 119.8(2) . . ?
C26 C57 H57 120.1 . . ?
C30 C57 H57 120.1 . . ?
C40 C58 H58A 109.5 . . ?
C40 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C40 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C59 C29 118.3(2) . . ?
C46 C59 C54 120.4(2) . . ?
C29 C59 C54 121.3(2) . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C15 C62 H62A 109.5 . . ?
C15 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C15 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C67 C63 C40 120.7(2) . . ?
C67 C63 H63 119.7 . . ?
C40 C63 H63 119.7 . . ?
C47 C64 C30 121.5(2) . . ?
C47 C64 H64 119.2 . . ?
C30 C64 H64 119.2 . . ?
C25 C66 C29 120.2(2) . . ?
C25 C66 H66 119.9 . . ?
C29 C66 H66 119.9 . . ?
C63 C67 C52 120.6(2) . . ?
C63 C67 H67 119.7 . . ?
C52 C67 H67 119.7 . . ?
F7 B68 F9 108.9(2) . . ?
F7 B68 F61 110.7(2) . . ?
F9 B68 F61 110.4(2) . . ?
F7 B68 F6 108.6(2) . . ?
F9 B68 F6 109.5(2) . . ?
F61 B68 F6 108.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 N65 C13 C30 -0.8(3) . . . . ?
Cu1 N65 C13 C30 174.31(16) . . . . ?
C22 N65 C13 C43 179.07(18) . . . . ?
Cu1 N65 C13 C43 -5.8(2) . . . . ?
C20 P2 C14 C33 -168.44(16) . . . . ?
C17 P2 C14 C33 83.70(17) . . . . ?
Cu1 P2 C14 C33 -43.40(18) . . . . ?
C20 P2 C14 C49 12.14(19) . . . . ?
C17 P2 C14 C49 -95.73(18) . . . . ?
Cu1 P2 C14 C49 137.18(15) . . . . ?
C20 P2 C17 C52 58.54(19) . . . . ?
C14 P2 C17 C52 167.23(17) . . . . ?
Cu1 P2 C17 C52 -62.42(19) . . . . ?
C20 P2 C17 C32 -124.59(18) . . . . ?
C14 P2 C17 C32 -15.9(2) . . . . ?
Cu1 P2 C17 C32 114.46(17) . . . . ?
C27 C12 C18 C24 -1.2(3) . . . . ?
C27 C12 C18 P3 175.73(16) . . . . ?
C21 P3 C18 C12 -168.99(16) . . . . ?
C50 P3 C18 C12 82.21(17) . . . . ?
Cu1 P3 C18 C12 -42.43(18) . . . . ?
C21 P3 C18 C24 7.8(2) . . . . ?
C50 P3 C18 C24 -101.00(19) . . . . ?
Cu1 P3 C18 C24 134.37(16) . . . . ?
C39 C15 C19 C20 -0.3(3) . . . . ?
C62 C15 C19 C20 -179.9(2) . . . . ?
C42 C16 C20 C19 0.2(3) . . . . ?
C42 C16 C20 P2 -179.02(16) . . . . ?
C15 C19 C20 C16 -0.3(3) . . . . ?
C15 C19 C20 P2 179.01(16) . . . . ?
C14 P2 C20 C16 -81.25(19) . . . . ?
C17 P2 C20 C16 27.16(19) . . . . ?
Cu1 P2 C20 C16 149.30(15) . . . . ?
C14 P2 C20 C19 99.47(17) . . . . ?
C17 P2 C20 C19 -152.12(16) . . . . ?
Cu1 P2 C20 C19 -29.97(18) . . . . ?
C18 P3 C21 C31 -84.1(2) . . . . ?
C50 P3 C21 C31 25.2(2) . . . . ?
Cu1 P3 C21 C31 148.89(16) . . . . ?
C18 P3 C21 C38 93.87(18) . . . . ?
C50 P3 C21 C38 -156.83(18) . . . . ?
Cu1 P3 C21 C38 -33.16(19) . . . . ?
C13 N65 C22 C26 3.3(3) . . . . ?
Cu1 N65 C22 C26 -170.95(16) . . . . ?
C12 C18 C24 C35 1.2(3) . . . . ?
P3 C18 C24 C35 -175.57(17) . . . . ?
N65 C22 C26 C57 -2.5(3) . . . . ?
C18 C12 C27 C53 -0.4(3) . . . . ?
C18 C12 C27 C41 180.0(2) . . . . ?
C43 N10 C28 C55 -1.3(3) . . . . ?
Cu1 N10 C28 C55 179.31(16) . . . . ?
N65 C13 C30 C57 -2.3(3) . . . . ?
C43 C13 C30 C57 177.85(19) . . . . ?
N65 C13 C30 C64 177.6(2) . . . . ?
C43 C13 C30 C64 -2.3(3) . . . . ?
C38 C21 C31 C48 0.6(3) . . . . ?
P3 C21 C31 C48 178.58(16) . . . . ?
C52 C17 C32 C40 0.4(3) . . . . ?
P2 C17 C32 C40 -176.44(17) . . . . ?
C34 C23 C33 C14 -0.7(3) . . . . ?
C56 C23 C33 C14 179.9(2) . . . . ?
C49 C14 C33 C23 1.4(3) . . . . ?
P2 C14 C33 C23 -177.99(16) . . . . ?
C33 C23 C34 C37 -0.7(3) . . . . ?
C56 C23 C34 C37 178.6(2) . . . . ?
C18 C24 C35 C53 0.4(4) . . . . ?
C23 C34 C37 C49 1.3(3) . . . . ?
C31 C21 C38 C44 -0.3(3) . . . . ?
P3 C21 C38 C44 -178.38(19) . . . . ?
C19 C15 C39 C42 0.9(3) . . . . ?
C62 C15 C39 C42 -179.5(2) . . . . ?
C17 C32 C40 C63 -2.2(3) . . . . ?
C17 C32 C40 C58 178.1(2) . . . . ?
C15 C39 C42 C16 -0.9(3) . . . . ?
C20 C16 C42 C39 0.4(3) . . . . ?
C28 N10 C43 C45 1.7(3) . . . . ?
Cu1 N10 C43 C45 -178.81(17) . . . . ?
C28 N10 C43 C13 -178.44(18) . . . . ?
Cu1 N10 C43 C13 1.0(2) . . . . ?
N65 C13 C43 N10 3.2(3) . . . . ?
C30 C13 C43 N10 -176.89(18) . . . . ?
N65 C13 C43 C45 -176.93(19) . . . . ?
C30 C13 C43 C45 3.0(3) . . . . ?
C48 C36 C44 C38 1.3(4) . . . . ?
C21 C38 C44 C36 -0.6(4) . . . . ?
N10 C43 C45 C51 -1.0(3) . . . . ?
C13 C43 C45 C51 179.2(2) . . . . ?
N10 C43 C45 C47 178.4(2) . . . . ?
C13 C43 C45 C47 -1.4(3) . . . . ?
C51 C45 C47 C64 178.5(2) . . . . ?
C43 C45 C47 C64 -0.8(4) . . . . ?
C44 C36 C48 C31 -1.0(4) . . . . ?
C44 C36 C48 C60 179.3(2) . . . . ?
C21 C31 C48 C36 0.0(3) . . . . ?
C21 C31 C48 C60 179.7(2) . . . . ?
C34 C37 C49 C14 -0.5(3) . . . . ?
C33 C14 C49 C37 -0.9(3) . . . . ?
P2 C14 C49 C37 178.56(16) . . . . ?
C59 C46 C50 C25 -0.3(3) . . . . ?
C59 C46 C50 P3 -173.76(18) . . . . ?
C66 C25 C50 C46 0.8(3) . . . . ?
C66 C25 C50 P3 174.52(16) . . . . ?
C21 P3 C50 C46 -129.83(18) . . . . ?
C18 P3 C50 C46 -21.6(2) . . . . ?
Cu1 P3 C50 C46 104.99(17) . . . . ?
C21 P3 C50 C25 56.66(18) . . . . ?
C18 P3 C50 C25 164.90(16) . . . . ?
Cu1 P3 C50 C25 -68.53(17) . . . . ?
C43 C45 C51 C55 -0.2(4) . . . . ?
C47 C45 C51 C55 -179.6(2) . . . . ?
C32 C17 C52 C67 1.8(3) . . . . ?
P2 C17 C52 C67 178.84(19) . . . . ?
C12 C27 C53 C35 2.0(3) . . . . ?
C41 C27 C53 C35 -178.4(2) . . . . ?
C24 C35 C53 C27 -2.0(4) . . . . ?
C45 C51 C55 C28 0.5(4) . . . . ?
N10 C28 C55 C51 0.2(4) . . . . ?
C22 C26 C57 C30 -0.8(3) . . . . ?
C13 C30 C57 C26 3.0(3) . . . . ?
C64 C30 C57 C26 -176.9(2) . . . . ?
C50 C46 C59 C29 -0.3(3) . . . . ?
C50 C46 C59 C54 177.9(2) . . . . ?
C66 C29 C59 C46 0.4(3) . . . . ?
C66 C29 C59 C54 -177.7(2) . . . . ?
C32 C40 C63 C67 1.7(3) . . . . ?
C58 C40 C63 C67 -178.5(2) . . . . ?
C45 C47 C64 C30 1.5(4) . . . . ?
C13 C30 C64 C47 0.1(4) . . . . ?
C57 C30 C64 C47 179.9(2) . . . . ?
C50 C25 C66 C29 -0.7(3) . . . . ?
C59 C29 C66 C25 0.1(3) . . . . ?
C40 C63 C67 C52 0.5(4) . . . . ?
C17 C52 C67 C63 -2.3(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        '[Cu(phen)(P(m-tol)3)2]BF4'
####################################################################### 
# 
# 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_20160517CuphencyjohnphosBF4
_database_code_depnum_ccdc_archive 'CCDC 1563544'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H39 B Cu F4 N2 P'
_chemical_formula_moiety         'C36 H39 B Cu F4 N2 P'
_chemical_formula_weight         681.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.3902(10)
_cell_length_b                   22.6124(11)
_cell_length_c                   13.9326(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.351(3)
_cell_angle_gamma                90.0000
_cell_volume                     3171.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8251
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.00
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.853

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            29193
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7037
_reflns_number_gt                6687
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0754
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7037
_refine_ls_number_parameters     406
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0332P)²+2.1627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.95662(2) 0.06981(2) 0.75835(2) 0.01710(6) Uani 1 1 d . . . . .
P2 P 0.98596(4) 0.14118(2) 0.66141(3) 0.01376(8) Uani 1 1 d . . . . .
F3 F 0.50741(11) 0.16475(5) 1.04469(8) 0.0343(2) Uani 1 1 d . . . . .
F4 F 0.45978(11) 0.09424(4) 0.92602(8) 0.0324(2) Uani 1 1 d . . . . .
F5 F 0.33789(11) 0.17805(5) 0.90814(9) 0.0389(3) Uani 1 1 d . . . . .
F6 F 0.55101(13) 0.18104(6) 0.89557(10) 0.0517(3) Uani 1 1 d . . . . .
N7 N 1.08242(13) 0.01194(6) 0.84961(9) 0.0181(3) Uani 1 1 d . . . . .
N8 N 0.81973(12) 0.02914(5) 0.81788(9) 0.0162(2) Uani 1 1 d . . . . .
C9 C 1.16357(14) 0.15184(6) 0.66544(11) 0.0158(3) Uani 1 1 d . . . . .
H9 H 1.2091 0.1582 0.7368 0.019 Uiso 1 1 calc R U . . .
C10 C 1.07055(16) -0.08086(7) 0.93527(11) 0.0207(3) Uani 1 1 d . . . . .
C11 C 0.81196(15) 0.02916(7) 0.55314(11) 0.0175(3) Uani 1 1 d . . . . .
C12 C 1.00790(16) 0.22372(7) 0.80833(12) 0.0213(3) Uani 1 1 d . . . . .
H12A H 1.0090 0.1871 0.8475 0.026 Uiso 1 1 calc R U . . .
H12B H 1.1009 0.2334 0.8084 0.026 Uiso 1 1 calc R U . . .
C13 C 0.74487(16) 0.08324(7) 0.39504(12) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.6924 0.0496 0.3702 0.027 Uiso 1 1 calc R U . . .
C14 C 0.92523(16) -0.00394(7) 0.59673(11) 0.0184(3) Uani 1 1 d . . . . .
H14 H 1.0104 0.0101 0.5939 0.022 Uiso 1 1 calc R U . . .
C15 C 0.65443(16) -0.05301(7) 0.87960(12) 0.0231(3) Uani 1 1 d . . . . .
H15 H 0.5973 -0.0808 0.8993 0.028 Uiso 1 1 calc R U . . .
C16 C 1.22417(15) 0.09513(7) 0.63469(11) 0.0175(3) Uani 1 1 d . . . . .
H16A H 1.2010 0.0611 0.6718 0.021 Uiso 1 1 calc R U . . .
H16B H 1.1866 0.0878 0.5632 0.021 Uiso 1 1 calc R U . . .
C17 C 1.28013(17) -0.04334(8) 0.91948(12) 0.0266(4) Uani 1 1 d . . . . .
H17 H 1.3740 -0.0462 0.9318 0.032 Uiso 1 1 calc R U . . .
C18 C 0.92858(14) 0.21233(6) 0.70110(11) 0.0163(3) Uani 1 1 d . . . . .
H18 H 0.9456 0.2448 0.6572 0.020 Uiso 1 1 calc R U . . .
C19 C 0.77887(15) 0.20757(7) 0.69323(13) 0.0221(3) Uani 1 1 d . . . . .
H19A H 0.7306 0.2068 0.6224 0.027 Uiso 1 1 calc R U . . .
H19B H 0.7607 0.1699 0.7235 0.027 Uiso 1 1 calc R U . . .
C20 C 0.89316(15) 0.18223(7) 0.46692(11) 0.0196(3) Uani 1 1 d . . . . .
H20 H 0.9426 0.2168 0.4914 0.023 Uiso 1 1 calc R U . . .
C21 C 0.80379(17) 0.26387(7) 0.85183(13) 0.0250(3) Uani 1 1 d . . . . .
H21A H 0.7930 0.2271 0.8877 0.030 Uiso 1 1 calc R U . . .
H21B H 0.7684 0.2972 0.8836 0.030 Uiso 1 1 calc R U . . .
C22 C 1.37537(15) 0.10044(7) 0.65550(12) 0.0204(3) Uani 1 1 d . . . . .
H22A H 1.4135 0.1041 0.7278 0.024 Uiso 1 1 calc R U . . .
H22B H 1.4119 0.0642 0.6325 0.024 Uiso 1 1 calc R U . . .
C23 C 0.60405(16) -0.00236(7) 0.83059(12) 0.0229(3) Uani 1 1 d . . . . .
H23 H 0.5114 0.0055 0.8166 0.027 Uiso 1 1 calc R U . . .
C24 C 0.81951(15) 0.08342(7) 0.49395(11) 0.0172(3) Uani 1 1 d . . . . .
C25 C 0.98787(18) -0.12326(7) 0.96780(12) 0.0248(3) Uani 1 1 d . . . . .
H25 H 1.0270 -0.1579 1.0013 0.030 Uiso 1 1 calc R U . . .
C26 C 0.95042(17) 0.27411(8) 0.85809(13) 0.0266(4) Uani 1 1 d . . . . .
H26A H 0.9998 0.2770 0.9285 0.032 Uiso 1 1 calc R U . . .
H26B H 0.9613 0.3120 0.8253 0.032 Uiso 1 1 calc R U . . .
C27 C 0.68795(17) 0.00780(7) 0.55958(12) 0.0237(3) Uani 1 1 d . . . . .
H27 H 0.6099 0.0296 0.5304 0.028 Uiso 1 1 calc R U . . .
C28 C 0.91439(18) -0.05730(7) 0.64420(12) 0.0243(3) Uani 1 1 d . . . . .
H28 H 0.9917 -0.0799 0.6723 0.029 Uiso 1 1 calc R U . . .
C29 C 1.20927(17) -0.08689(8) 0.95166(12) 0.0256(4) Uani 1 1 d . . . . .
H29 H 1.2532 -0.1208 0.9847 0.031 Uiso 1 1 calc R U . . .
C30 C 1.01194(15) -0.02996(7) 0.88474(11) 0.0167(3) Uani 1 1 d . . . . .
C31 C 0.68940(15) 0.03778(7) 0.80122(11) 0.0195(3) Uani 1 1 d . . . . .
H31 H 0.6526 0.0728 0.7678 0.023 Uiso 1 1 calc R U . . .
C32 C 0.74578(17) 0.13097(8) 0.33263(12) 0.0257(4) Uani 1 1 d . . . . .
H32 H 0.6957 0.1296 0.2656 0.031 Uiso 1 1 calc R U . . .
C33 C 0.87105(15) -0.02088(6) 0.86763(10) 0.0158(3) Uani 1 1 d . . . . .
C34 C 0.72641(16) 0.25872(7) 0.74427(13) 0.0251(3) Uani 1 1 d . . . . .
H34A H 0.7343 0.2961 0.7092 0.030 Uiso 1 1 calc R U . . .
H34B H 0.6312 0.2522 0.7411 0.030 Uiso 1 1 calc R U . . .
C35 C 1.20155(15) 0.20513(7) 0.60978(13) 0.0216(3) Uani 1 1 d . . . . .
H35A H 1.1641 0.2001 0.5377 0.026 Uiso 1 1 calc R U . . .
H35B H 1.1639 0.2417 0.6308 0.026 Uiso 1 1 calc R U . . .
C36 C 1.41562(16) 0.15408(7) 0.60317(13) 0.0236(3) Uani 1 1 d . . . . .
H36A H 1.3866 0.1483 0.5306 0.028 Uiso 1 1 calc R U . . .
H36B H 1.5136 0.1580 0.6216 0.028 Uiso 1 1 calc R U . . .
C37 C 0.82037(17) 0.18059(7) 0.36894(12) 0.0237(3) Uani 1 1 d . . . . .
H37 H 0.8217 0.2135 0.3267 0.028 Uiso 1 1 calc R U . . .
C38 C 0.79260(16) -0.06337(7) 0.90040(11) 0.0189(3) Uani 1 1 d . . . . .
C39 C 1.21341(16) 0.00546(8) 0.86837(12) 0.0234(3) Uani 1 1 d . . . . .
H39 H 1.2639 0.0352 0.8462 0.028 Uiso 1 1 calc R U . . .
C40 C 0.89540(14) 0.13395(6) 0.53077(11) 0.0160(3) Uani 1 1 d . . . . .
C41 C 1.35306(16) 0.21058(7) 0.63155(14) 0.0256(4) Uani 1 1 d . . . . .
H41A H 1.3764 0.2443 0.5939 0.031 Uiso 1 1 calc R U . . .
H41B H 1.3895 0.2186 0.7030 0.031 Uiso 1 1 calc R U . . .
C42 C 0.85530(18) -0.11494(7) 0.95180(12) 0.0245(3) Uani 1 1 d . . . . .
H42 H 0.8030 -0.1435 0.9748 0.029 Uiso 1 1 calc R U . . .
C43 C 0.7906(2) -0.07738(7) 0.65036(13) 0.0294(4) Uani 1 1 d . . . . .
H43 H 0.7832 -0.1134 0.6836 0.035 Uiso 1 1 calc R U . . .
C44 C 0.67798(19) -0.04496(8) 0.60820(13) 0.0286(4) Uani 1 1 d . . . . .
H44 H 0.5933 -0.0589 0.6125 0.034 Uiso 1 1 calc R U . . .
B45 B 0.46434(18) 0.15501(8) 0.94292(14) 0.0216(4) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N8 2.0351(13) . ?
Cu1 N7 2.0528(13) . ?
Cu1 P2 2.1739(4) . ?
P2 C40 1.8374(15) . ?
P2 C18 1.8474(15) . ?
P2 C9 1.8481(15) . ?
F3 B45 1.395(2) . ?
F4 B45 1.393(2) . ?
F5 B45 1.384(2) . ?
F6 B45 1.374(2) . ?
N7 C39 1.329(2) . ?
N7 C30 1.360(2) . ?
N8 C31 1.330(2) . ?
N8 C33 1.3643(19) . ?
C9 C16 1.536(2) . ?
C9 C35 1.536(2) . ?
C9 H9 1.0000 . ?
C10 C30 1.407(2) . ?
C10 C29 1.409(2) . ?
C10 C25 1.434(2) . ?
C11 C27 1.399(2) . ?
C11 C14 1.400(2) . ?
C11 C24 1.491(2) . ?
C12 C26 1.530(2) . ?
C12 C18 1.538(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C32 1.387(2) . ?
C13 C24 1.404(2) . ?
C13 H13 0.9500 . ?
C14 C28 1.394(2) . ?
C14 H14 0.9500 . ?
C15 C23 1.369(2) . ?
C15 C38 1.412(2) . ?
C15 H15 0.9500 . ?
C16 C22 1.530(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C29 1.370(3) . ?
C17 C39 1.400(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.536(2) . ?
C18 H18 1.0000 . ?
C19 C34 1.527(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C37 1.388(2) . ?
C20 C40 1.405(2) . ?
C20 H20 0.9500 . ?
C21 C34 1.519(2) . ?
C21 C26 1.522(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C36 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C31 1.399(2) . ?
C23 H23 0.9500 . ?
C24 C40 1.411(2) . ?
C25 C42 1.353(2) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C44 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C43 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C33 1.438(2) . ?
C31 H31 0.9500 . ?
C32 C37 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C38 1.407(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C41 1.533(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C41 1.529(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C38 C42 1.437(2) . ?
C39 H39 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 0.9500 . ?
C43 C44 1.383(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

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
N8 Cu1 N7 82.04(5) . . ?
N8 Cu1 P2 143.95(4) . . ?
N7 Cu1 P2 133.81(4) . . ?
C40 P2 C18 104.48(7) . . ?
C40 P2 C9 107.70(7) . . ?
C18 P2 C9 105.74(7) . . ?
C40 P2 Cu1 115.67(5) . . ?
C18 P2 Cu1 110.80(5) . . ?
C9 P2 Cu1 111.76(5) . . ?
C39 N7 C30 117.96(13) . . ?
C39 N7 Cu1 130.99(11) . . ?
C30 N7 Cu1 110.48(10) . . ?
C31 N8 C33 117.59(13) . . ?
C31 N8 Cu1 130.28(10) . . ?
C33 N8 Cu1 110.92(10) . . ?
C16 C9 C35 109.86(12) . . ?
C16 C9 P2 110.98(10) . . ?
C35 C9 P2 117.80(10) . . ?
C16 C9 H9 105.8 . . ?
C35 C9 H9 105.8 . . ?
P2 C9 H9 105.8 . . ?
C30 C10 C29 117.31(15) . . ?
C30 C10 C25 119.10(15) . . ?
C29 C10 C25 123.58(15) . . ?
C27 C11 C14 118.43(15) . . ?
C27 C11 C24 119.66(14) . . ?
C14 C11 C24 121.73(14) . . ?
C26 C12 C18 112.91(13) . . ?
C26 C12 H12A 109.0 . . ?
C18 C12 H12A 109.0 . . ?
C26 C12 H12B 109.0 . . ?
C18 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C32 C13 C24 121.68(15) . . ?
C32 C13 H13 119.2 . . ?
C24 C13 H13 119.2 . . ?
C28 C14 C11 120.70(15) . . ?
C28 C14 H14 119.7 . . ?
C11 C14 H14 119.7 . . ?
C23 C15 C38 118.99(15) . . ?
C23 C15 H15 120.5 . . ?
C38 C15 H15 120.5 . . ?
C22 C16 C9 110.75(12) . . ?
C22 C16 H16A 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C22 C16 H16B 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C29 C17 C39 119.63(15) . . ?
C29 C17 H17 120.2 . . ?
C39 C17 H17 120.2 . . ?
C19 C18 C12 111.74(13) . . ?
C19 C18 P2 108.30(10) . . ?
C12 C18 P2 107.55(10) . . ?
C19 C18 H18 109.7 . . ?
C12 C18 H18 109.7 . . ?
P2 C18 H18 109.7 . . ?
C34 C19 C18 112.69(13) . . ?
C34 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C34 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C37 C20 C40 121.45(15) . . ?
C37 C20 H20 119.3 . . ?
C40 C20 H20 119.3 . . ?
C34 C21 C26 110.23(14) . . ?
C34 C21 H21A 109.6 . . ?
C26 C21 H21A 109.6 . . ?
C34 C21 H21B 109.6 . . ?
C26 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C36 C22 C16 111.22(13) . . ?
C36 C22 H22A 109.4 . . ?
C16 C22 H22A 109.4 . . ?
C36 C22 H22B 109.4 . . ?
C16 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C15 C23 C31 119.79(15) . . ?
C15 C23 H23 120.1 . . ?
C31 C23 H23 120.1 . . ?
C13 C24 C40 118.84(14) . . ?
C13 C24 C11 116.65(14) . . ?
C40 C24 C11 124.51(13) . . ?
C42 C25 C10 121.36(15) . . ?
C42 C25 H25 119.3 . . ?
C10 C25 H25 119.3 . . ?
C21 C26 C12 110.99(13) . . ?
C21 C26 H26A 109.4 . . ?
C12 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C12 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C44 C27 C11 120.60(16) . . ?
C44 C27 H27 119.7 . . ?
C11 C27 H27 119.7 . . ?
C43 C28 C14 119.88(16) . . ?
C43 C28 H28 120.1 . . ?
C14 C28 H28 120.1 . . ?
C17 C29 C10 119.25(15) . . ?
C17 C29 H29 120.4 . . ?
C10 C29 H29 120.4 . . ?
N7 C30 C10 123.03(14) . . ?
N7 C30 C33 117.23(13) . . ?
C10 C30 C33 119.74(14) . . ?
N8 C31 C23 123.04(14) . . ?
N8 C31 H31 118.5 . . ?
C23 C31 H31 118.5 . . ?
C37 C32 C13 119.40(15) . . ?
C37 C32 H32 120.3 . . ?
C13 C32 H32 120.3 . . ?
N8 C33 C38 123.09(14) . . ?
N8 C33 C30 117.13(13) . . ?
C38 C33 C30 119.77(13) . . ?
C21 C34 C19 110.77(13) . . ?
C21 C34 H34A 109.5 . . ?
C19 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
C19 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C41 C35 C9 110.05(13) . . ?
C41 C35 H35A 109.7 . . ?
C9 C35 H35A 109.6 . . ?
C41 C35 H35B 109.6 . . ?
C9 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C22 C36 C41 110.86(13) . . ?
C22 C36 H36A 109.5 . . ?
C41 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
C41 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C32 C37 C20 119.98(15) . . ?
C32 C37 H37 120.0 . . ?
C20 C37 H37 120.0 . . ?
C33 C38 C15 117.48(14) . . ?
C33 C38 C42 119.22(14) . . ?
C15 C38 C42 123.30(15) . . ?
N7 C39 C17 122.74(16) . . ?
N7 C39 H39 118.6 . . ?
C17 C39 H39 118.6 . . ?
C20 C40 C24 118.63(14) . . ?
C20 C40 P2 118.82(11) . . ?
C24 C40 P2 122.36(11) . . ?
C36 C41 C35 111.30(13) . . ?
C36 C41 H41A 109.4 . . ?
C35 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C35 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C25 C42 C38 120.81(15) . . ?
C25 C42 H42 119.6 . . ?
C38 C42 H42 119.6 . . ?
C44 C43 C28 120.04(16) . . ?
C44 C43 H43 120.0 . . ?
C28 C43 H43 120.0 . . ?
C43 C44 C27 120.35(16) . . ?
C43 C44 H44 119.8 . . ?
C27 C44 H44 119.8 . . ?
F6 B45 F5 110.42(15) . . ?
F6 B45 F4 109.91(15) . . ?
F5 B45 F4 108.81(14) . . ?
F6 B45 F3 109.71(14) . . ?
F5 B45 F3 109.50(15) . . ?
F4 B45 F3 108.46(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 P2 C9 C16 -69.27(11) . . . . ?
C18 P2 C9 C16 179.47(10) . . . . ?
Cu1 P2 C9 C16 58.82(11) . . . . ?
C40 P2 C9 C35 58.57(13) . . . . ?
C18 P2 C9 C35 -52.70(13) . . . . ?
Cu1 P2 C9 C35 -173.34(10) . . . . ?
C27 C11 C14 C28 0.9(2) . . . . ?
C24 C11 C14 C28 -174.24(14) . . . . ?
C35 C9 C16 C22 57.97(16) . . . . ?
P2 C9 C16 C22 -170.00(10) . . . . ?
C26 C12 C18 C19 -48.95(18) . . . . ?
C26 C12 C18 P2 -167.67(11) . . . . ?
C40 P2 C18 C19 63.06(12) . . . . ?
C9 P2 C18 C19 176.58(10) . . . . ?
Cu1 P2 C18 C19 -62.15(11) . . . . ?
C40 P2 C18 C12 -176.02(10) . . . . ?
C9 P2 C18 C12 -62.50(11) . . . . ?
Cu1 P2 C18 C12 58.76(11) . . . . ?
C12 C18 C19 C34 49.67(18) . . . . ?
P2 C18 C19 C34 167.94(11) . . . . ?
C9 C16 C22 C36 -56.68(17) . . . . ?
C38 C15 C23 C31 0.6(2) . . . . ?
C32 C13 C24 C40 1.1(2) . . . . ?
C32 C13 C24 C11 -179.09(15) . . . . ?
C27 C11 C24 C13 -54.3(2) . . . . ?
C14 C11 C24 C13 120.77(16) . . . . ?
C27 C11 C24 C40 125.55(16) . . . . ?
C14 C11 C24 C40 -59.4(2) . . . . ?
C30 C10 C25 C42 -0.7(2) . . . . ?
C29 C10 C25 C42 178.80(16) . . . . ?
C34 C21 C26 C12 -58.54(18) . . . . ?
C18 C12 C26 C21 53.76(19) . . . . ?
C14 C11 C27 C44 0.1(2) . . . . ?
C24 C11 C27 C44 175.28(14) . . . . ?
C11 C14 C28 C43 -1.4(2) . . . . ?
C39 C17 C29 C10 -1.9(3) . . . . ?
C30 C10 C29 C17 0.9(2) . . . . ?
C25 C10 C29 C17 -178.65(16) . . . . ?
C39 N7 C30 C10 -3.3(2) . . . . ?
Cu1 N7 C30 C10 169.05(12) . . . . ?
C39 N7 C30 C33 177.27(14) . . . . ?
Cu1 N7 C30 C33 -10.41(16) . . . . ?
C29 C10 C30 N7 1.8(2) . . . . ?
C25 C10 C30 N7 -178.69(14) . . . . ?
C29 C10 C30 C33 -178.78(14) . . . . ?
C25 C10 C30 C33 0.8(2) . . . . ?
C33 N8 C31 C23 -1.2(2) . . . . ?
Cu1 N8 C31 C23 164.93(12) . . . . ?
C15 C23 C31 N8 0.5(2) . . . . ?
C24 C13 C32 C37 -1.1(3) . . . . ?
C31 N8 C33 C38 0.8(2) . . . . ?
Cu1 N8 C33 C38 -167.96(12) . . . . ?
C31 N8 C33 C30 179.65(13) . . . . ?
Cu1 N8 C33 C30 10.90(16) . . . . ?
N7 C30 C33 N8 -0.2(2) . . . . ?
C10 C30 C33 N8 -179.73(13) . . . . ?
N7 C30 C33 C38 178.65(13) . . . . ?
C10 C30 C33 C38 -0.8(2) . . . . ?
C26 C21 C34 C19 59.27(18) . . . . ?
C18 C19 C34 C21 -55.26(19) . . . . ?
C16 C9 C35 C41 -58.15(17) . . . . ?
P2 C9 C35 C41 173.48(11) . . . . ?
C16 C22 C36 C41 55.24(18) . . . . ?
C13 C32 C37 C20 0.0(3) . . . . ?
C40 C20 C37 C32 1.2(2) . . . . ?
N8 C33 C38 C15 0.3(2) . . . . ?
C30 C33 C38 C15 -178.49(14) . . . . ?
N8 C33 C38 C42 179.65(14) . . . . ?
C30 C33 C38 C42 0.8(2) . . . . ?
C23 C15 C38 C33 -1.0(2) . . . . ?
C23 C15 C38 C42 179.68(16) . . . . ?
C30 N7 C39 C17 2.2(2) . . . . ?
Cu1 N7 C39 C17 -168.28(12) . . . . ?
C29 C17 C39 N7 0.4(3) . . . . ?
C37 C20 C40 C24 -1.2(2) . . . . ?
C37 C20 C40 P2 -176.35(12) . . . . ?
C13 C24 C40 C20 0.1(2) . . . . ?
C11 C24 C40 C20 -179.75(14) . . . . ?
C13 C24 C40 P2 175.04(12) . . . . ?
C11 C24 C40 P2 -4.8(2) . . . . ?
C18 P2 C40 C20 48.36(14) . . . . ?
C9 P2 C40 C20 -63.76(13) . . . . ?
Cu1 P2 C40 C20 170.43(10) . . . . ?
C18 P2 C40 C24 -126.60(13) . . . . ?
C9 P2 C40 C24 121.29(13) . . . . ?
Cu1 P2 C40 C24 -4.52(14) . . . . ?
C22 C36 C41 C35 -55.88(18) . . . . ?
C9 C35 C41 C36 57.49(18) . . . . ?
C10 C25 C42 C38 0.7(3) . . . . ?
C33 C38 C42 C25 -0.8(2) . . . . ?
C15 C38 C42 C25 178.50(16) . . . . ?
C14 C28 C43 C44 1.0(2) . . . . ?
C28 C43 C44 C27 0.0(3) . . . . ?
C11 C27 C44 C43 -0.5(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Cu(phen)(Cyjohnphos)]BF4'
####################################################################### 
# 
# 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_20160524_Cuphenjohnphos
_database_code_depnum_ccdc_archive 'CCDC 1563543'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H35 B Cu F4 N2 P'
_chemical_formula_moiety         'C32 H35 B Cu F4 N2 P'
_chemical_formula_weight         628.97
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.05(3)
_cell_length_b                   11.05(3)
_cell_length_c                   14.68(5)
_cell_angle_alpha                106.568(7)
_cell_angle_beta                 97.406(6)
_cell_angle_gamma                116.748(8)
_cell_volume                     1464(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4229
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652.00
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.843

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       dtcell.ref
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            13494
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6128
_reflns_number_gt                5121
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1065
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6128
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.33688(3) 0.18425(3) 0.26877(2) 0.01832(11) Uani 1 1 d . . . . .
P2 P 0.21424(6) -0.05309(6) 0.19049(4) 0.01465(14) Uani 1 1 d . . . . .
F3 F 0.74315(17) 0.10942(18) 0.47353(12) 0.0341(4) Uani 1 1 d . . . . .
F4 F 0.93522(16) 0.10670(17) 0.43715(12) 0.0349(4) Uani 1 1 d . . . . .
F7 F 0.7525(2) 0.0620(3) 0.31618(14) 0.0790(8) Uani 1 1 d . . . . .
F12 F 0.8961(2) 0.2872(2) 0.4310(2) 0.0840(9) Uani 1 1 d . . . . .
N5 N 0.3125(2) 0.3532(2) 0.34919(14) 0.0188(4) Uani 1 1 d . . . . .
N41 N 0.5448(2) 0.3454(2) 0.32034(14) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.5238(4) 0.3805(3) 0.0941(2) 0.0533(10) Uani 1 1 d . . . . .
H6 H 0.6195 0.4356 0.0948 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4449(2) 0.6194(2) 0.41875(17) 0.0193(5) Uani 1 1 d . . . . .
C10 C 0.0740(3) -0.0825(3) 0.33173(18) 0.0238(5) Uani 1 1 d . . . . .
H10A H 0.1433 0.0231 0.3644 0.029 Uiso 1 1 calc R U . . .
H10B H -0.0132 -0.1038 0.3505 0.029 Uiso 1 1 calc R U . . .
H10C H 0.1136 -0.1371 0.3528 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5590(2) 0.4790(2) 0.36136(16) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.1744(2) -0.1149(2) 0.05409(16) 0.0174(4) Uani 1 1 d . . . . .
C14 C -0.0307(3) -0.0509(3) 0.18506(19) 0.0253(5) Uani 1 1 d . . . . .
H14A H 0.0354 0.0556 0.2160 0.030 Uiso 1 1 calc R U . . .
H14B H -0.0557 -0.0830 0.1124 0.030 Uiso 1 1 calc R U . . .
H14C H -0.1168 -0.0750 0.2056 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2368(2) -0.0145(2) 0.00836(17) 0.0189(5) Uani 1 1 d . . . . .
C16 C 0.2224(2) -0.0668(3) -0.09383(18) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.2686 0.0010 -0.1231 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4353(2) 0.4837(2) 0.37671(16) 0.0170(4) Uani 1 1 d . . . . .
C18 C 0.0397(2) -0.1293(2) 0.21812(17) 0.0180(5) Uani 1 1 d . . . . .
C19 C 0.5769(3) 0.7505(2) 0.44292(18) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.5827 0.8427 0.4690 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0961(3) -0.2642(3) -0.00662(19) 0.0259(5) Uani 1 1 d . . . . .
H20 H 0.0538 -0.3339 0.0221 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3158(3) 0.1475(2) 0.05970(17) 0.0228(5) Uani 1 1 d . . . . .
C22 C 0.2000(2) 0.3572(3) 0.36817(18) 0.0212(5) Uani 1 1 d . . . . .
H22 H 0.1147 0.2667 0.3516 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6600(2) 0.3398(2) 0.31057(18) 0.0205(5) Uani 1 1 d . . . . .
H23 H 0.6507 0.2462 0.2820 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6941(3) 0.7469(2) 0.42964(18) 0.0226(5) Uani 1 1 d . . . . .
H24 H 0.7810 0.8362 0.4469 0.027 Uiso 1 1 calc R U . . .
C25 C 0.0790(3) -0.3129(3) -0.10784(19) 0.0287(6) Uani 1 1 d . . . . .
H25 H 0.0228 -0.4151 -0.1475 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7942(3) 0.4650(3) 0.34027(19) 0.0250(5) Uani 1 1 d . . . . .
H26 H 0.8744 0.4561 0.3334 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4078(3) -0.0439(3) 0.33741(18) 0.0233(5) Uani 1 1 d . . . . .
H27A H 0.4608 0.0610 0.3501 0.028 Uiso 1 1 calc R U . . .
H27B H 0.3422 -0.0613 0.3775 0.028 Uiso 1 1 calc R U . . .
H27C H 0.4744 -0.0751 0.3554 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3238(2) -0.1320(2) 0.22679(17) 0.0181(5) Uani 1 1 d . . . . .
C29 C 0.8088(2) 0.5994(3) 0.37896(17) 0.0222(5) Uani 1 1 d . . . . .
H29 H 0.8992 0.6857 0.3985 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4286(3) -0.1083(3) 0.1642(2) 0.0285(6) Uani 1 1 d . . . . .
H30A H 0.4804 -0.0044 0.1738 0.034 Uiso 1 1 calc R U . . .
H30B H 0.4961 -0.1367 0.1855 0.034 Uiso 1 1 calc R U . . .
H30C H 0.3757 -0.1686 0.0935 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3213(3) 0.6178(3) 0.43525(18) 0.0243(5) Uani 1 1 d . . . . .
H31 H 0.3226 0.7074 0.4631 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2457(3) 0.2207(3) 0.09423(18) 0.0266(5) Uani 1 1 d . . . . .
H32 H 0.1507 0.1667 0.0950 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1419(3) -0.2156(3) -0.15258(18) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.1302 -0.2502 -0.2221 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2001(3) 0.4869(3) 0.41095(18) 0.0249(5) Uani 1 1 d . . . . .
H34 H 0.1167 0.4842 0.4231 0.030 Uiso 1 1 calc R U . . .
C35 C -0.0682(3) -0.2938(3) 0.1676(2) 0.0289(6) Uani 1 1 d . . . . .
H35A H -0.0903 -0.3239 0.0951 0.035 Uiso 1 1 calc R U . . .
H35B H -0.0284 -0.3482 0.1888 0.035 Uiso 1 1 calc R U . . .
H35C H -0.1552 -0.3148 0.1865 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3152(4) 0.3727(3) 0.1275(2) 0.0434(8) Uani 1 1 d . . . . .
H36 H 0.2675 0.4227 0.1510 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2438(3) -0.2938(3) 0.2112(2) 0.0289(6) Uani 1 1 d . . . . .
H37A H 0.1772 -0.3096 0.2507 0.035 Uiso 1 1 calc R U . . .
H37B H 0.1912 -0.3538 0.1405 0.035 Uiso 1 1 calc R U . . .
H37C H 0.3116 -0.3220 0.2324 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4560(3) 0.2287(3) 0.0604(2) 0.0393(7) Uani 1 1 d . . . . .
H39 H 0.5050 0.1799 0.0377 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4531(5) 0.4515(3) 0.1266(2) 0.0559(11) Uani 1 1 d . . . . .
H40 H 0.4995 0.5554 0.1485 0.067 Uiso 1 1 calc R U . . .
C42 C 0.6885(2) 0.6104(2) 0.38999(16) 0.0187(5) Uani 1 1 d . . . . .
B8 B 0.8319(3) 0.1405(3) 0.4149(2) 0.0255(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N5 2.057(4) . ?
Cu1 N41 2.031(4) . ?
Cu1 P2 2.172(5) . ?
P2 C13 1.842(6) . ?
P2 C18 1.878(5) . ?
P2 C28 1.887(4) . ?
F3 B8 1.380(4) . ?
F4 B8 1.381(4) . ?
F7 B8 1.376(5) . ?
F12 B8 1.376(5) . ?
N5 C22 1.326(4) . ?
N5 C17 1.360(4) . ?
N41 C23 1.326(4) . ?
N41 C11 1.352(4) . ?
C6 C40 1.375(6) . ?
C6 C39 1.386(5) . ?
C6 H6 0.9500 . ?
C9 C17 1.398(5) . ?
C9 C19 1.423(4) . ?
C9 C31 1.412(5) . ?
C10 C18 1.537(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C42 1.400(4) . ?
C11 C17 1.435(5) . ?
C13 C20 1.395(4) . ?
C13 C15 1.418(4) . ?
C14 C18 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(6) . ?
C15 C21 1.480(5) . ?
C16 C33 1.384(5) . ?
C16 H16 0.9500 . ?
C18 C35 1.526(5) . ?
C19 C24 1.351(5) . ?
C19 H19 0.9500 . ?
C20 C25 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C32 1.394(4) . ?
C21 C39 1.395(5) . ?
C22 C34 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C26 1.395(4) . ?
C23 H23 0.9500 . ?
C24 C42 1.423(5) . ?
C24 H24 0.9500 . ?
C25 C33 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C29 1.355(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.531(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C37 1.524(5) . ?
C28 C30 1.548(4) . ?
C29 C42 1.414(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.361(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.387(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C40 1.378(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
N5 Cu1 N41 82.31(19) . . ?
N5 Cu1 P2 139.70(15) . . ?
N41 Cu1 P2 137.16(7) . . ?
C13 P2 C18 107.22(14) . . ?
C13 P2 C28 104.27(13) . . ?
C18 P2 C28 112.99(19) . . ?
C13 P2 Cu1 113.82(8) . . ?
C18 P2 Cu1 109.76(10) . . ?
C28 P2 Cu1 108.76(19) . . ?
C22 N5 C17 117.6(3) . . ?
C22 N5 Cu1 132.24(17) . . ?
C17 N5 Cu1 109.7(2) . . ?
C23 N41 C11 118.13(19) . . ?
C23 N41 Cu1 130.7(2) . . ?
C11 N41 Cu1 110.8(2) . . ?
C40 C6 C39 120.1(3) . . ?
C40 C6 H6 119.9 . . ?
C39 C6 H6 119.9 . . ?
C17 C9 C19 119.1(3) . . ?
C17 C9 C31 117.3(2) . . ?
C19 C9 C31 123.6(3) . . ?
C18 C10 H10A 109.5 . . ?
C18 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C18 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N41 C11 C42 122.7(3) . . ?
N41 C11 C17 117.65(19) . . ?
C42 C11 C17 119.7(3) . . ?
C20 C13 C15 117.6(3) . . ?
C20 C13 P2 120.66(19) . . ?
C15 C13 P2 121.3(2) . . ?
C18 C14 H14A 109.5 . . ?
C18 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C18 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 120.1(3) . . ?
C16 C15 C21 114.9(2) . . ?
C13 C15 C21 125.0(3) . . ?
C33 C16 C15 121.0(2) . . ?
C33 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N5 C17 C9 122.9(3) . . ?
N5 C17 C11 117.5(3) . . ?
C9 C17 C11 119.6(2) . . ?
C35 C18 C10 109.27(19) . . ?
C35 C18 C14 106.8(3) . . ?
C10 C18 C14 109.2(2) . . ?
C35 C18 P2 119.50(19) . . ?
C10 C18 P2 106.90(18) . . ?
C14 C18 P2 104.8(2) . . ?
C24 C19 C9 121.5(3) . . ?
C24 C19 H19 119.2 . . ?
C9 C19 H19 119.2 . . ?
C13 C20 C25 121.3(2) . . ?
C13 C20 H20 119.4 . . ?
C25 C20 H20 119.4 . . ?
C32 C21 C39 119.3(3) . . ?
C32 C21 C15 120.5(3) . . ?
C39 C21 C15 119.5(2) . . ?
N5 C22 C34 123.5(2) . . ?
N5 C22 H22 118.2 . . ?
C34 C22 H22 118.2 . . ?
N41 C23 C26 123.0(3) . . ?
N41 C23 H23 118.5 . . ?
C26 C23 H23 118.5 . . ?
C19 C24 C42 120.5(2) . . ?
C19 C24 H24 119.7 . . ?
C42 C24 H24 119.7 . . ?
C33 C25 C20 121.4(3) . . ?
C33 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C29 C26 C23 119.3(3) . . ?
C29 C26 H26 120.4 . . ?
C23 C26 H26 120.4 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C28 C30 109.1(2) . . ?
C37 C28 C27 107.3(2) . . ?
C30 C28 C27 109.1(3) . . ?
C37 C28 P2 117.0(2) . . ?
C30 C28 P2 105.7(2) . . ?
C27 C28 P2 108.4(2) . . ?
C26 C29 C42 119.5(2) . . ?
C26 C29 H29 120.2 . . ?
C42 C29 H29 120.2 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C9 119.5(3) . . ?
C34 C31 H31 120.3 . . ?
C9 C31 H31 120.3 . . ?
C21 C32 C36 119.8(3) . . ?
C21 C32 H32 120.1 . . ?
C36 C32 H32 120.1 . . ?
C16 C33 C25 118.6(3) . . ?
C16 C33 H33 120.7 . . ?
C25 C33 H33 120.7 . . ?
C31 C34 C22 119.1(3) . . ?
C31 C34 H34 120.4 . . ?
C22 C34 H34 120.4 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C36 C32 120.3(3) . . ?
C40 C36 H36 119.9 . . ?
C32 C36 H36 119.9 . . ?
C28 C37 H37A 109.5 . . ?
C28 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C28 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C39 C21 120.1(3) . . ?
C6 C39 H39 120.0 . . ?
C21 C39 H39 120.0 . . ?
C36 C40 C6 120.4(3) . . ?
C36 C40 H40 119.8 . . ?
C6 C40 H40 119.8 . . ?
C11 C42 C29 117.3(3) . . ?
C11 C42 C24 119.5(3) . . ?
C29 C42 C24 123.3(2) . . ?
F12 B8 F4 109.2(3) . . ?
F12 B8 F3 109.9(3) . . ?
F4 B8 F3 110.3(3) . . ?
F12 B8 F7 107.4(3) . . ?
F4 B8 F7 110.9(3) . . ?
F3 B8 F7 109.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 N41 C11 C42 2.6(3) . . . . ?
Cu1 N41 C11 C42 -170.78(17) . . . . ?
C23 N41 C11 C17 -176.6(2) . . . . ?
Cu1 N41 C11 C17 10.1(2) . . . . ?
C18 P2 C13 C20 -58.3(2) . . . . ?
C28 P2 C13 C20 61.8(3) . . . . ?
Cu1 P2 C13 C20 -179.84(17) . . . . ?
C18 P2 C13 C15 129.90(19) . . . . ?
C28 P2 C13 C15 -110.0(3) . . . . ?
Cu1 P2 C13 C15 8.3(2) . . . . ?
C20 C13 C15 C16 -2.0(3) . . . . ?
P2 C13 C15 C16 170.13(17) . . . . ?
C20 C13 C15 C21 176.2(2) . . . . ?
P2 C13 C15 C21 -11.8(3) . . . . ?
C13 C15 C16 C33 3.2(3) . . . . ?
C21 C15 C16 C33 -175.1(2) . . . . ?
C22 N5 C17 C9 -3.4(3) . . . . ?
Cu1 N5 C17 C9 169.93(18) . . . . ?
C22 N5 C17 C11 176.5(2) . . . . ?
Cu1 N5 C17 C11 -10.2(2) . . . . ?
C19 C9 C17 N5 -178.4(2) . . . . ?
C31 C9 C17 N5 1.9(3) . . . . ?
C19 C9 C17 C11 1.8(3) . . . . ?
C31 C9 C17 C11 -178.0(2) . . . . ?
N41 C11 C17 N5 0.2(3) . . . . ?
C42 C11 C17 N5 -179.0(2) . . . . ?
N41 C11 C17 C9 -179.9(2) . . . . ?
C42 C11 C17 C9 0.9(3) . . . . ?
C13 P2 C18 C35 53.1(2) . . . . ?
C28 P2 C18 C35 -61.2(3) . . . . ?
Cu1 P2 C18 C35 177.24(17) . . . . ?
C13 P2 C18 C10 177.76(15) . . . . ?
C28 P2 C18 C10 63.4(2) . . . . ?
Cu1 P2 C18 C10 -58.13(17) . . . . ?
C13 P2 C18 C14 -66.4(2) . . . . ?
C28 P2 C18 C14 179.24(15) . . . . ?
Cu1 P2 C18 C14 57.7(3) . . . . ?
C17 C9 C19 C24 -2.5(4) . . . . ?
C31 C9 C19 C24 177.2(2) . . . . ?
C15 C13 C20 C25 -0.5(4) . . . . ?
P2 C13 C20 C25 -172.6(2) . . . . ?
C16 C15 C21 C32 110.7(2) . . . . ?
C13 C15 C21 C32 -67.5(3) . . . . ?
C16 C15 C21 C39 -59.8(3) . . . . ?
C13 C15 C21 C39 122.0(3) . . . . ?
C17 N5 C22 C34 2.5(4) . . . . ?
Cu1 N5 C22 C34 -169.04(18) . . . . ?
C11 N41 C23 C26 -0.2(4) . . . . ?
Cu1 N41 C23 C26 171.55(18) . . . . ?
C9 C19 C24 C42 0.5(4) . . . . ?
C13 C20 C25 C33 1.8(4) . . . . ?
N41 C23 C26 C29 -1.5(4) . . . . ?
C13 P2 C28 C37 -79.3(2) . . . . ?
C18 P2 C28 C37 36.8(2) . . . . ?
Cu1 P2 C28 C37 158.91(18) . . . . ?
C13 P2 C28 C30 42.3(2) . . . . ?
C18 P2 C28 C30 158.36(15) . . . . ?
Cu1 P2 C28 C30 -79.5(2) . . . . ?
C13 P2 C28 C27 159.20(16) . . . . ?
C18 P2 C28 C27 -84.7(2) . . . . ?
Cu1 P2 C28 C27 37.43(17) . . . . ?
C23 C26 C29 C42 1.0(4) . . . . ?
C17 C9 C31 C34 0.6(3) . . . . ?
C19 C9 C31 C34 -179.1(2) . . . . ?
C39 C21 C32 C36 0.9(4) . . . . ?
C15 C21 C32 C36 -169.6(2) . . . . ?
C15 C16 C33 C25 -1.9(4) . . . . ?
C20 C25 C33 C16 -0.6(4) . . . . ?
C9 C31 C34 C22 -1.5(4) . . . . ?
N5 C22 C34 C31 -0.1(4) . . . . ?
C21 C32 C36 C40 0.0(4) . . . . ?
C40 C6 C39 C21 -0.3(5) . . . . ?
C32 C21 C39 C6 -0.7(4) . . . . ?
C15 C21 C39 C6 169.9(3) . . . . ?
C32 C36 C40 C6 -1.0(5) . . . . ?
C39 C6 C40 C36 1.1(5) . . . . ?
N41 C11 C42 C29 -3.0(3) . . . . ?
C17 C11 C42 C29 176.1(2) . . . . ?
N41 C11 C42 C24 177.9(2) . . . . ?
C17 C11 C42 C24 -2.9(3) . . . . ?
C26 C29 C42 C11 1.1(3) . . . . ?
C26 C29 C42 C24 -179.8(2) . . . . ?
C19 C24 C42 C11 2.3(3) . . . . ?
C19 C24 C42 C29 -176.7(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Cu(phen)(Johnphos)]BF4'
####################################################################### 
# 
# 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_20160516Cuphenxylyl2BF4
_database_code_depnum_ccdc_archive 'CCDC 1563541'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H62 B Cu F4 N2 P2'
_chemical_formula_moiety         'C60 H62 B Cu F4 N2 P2'
_chemical_formula_weight         1023.46
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.685(3)
_cell_length_b                   12.569(3)
_cell_length_c                   20.476(5)
_cell_angle_alpha                90.8113(18)
_cell_angle_beta                 99.2685(19)
_cell_angle_gamma                114.950(2)
_cell_volume                     2679.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6604
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.00
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.901

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            25091
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11361
_reflns_number_gt                10014
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1558
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11361
_refine_ls_number_parameters     631
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.25892(2) 0.17931(2) 0.69359(2) 0.01536(10) Uani 1 1 d . . . . .
P2 P 0.35593(5) 0.10375(5) 0.77171(3) 0.01754(14) Uani 1 1 d . . . . .
P3 P 0.16596(5) 0.28958(5) 0.72560(3) 0.01456(13) Uani 1 1 d . . . . .
F4 F 0.6143(4) 0.6903(5) 0.66097(14) 0.166(2) Uani 1 1 d . . . . .
F13 F 0.6593(3) 0.5859(3) 0.73145(15) 0.1154(12) Uani 1 1 d . . . . .
F61 F 0.7279(2) 0.6022(2) 0.63342(13) 0.0857(8) Uani 1 1 d . . . . .
F69 F 0.8186(3) 0.7457(3) 0.71108(17) 0.1314(14) Uani 1 1 d . . . . .
N5 N 0.34776(17) 0.23923(16) 0.61412(9) 0.0186(4) Uani 1 1 d . . . . .
N7 N 0.14065(17) 0.03817(16) 0.62270(9) 0.0193(4) Uani 1 1 d . . . . .
C8 C -0.2282(2) 0.1638(2) 0.68632(11) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.0837(2) -0.1045(2) 0.87691(12) 0.0263(5) Uani 1 1 d . . . . .
C10 C -0.0049(2) 0.20888(18) 0.72861(10) 0.0165(4) Uani 1 1 d . . . . .
C11 C 0.2424(2) 0.36735(18) 0.80781(10) 0.0163(4) Uani 1 1 d . . . . .
C12 C 0.2762(3) 0.1258(2) 0.89017(11) 0.0269(5) Uani 1 1 d . . . . .
H12 H 0.3406 0.2046 0.8942 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3769(2) 0.41626(18) 0.82118(11) 0.0182(4) Uani 1 1 d . . . . .
H14 H 0.4209 0.4016 0.7895 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4190(2) -0.1954(2) 0.75277(13) 0.0267(5) Uani 1 1 d . . . . .
C16 C 0.4470(2) 0.48562(19) 0.87985(11) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.3958(2) -0.1256(2) 0.64365(13) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.1912(3) 0.4976(2) 0.50059(12) 0.0317(6) Uani 1 1 d . . . . .
H18A H 0.2135 0.4331 0.4903 0.038 Uiso 1 1 calc R U . . .
H18B H 0.1127 0.4877 0.4703 0.038 Uiso 1 1 calc R U . . .
H18C H 0.2615 0.5730 0.4953 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3795(2) 0.5047(2) 0.92564(11) 0.0251(5) Uani 1 1 d . . . . .
H19 H 0.4262 0.5520 0.9660 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1342(2) 0.49578(18) 0.70263(11) 0.0172(4) Uani 1 1 d . . . . .
H20 H 0.1244 0.4968 0.7478 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1615(2) -0.0656(2) 0.82945(12) 0.0233(5) Uani 1 1 d . . . . .
H21 H 0.1478 -0.1176 0.7919 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4186(2) -0.2038(2) 0.68526(13) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.4344 -0.2649 0.6667 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2224(4) 0.1731(3) 0.99708(16) 0.0582(10) Uani 1 1 d . . . . .
H23A H 0.2928 0.2493 0.9932 0.070 Uiso 1 1 calc R U . . .
H23B H 0.1441 0.1835 0.9982 0.070 Uiso 1 1 calc R U . . .
H23C H 0.2448 0.1414 1.0381 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3746(2) -0.02372(19) 0.73953(11) 0.0199(4) Uani 1 1 d . . . . .
C25 C 0.0792(3) 0.6688(2) 0.69241(14) 0.0304(6) Uani 1 1 d . . . . .
H25A H 0.0706 0.6556 0.7388 0.036 Uiso 1 1 calc R U . . .
H25B H 0.1451 0.7486 0.6903 0.036 Uiso 1 1 calc R U . . .
H25C H -0.0031 0.6600 0.6666 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1827(2) 0.41088(19) 0.61131(11) 0.0178(4) Uani 1 1 d . . . . .
H26 H 0.2043 0.3530 0.5935 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4444(2) 0.3427(2) 0.60923(12) 0.0229(5) Uani 1 1 d . . . . .
H27 H 0.4841 0.3971 0.6477 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1695(2) 0.4959(2) 0.57121(11) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.1176(2) 0.57969(19) 0.66381(12) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.3343(2) 0.1858(2) 0.49758(12) 0.0283(5) Uani 1 1 d . . . . .
C31 C 0.5187(2) 0.1905(2) 0.81842(12) 0.0251(5) Uani 1 1 d . . . . .
C32 C 0.2594(2) 0.04868(19) 0.83607(11) 0.0204(4) Uani 1 1 d . . . . .
C33 C 0.3748(2) -0.03554(19) 0.67204(11) 0.0204(4) Uani 1 1 d . . . . .
H33 H 0.3603 0.0193 0.6445 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1362(2) 0.5789(2) 0.59873(12) 0.0241(5) Uani 1 1 d . . . . .
H34 H 0.1261 0.6366 0.5720 0.029 Uiso 1 1 calc R U . . .
C35 C -0.0440(2) 0.1196(2) 0.77101(12) 0.0233(5) Uani 1 1 d . . . . .
H35 H 0.0186 0.1036 0.7993 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5913(2) 0.5385(2) 0.89163(12) 0.0297(5) Uani 1 1 d . . . . .
H36A H 0.6261 0.5847 0.9350 0.036 Uiso 1 1 calc R U . . .
H36B H 0.6196 0.4754 0.8909 0.036 Uiso 1 1 calc R U . . .
H36C H 0.6223 0.5899 0.8567 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4411(3) -0.2829(2) 0.79644(15) 0.0363(6) Uani 1 1 d . . . . .
H37A H 0.4381 -0.2631 0.8424 0.044 Uiso 1 1 calc R U . . .
H37B H 0.3742 -0.3623 0.7810 0.044 Uiso 1 1 calc R U . . .
H37C H 0.5255 -0.2803 0.7943 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2913(2) 0.1620(2) 0.55866(11) 0.0208(5) Uani 1 1 d . . . . .
C39 C 0.2459(2) 0.4566(2) 0.91393(11) 0.0246(5) Uani 1 1 d . . . . .
C40 C 0.0435(2) -0.0636(2) 0.62875(13) 0.0259(5) Uani 1 1 d . . . . .
H40 H 0.0116 -0.0739 0.6692 0.031 Uiso 1 1 calc R U . . .
C41 C -0.0978(2) 0.23033(19) 0.68662(11) 0.0187(4) Uani 1 1 d . . . . .
H41 H -0.0718 0.2912 0.6577 0.022 Uiso 1 1 calc R U . . .
C42 C 0.1049(3) -0.0264(2) 0.93112(12) 0.0293(5) Uani 1 1 d . . . . .
H42 H 0.0531 -0.0523 0.9642 0.035 Uiso 1 1 calc R U . . .
C43 C -0.2647(2) 0.0771(2) 0.72956(12) 0.0256(5) Uani 1 1 d . . . . .
H43 H -0.3534 0.0324 0.7302 0.031 Uiso 1 1 calc R U . . .
C44 C -0.3262(2) 0.1880(2) 0.63830(13) 0.0307(6) Uani 1 1 d . . . . .
H44A H -0.2815 0.2524 0.6121 0.037 Uiso 1 1 calc R U . . .
H44B H -0.3816 0.1169 0.6085 0.037 Uiso 1 1 calc R U . . .
H44C H -0.3786 0.2104 0.6634 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1777(2) 0.3870(2) 0.85486(11) 0.0210(5) Uani 1 1 d . . . . .
H45 H 0.0865 0.3527 0.8465 0.025 Uiso 1 1 calc R U . . .
C46 C 0.1303(2) -0.0350(2) 0.51032(12) 0.0294(6) Uani 1 1 d . . . . .
C47 C -0.1738(2) 0.0537(2) 0.77233(13) 0.0268(5) Uani 1 1 d . . . . .
C48 C 0.3964(2) -0.1043(2) 0.78020(13) 0.0246(5) Uani 1 1 d . . . . .
H48 H 0.3960 -0.0975 0.8264 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1791(3) -0.0093(3) 0.44983(13) 0.0375(7) Uani 1 1 d . . . . .
H49 H 0.1433 -0.0680 0.4133 0.045 Uiso 1 1 calc R U . . .
C50 C 0.4348(3) 0.2966(3) 0.49422(13) 0.0343(6) Uani 1 1 d . . . . .
H50 H 0.4643 0.3173 0.4536 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4901(2) 0.3751(2) 0.55010(13) 0.0307(6) Uani 1 1 d . . . . .
H51 H 0.5584 0.4502 0.5485 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1997(3) 0.0886(2) 0.93823(13) 0.0323(6) Uani 1 1 d . . . . .
C53 C 0.1842(2) 0.0524(2) 0.56417(11) 0.0209(5) Uani 1 1 d . . . . .
C54 C 0.6038(2) 0.2836(2) 0.78968(13) 0.0262(5) Uani 1 1 d . . . . .
H54 H 0.5733 0.3076 0.7494 0.031 Uiso 1 1 calc R U . . .
C55 C -0.0142(2) -0.1564(2) 0.57802(15) 0.0343(6) Uani 1 1 d . . . . .
H55 H -0.0828 -0.2283 0.5845 0.041 Uiso 1 1 calc R U . . .
C56 C 0.0291(3) -0.1421(2) 0.51963(15) 0.0375(7) Uani 1 1 d . . . . .
H56 H -0.0088 -0.2044 0.4850 0.045 Uiso 1 1 calc R U . . .
C57 C 0.2743(3) 0.0957(3) 0.44318(13) 0.0384(7) Uani 1 1 d . . . . .
H57 H 0.3023 0.1103 0.4018 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3954(3) -0.1352(2) 0.57034(14) 0.0335(6) Uani 1 1 d . . . . .
H58A H 0.3776 -0.0725 0.5499 0.040 Uiso 1 1 calc R U . . .
H58B H 0.4795 -0.1274 0.5633 0.040 Uiso 1 1 calc R U . . .
H58C H 0.3289 -0.2121 0.5501 0.040 Uiso 1 1 calc R U . . .
C59 C 0.1745(3) 0.4795(3) 0.96403(13) 0.0398(7) Uani 1 1 d . . . . .
H59A H 0.2364 0.5298 1.0025 0.048 Uiso 1 1 calc R U . . .
H59B H 0.1232 0.5192 0.9435 0.048 Uiso 1 1 calc R U . . .
H59C H 0.1177 0.4045 0.9785 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5634(3) 0.1581(2) 0.87845(15) 0.0412(7) Uani 1 1 d . . . . .
H60 H 0.5054 0.0951 0.8985 0.049 Uiso 1 1 calc R U . . .
C62 C -0.0186(3) -0.2294(2) 0.87046(15) 0.0373(6) Uani 1 1 d . . . . .
H62A H -0.0195 -0.2710 0.8294 0.045 Uiso 1 1 calc R U . . .
H62B H -0.0003 -0.2695 0.9086 0.045 Uiso 1 1 calc R U . . .
H62C H -0.1026 -0.2288 0.8691 0.045 Uiso 1 1 calc R U . . .
C63 C 0.7393(5) 0.1797(4) 0.9740(3) 0.109(2) Uani 1 1 d . . . . .
H63A H 0.8311 0.2304 0.9884 0.131 Uiso 1 1 calc R U . . .
H63B H 0.6922 0.1873 1.0079 0.131 Uiso 1 1 calc R U . . .
H63C H 0.7257 0.0976 0.9675 0.131 Uiso 1 1 calc R U . . .
C64 C 0.7346(3) 0.3431(2) 0.81912(17) 0.0400(7) Uani 1 1 d . . . . .
C65 C 0.8258(3) 0.4406(3) 0.7868(2) 0.0572(10) Uani 1 1 d . . . . .
H65A H 0.7797 0.4523 0.7452 0.069 Uiso 1 1 calc R U . . .
H65B H 0.8636 0.5133 0.8167 0.069 Uiso 1 1 calc R U . . .
H65C H 0.8941 0.4202 0.7773 0.069 Uiso 1 1 calc R U . . .
C66 C -0.2165(3) -0.0424(3) 0.81793(15) 0.0419(7) Uani 1 1 d . . . . .
H66A H -0.3104 -0.0788 0.8120 0.050 Uiso 1 1 calc R U . . .
H66B H -0.1874 -0.1021 0.8075 0.050 Uiso 1 1 calc R U . . .
H66C H -0.1796 -0.0090 0.8641 0.050 Uiso 1 1 calc R U . . .
C67 C 0.7737(3) 0.3080(3) 0.87827(19) 0.0546(10) Uani 1 1 d . . . . .
H67 H 0.8614 0.3480 0.8990 0.066 Uiso 1 1 calc R U . . .
C68 C 0.16482(19) 0.41012(18) 0.67673(11) 0.0168(4) Uani 1 1 d . . . . .
C70 C 0.6913(3) 0.2164(3) 0.90955(19) 0.0570(10) Uani 1 1 d . . . . .
B71 B 0.7035(3) 0.6563(3) 0.68358(15) 0.0371(7) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N5 2.0522(19) . ?
Cu1 N7 2.0921(18) . ?
Cu1 P3 2.2370(7) . ?
Cu1 P2 2.2611(7) . ?
P2 C32 1.826(2) . ?
P2 C31 1.832(2) . ?
P2 C24 1.833(2) . ?
P3 C11 1.822(2) . ?
P3 C10 1.831(2) . ?
P3 C68 1.831(2) . ?
F4 B71 1.307(4) . ?
F13 B71 1.347(4) . ?
F61 B71 1.356(4) . ?
F69 B71 1.361(5) . ?
N5 C27 1.334(3) . ?
N5 C38 1.362(3) . ?
N7 C40 1.328(3) . ?
N7 C53 1.361(3) . ?
C8 C43 1.382(3) . ?
C8 C41 1.394(3) . ?
C8 C44 1.520(3) . ?
C9 C42 1.391(3) . ?
C9 C21 1.391(3) . ?
C9 C62 1.507(3) . ?
C10 C41 1.394(3) . ?
C10 C35 1.394(3) . ?
C11 C45 1.395(3) . ?
C11 C14 1.402(3) . ?
C12 C52 1.389(4) . ?
C12 C32 1.395(3) . ?
C12 H12 0.9500 . ?
C14 C16 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C22 1.384(4) . ?
C15 C48 1.407(3) . ?
C15 C37 1.507(3) . ?
C16 C19 1.396(3) . ?
C16 C36 1.504(3) . ?
C17 C22 1.390(3) . ?
C17 C33 1.393(3) . ?
C17 C58 1.503(4) . ?
C18 C28 1.507(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C39 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C29 1.388(3) . ?
C20 C68 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C32 1.396(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C52 1.508(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C33 1.388(3) . ?
C24 C48 1.399(3) . ?
C25 C29 1.513(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C68 1.388(3) . ?
C26 C28 1.402(3) . ?
C26 H26 0.9500 . ?
C27 C51 1.398(3) . ?
C27 H27 0.9500 . ?
C28 C34 1.397(3) . ?
C29 C34 1.385(3) . ?
C30 C50 1.405(4) . ?
C30 C38 1.411(3) . ?
C30 C57 1.434(4) . ?
C31 C54 1.390(4) . ?
C31 C60 1.391(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C47 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C53 1.439(3) . ?
C39 C45 1.391(3) . ?
C39 C59 1.517(3) . ?
C40 C55 1.404(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C52 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C47 1.397(4) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C46 C53 1.406(3) . ?
C46 C56 1.408(4) . ?
C46 C49 1.431(4) . ?
C47 C66 1.501(3) . ?
C48 H48 0.9500 . ?
C49 C57 1.346(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C54 C64 1.408(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.358(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C70 1.390(4) . ?
C60 H60 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C70 1.505(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C67 1.370(5) . ?
C64 C65 1.491(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C70 1.395(5) . ?
C67 H67 0.9500 . ?

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
N5 Cu1 N7 81.13(8) . . ?
N5 Cu1 P3 112.83(5) . . ?
N7 Cu1 P3 114.99(5) . . ?
N5 Cu1 P2 116.84(6) . . ?
N7 Cu1 P2 105.54(5) . . ?
P3 Cu1 P2 119.09(3) . . ?
C32 P2 C31 103.94(11) . . ?
C32 P2 C24 104.64(10) . . ?
C31 P2 C24 99.91(10) . . ?
C32 P2 Cu1 110.56(7) . . ?
C31 P2 Cu1 122.31(8) . . ?
C24 P2 Cu1 113.61(8) . . ?
C11 P3 C10 105.82(10) . . ?
C11 P3 C68 101.33(10) . . ?
C10 P3 C68 100.99(10) . . ?
C11 P3 Cu1 112.69(7) . . ?
C10 P3 Cu1 115.07(7) . . ?
C68 P3 Cu1 119.10(7) . . ?
C27 N5 C38 118.1(2) . . ?
C27 N5 Cu1 129.22(16) . . ?
C38 N5 Cu1 112.59(15) . . ?
C40 N7 C53 117.9(2) . . ?
C40 N7 Cu1 130.41(17) . . ?
C53 N7 Cu1 111.20(14) . . ?
C43 C8 C41 118.9(2) . . ?
C43 C8 C44 121.9(2) . . ?
C41 C8 C44 119.2(2) . . ?
C42 C9 C21 118.4(2) . . ?
C42 C9 C62 121.0(2) . . ?
C21 C9 C62 120.6(2) . . ?
C41 C10 C35 119.0(2) . . ?
C41 C10 P3 121.29(16) . . ?
C35 C10 P3 119.60(17) . . ?
C45 C11 C14 119.4(2) . . ?
C45 C11 P3 124.91(17) . . ?
C14 C11 P3 115.55(16) . . ?
C52 C12 C32 120.6(2) . . ?
C52 C12 H12 119.7 . . ?
C32 C12 H12 119.7 . . ?
C16 C14 C11 121.2(2) . . ?
C16 C14 H14 119.4 . . ?
C11 C14 H14 119.4 . . ?
C22 C15 C48 118.9(2) . . ?
C22 C15 C37 121.0(2) . . ?
C48 C15 C37 120.1(2) . . ?
C14 C16 C19 118.1(2) . . ?
C14 C16 C36 119.5(2) . . ?
C19 C16 C36 122.4(2) . . ?
C22 C17 C33 118.0(2) . . ?
C22 C17 C58 121.9(2) . . ?
C33 C17 C58 120.2(2) . . ?
C28 C18 H18A 109.5 . . ?
C28 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C28 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C19 C16 122.1(2) . . ?
C39 C19 H19 119.0 . . ?
C16 C19 H19 119.0 . . ?
C29 C20 C68 121.3(2) . . ?
C29 C20 H20 119.3 . . ?
C68 C20 H20 119.3 . . ?
C9 C21 C32 121.1(2) . . ?
C9 C21 H21 119.5 . . ?
C32 C21 H21 119.5 . . ?
C15 C22 C17 122.1(2) . . ?
C15 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C52 C23 H23A 109.5 . . ?
C52 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C52 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C24 C48 119.1(2) . . ?
C33 C24 P2 117.65(16) . . ?
C48 C24 P2 123.15(18) . . ?
C29 C25 H25A 109.5 . . ?
C29 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C29 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C68 C26 C28 120.9(2) . . ?
C68 C26 H26 119.6 . . ?
C28 C26 H26 119.6 . . ?
N5 C27 C51 123.1(2) . . ?
N5 C27 H27 118.4 . . ?
C51 C27 H27 118.4 . . ?
C34 C28 C26 118.1(2) . . ?
C34 C28 C18 121.3(2) . . ?
C26 C28 C18 120.6(2) . . ?
C34 C29 C20 118.4(2) . . ?
C34 C29 C25 121.3(2) . . ?
C20 C29 C25 120.3(2) . . ?
C50 C30 C38 117.5(2) . . ?
C50 C30 C57 124.0(2) . . ?
C38 C30 C57 118.5(3) . . ?
C54 C31 C60 119.0(2) . . ?
C54 C31 P2 118.88(19) . . ?
C60 C31 P2 121.7(2) . . ?
C12 C32 C21 119.2(2) . . ?
C12 C32 P2 119.09(17) . . ?
C21 C32 P2 121.51(17) . . ?
C24 C33 C17 121.8(2) . . ?
C24 C33 H33 119.1 . . ?
C17 C33 H33 119.1 . . ?
C29 C34 C28 122.0(2) . . ?
C29 C34 H34 119.0 . . ?
C28 C34 H34 119.0 . . ?
C47 C35 C10 120.8(2) . . ?
C47 C35 H35 119.6 . . ?
C10 C35 H35 119.6 . . ?
C16 C36 H36A 109.5 . . ?
C16 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C16 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C37 H37A 109.5 . . ?
C15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C30 122.6(2) . . ?
N5 C38 C53 117.4(2) . . ?
C30 C38 C53 120.1(2) . . ?
C45 C39 C19 118.9(2) . . ?
C45 C39 C59 119.9(2) . . ?
C19 C39 C59 121.2(2) . . ?
N7 C40 C55 122.9(3) . . ?
N7 C40 H40 118.5 . . ?
C55 C40 H40 118.5 . . ?
C8 C41 C10 121.1(2) . . ?
C8 C41 H41 119.5 . . ?
C10 C41 H41 119.5 . . ?
C52 C42 C9 121.8(2) . . ?
C52 C42 H42 119.1 . . ?
C9 C42 H42 119.1 . . ?
C8 C43 C47 121.3(2) . . ?
C8 C43 H43 119.3 . . ?
C47 C43 H43 119.3 . . ?
C8 C44 H44A 109.5 . . ?
C8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C11 120.4(2) . . ?
C39 C45 H45 119.8 . . ?
C11 C45 H45 119.8 . . ?
C53 C46 C56 117.0(2) . . ?
C53 C46 C49 118.6(3) . . ?
C56 C46 C49 124.4(2) . . ?
C35 C47 C43 118.9(2) . . ?
C35 C47 C66 121.0(2) . . ?
C43 C47 C66 120.1(2) . . ?
C24 C48 C15 120.1(2) . . ?
C24 C48 H48 119.9 . . ?
C15 C48 H48 119.9 . . ?
C57 C49 C46 121.9(2) . . ?
C57 C49 H49 119.0 . . ?
C46 C49 H49 119.0 . . ?
C51 C50 C30 119.6(2) . . ?
C51 C50 H50 120.2 . . ?
C30 C50 H50 120.2 . . ?
C50 C51 C27 119.0(2) . . ?
C50 C51 H51 120.5 . . ?
C27 C51 H51 120.5 . . ?
C42 C52 C12 119.0(2) . . ?
C42 C52 C23 121.6(2) . . ?
C12 C52 C23 119.4(2) . . ?
N7 C53 C46 122.9(2) . . ?
N7 C53 C38 117.44(19) . . ?
C46 C53 C38 119.6(2) . . ?
C31 C54 C64 121.3(3) . . ?
C31 C54 H54 119.3 . . ?
C64 C54 H54 119.3 . . ?
C56 C55 C40 119.1(3) . . ?
C56 C55 H55 120.4 . . ?
C40 C55 H55 120.4 . . ?
C55 C56 C46 120.1(2) . . ?
C55 C56 H56 120.0 . . ?
C46 C56 H56 120.0 . . ?
C49 C57 C30 121.1(3) . . ?
C49 C57 H57 119.4 . . ?
C30 C57 H57 119.4 . . ?
C17 C58 H58A 109.5 . . ?
C17 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C17 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C39 C59 H59A 109.5 . . ?
C39 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C39 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C70 C60 C31 121.2(3) . . ?
C70 C60 H60 119.4 . . ?
C31 C60 H60 119.4 . . ?
C9 C62 H62A 109.5 . . ?
C9 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C9 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C70 C63 H63A 109.5 . . ?
C70 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C70 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C67 C64 C54 117.4(3) . . ?
C67 C64 C65 121.8(3) . . ?
C54 C64 C65 120.8(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C47 C66 H66A 109.5 . . ?
C47 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C47 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 C70 123.3(3) . . ?
C64 C67 H67 118.4 . . ?
C70 C67 H67 118.4 . . ?
C26 C68 C20 119.22(19) . . ?
C26 C68 P3 120.19(16) . . ?
C20 C68 P3 120.32(16) . . ?
C60 C70 C67 117.8(3) . . ?
C60 C70 C63 120.9(4) . . ?
C67 C70 C63 121.3(3) . . ?
F4 B71 F13 105.7(3) . . ?
F4 B71 F61 110.2(3) . . ?
F13 B71 F61 113.5(3) . . ?
F4 B71 F69 114.3(4) . . ?
F13 B71 F69 107.9(3) . . ?
F61 B71 F69 105.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P3 C10 C41 119.36(18) . . . . ?
C68 P3 C10 C41 14.11(19) . . . . ?
Cu1 P3 C10 C41 -115.53(16) . . . . ?
C11 P3 C10 C35 -64.24(19) . . . . ?
C68 P3 C10 C35 -169.49(18) . . . . ?
Cu1 P3 C10 C35 60.88(19) . . . . ?
C10 P3 C11 C45 -16.6(2) . . . . ?
C68 P3 C11 C45 88.4(2) . . . . ?
Cu1 P3 C11 C45 -143.13(17) . . . . ?
C10 P3 C11 C14 167.76(16) . . . . ?
C68 P3 C11 C14 -87.23(17) . . . . ?
Cu1 P3 C11 C14 41.19(18) . . . . ?
C45 C11 C14 C16 -1.2(3) . . . . ?
P3 C11 C14 C16 174.77(16) . . . . ?
C11 C14 C16 C19 0.5(3) . . . . ?
C11 C14 C16 C36 -178.7(2) . . . . ?
C14 C16 C19 C39 0.0(3) . . . . ?
C36 C16 C19 C39 179.1(2) . . . . ?
C42 C9 C21 C32 0.6(4) . . . . ?
C62 C9 C21 C32 -177.8(2) . . . . ?
C48 C15 C22 C17 -0.4(4) . . . . ?
C37 C15 C22 C17 178.6(2) . . . . ?
C33 C17 C22 C15 1.0(3) . . . . ?
C58 C17 C22 C15 -180.0(2) . . . . ?
C32 P2 C24 C33 143.94(17) . . . . ?
C31 P2 C24 C33 -108.69(19) . . . . ?
Cu1 P2 C24 C33 23.3(2) . . . . ?
C32 P2 C24 C48 -40.2(2) . . . . ?
C31 P2 C24 C48 67.2(2) . . . . ?
Cu1 P2 C24 C48 -160.88(17) . . . . ?
C38 N5 C27 C51 -0.1(3) . . . . ?
Cu1 N5 C27 C51 -175.47(17) . . . . ?
C68 C26 C28 C34 -0.7(3) . . . . ?
C68 C26 C28 C18 179.0(2) . . . . ?
C68 C20 C29 C34 -2.0(3) . . . . ?
C68 C20 C29 C25 177.6(2) . . . . ?
C32 P2 C31 C54 -152.40(19) . . . . ?
C24 P2 C31 C54 99.7(2) . . . . ?
Cu1 P2 C31 C54 -26.6(2) . . . . ?
C32 P2 C31 C60 34.6(2) . . . . ?
C24 P2 C31 C60 -73.3(2) . . . . ?
Cu1 P2 C31 C60 160.4(2) . . . . ?
C52 C12 C32 C21 2.3(4) . . . . ?
C52 C12 C32 P2 176.6(2) . . . . ?
C9 C21 C32 C12 -2.1(4) . . . . ?
C9 C21 C32 P2 -176.25(18) . . . . ?
C31 P2 C32 C12 45.4(2) . . . . ?
C24 P2 C32 C12 149.75(19) . . . . ?
Cu1 P2 C32 C12 -87.57(19) . . . . ?
C31 P2 C32 C21 -140.47(19) . . . . ?
C24 P2 C32 C21 -36.1(2) . . . . ?
Cu1 P2 C32 C21 86.59(19) . . . . ?
C48 C24 C33 C17 0.2(3) . . . . ?
P2 C24 C33 C17 176.27(17) . . . . ?
C22 C17 C33 C24 -0.9(3) . . . . ?
C58 C17 C33 C24 -179.9(2) . . . . ?
C20 C29 C34 C28 0.7(3) . . . . ?
C25 C29 C34 C28 -178.8(2) . . . . ?
C26 C28 C34 C29 0.6(3) . . . . ?
C18 C28 C34 C29 -179.1(2) . . . . ?
C41 C10 C35 C47 -0.9(3) . . . . ?
P3 C10 C35 C47 -177.43(18) . . . . ?
C27 N5 C38 C30 2.4(3) . . . . ?
Cu1 N5 C38 C30 178.49(17) . . . . ?
C27 N5 C38 C53 -177.84(19) . . . . ?
Cu1 N5 C38 C53 -1.7(2) . . . . ?
C50 C30 C38 N5 -3.5(3) . . . . ?
C57 C30 C38 N5 175.8(2) . . . . ?
C50 C30 C38 C53 176.7(2) . . . . ?
C57 C30 C38 C53 -4.0(3) . . . . ?
C16 C19 C39 C45 0.3(4) . . . . ?
C16 C19 C39 C59 -179.3(2) . . . . ?
C53 N7 C40 C55 0.8(3) . . . . ?
Cu1 N7 C40 C55 -170.41(17) . . . . ?
C43 C8 C41 C10 1.3(3) . . . . ?
C44 C8 C41 C10 -178.3(2) . . . . ?
C35 C10 C41 C8 -0.3(3) . . . . ?
P3 C10 C41 C8 176.14(17) . . . . ?
C21 C9 C42 C52 0.9(4) . . . . ?
C62 C9 C42 C52 179.2(3) . . . . ?
C41 C8 C43 C47 -1.2(4) . . . . ?
C44 C8 C43 C47 178.4(2) . . . . ?
C19 C39 C45 C11 -0.9(3) . . . . ?
C59 C39 C45 C11 178.7(2) . . . . ?
C14 C11 C45 C39 1.4(3) . . . . ?
P3 C11 C45 C39 -174.15(17) . . . . ?
C10 C35 C47 C43 1.1(4) . . . . ?
C10 C35 C47 C66 -179.9(2) . . . . ?
C8 C43 C47 C35 0.0(4) . . . . ?
C8 C43 C47 C66 -179.0(2) . . . . ?
C33 C24 C48 C15 0.4(3) . . . . ?
P2 C24 C48 C15 -175.43(17) . . . . ?
C22 C15 C48 C24 -0.3(3) . . . . ?
C37 C15 C48 C24 -179.4(2) . . . . ?
C53 C46 C49 C57 -0.2(4) . . . . ?
C56 C46 C49 C57 178.5(3) . . . . ?
C38 C30 C50 C51 2.4(4) . . . . ?
C57 C30 C50 C51 -176.9(2) . . . . ?
C30 C50 C51 C27 -0.3(4) . . . . ?
N5 C27 C51 C50 -0.9(4) . . . . ?
C9 C42 C52 C12 -0.7(4) . . . . ?
C9 C42 C52 C23 180.0(3) . . . . ?
C32 C12 C52 C42 -0.9(4) . . . . ?
C32 C12 C52 C23 178.5(3) . . . . ?
C40 N7 C53 C46 0.6(3) . . . . ?
Cu1 N7 C53 C46 173.41(17) . . . . ?
C40 N7 C53 C38 -178.7(2) . . . . ?
Cu1 N7 C53 C38 -5.9(2) . . . . ?
C56 C46 C53 N7 -1.8(3) . . . . ?
C49 C46 C53 N7 177.1(2) . . . . ?
C56 C46 C53 C38 177.5(2) . . . . ?
C49 C46 C53 C38 -3.7(3) . . . . ?
N5 C38 C53 N7 5.3(3) . . . . ?
C30 C38 C53 N7 -174.93(19) . . . . ?
N5 C38 C53 C46 -174.0(2) . . . . ?
C30 C38 C53 C46 5.8(3) . . . . ?
C60 C31 C54 C64 1.9(4) . . . . ?
P2 C31 C54 C64 -171.30(19) . . . . ?
N7 C40 C55 C56 -0.9(4) . . . . ?
C40 C55 C56 C46 -0.4(4) . . . . ?
C53 C46 C56 C55 1.6(4) . . . . ?
C49 C46 C56 C55 -177.1(2) . . . . ?
C46 C49 C57 C30 2.0(4) . . . . ?
C50 C30 C57 C49 179.4(2) . . . . ?
C38 C30 C57 C49 0.1(4) . . . . ?
C54 C31 C60 C70 -0.6(4) . . . . ?
P2 C31 C60 C70 172.4(3) . . . . ?
C31 C54 C64 C67 -2.0(4) . . . . ?
C31 C54 C64 C65 178.2(2) . . . . ?
C54 C64 C67 C70 0.8(5) . . . . ?
C65 C64 C67 C70 -179.4(3) . . . . ?
C28 C26 C68 C20 -0.4(3) . . . . ?
C28 C26 C68 P3 173.60(16) . . . . ?
C29 C20 C68 C26 1.8(3) . . . . ?
C29 C20 C68 P3 -172.19(17) . . . . ?
C11 P3 C68 C26 144.47(17) . . . . ?
C10 P3 C68 C26 -106.73(18) . . . . ?
Cu1 P3 C68 C26 20.3(2) . . . . ?
C11 P3 C68 C20 -41.55(19) . . . . ?
C10 P3 C68 C20 67.25(19) . . . . ?
Cu1 P3 C68 C20 -165.73(14) . . . . ?
C31 C60 C70 C67 -0.5(5) . . . . ?
C31 C60 C70 C63 -179.1(4) . . . . ?
C64 C67 C70 C60 0.4(5) . . . . ?
C64 C67 C70 C63 178.9(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Cu(phen)(P(xylyl)3)2]BF4'
####################################################################### 
# 
# 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_151119_Cu(phen)P(o-tol)3BF4
_database_code_depnum_ccdc_archive 'CCDC 1563542'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H29 B Cu F4 N2 P'
_chemical_formula_moiety         'C33 H29 B Cu F4 N2 P'
_chemical_formula_weight         634.93
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.322(2)
_cell_length_b                   17.180(3)
_cell_length_c                   15.165(4)
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                90.184(4)
_cell_volume                     2949.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6111
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304.00
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  0.844

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27064
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.234
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6618
_reflns_number_gt                5079
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.2773
_refine_ls_wR_factor_gt          0.2650
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6618
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.718
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.08
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.02587(5) 0.14133(4) 0.36785(4) 0.0343(3) Uani 1 1 d . . . . .
P2 P 0.18879(11) 0.07455(7) 0.34774(9) 0.0284(3) Uani 1 1 d . . . . .
F4 F 0.4019(6) 0.4079(6) 0.3353(7) 0.236(6) Uani 1 1 d . . . . .
F5 F 0.3077(7) 0.4927(5) 0.4111(4) 0.157(3) Uani 1 1 d . . . . .
F14 F 0.2260(4) 0.4305(4) 0.2940(3) 0.107(2) Uani 1 1 d . . . . .
F16 F 0.2769 0.3663 0.4109 0.361 Uiso 1 1 d . U . . .
N3 N -0.1465(4) 0.1565(3) 0.3341(3) 0.0383(11) Uani 1 1 d . . . . .
N6 N -0.0036(4) 0.2417(3) 0.4418(3) 0.0362(10) Uani 1 1 d . . . . .
C7 C 0.1673(4) -0.0311(3) 0.3373(3) 0.0286(11) Uani 1 1 d . . . . .
C8 C 0.2004(7) 0.2380(4) 0.2501(6) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.2105 0.2856 0.2153 0.098 Uiso 1 1 calc R U . . .
H8B H 0.1168 0.2228 0.2502 0.098 Uiso 1 1 calc R U . . .
H8C H 0.2266 0.2474 0.3108 0.098 Uiso 1 1 calc R U . . .
C9 C -0.1573(6) 0.3381(4) 0.4669(4) 0.0476(15) Uani 1 1 d . . . . .
C10 C 0.4120(4) 0.1063(3) 0.4226(4) 0.0340(12) Uani 1 1 d . . . . .
H10 H 0.4373 0.1121 0.3632 0.041 Uiso 1 1 calc R U . . .
C11 C -0.1915(4) 0.2248(3) 0.3699(3) 0.0355(12) Uani 1 1 d . . . . .
C12 C 0.2215(4) -0.0825(3) 0.3978(3) 0.0311(11) Uani 1 1 d . . . . .
H12 H 0.2720 -0.0622 0.4424 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2942(4) 0.0863(3) 0.4393(3) 0.0308(11) Uani 1 1 d . . . . .
C15 C 0.2015(5) -0.1635(3) 0.3929(4) 0.0369(12) Uani 1 1 d . . . . .
H15 H 0.2403 -0.1982 0.4321 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2727(4) 0.1005(3) 0.2480(4) 0.0359(12) Uani 1 1 d . . . . .
C18 C 0.0701(5) -0.1421(3) 0.2697(4) 0.0366(13) Uani 1 1 d . . . . .
H18 H 0.0167 -0.1632 0.2276 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1332(5) 0.0558(3) 0.5527(4) 0.0416(13) Uani 1 1 d . . . . .
H19A H 0.0860 0.0506 0.4989 0.050 Uiso 1 1 calc R U . . .
H19B H 0.1313 0.0066 0.5855 0.050 Uiso 1 1 calc R U . . .
H19C H 0.1005 0.0974 0.5895 0.050 Uiso 1 1 calc R U . . .
C20 C -0.3070(5) 0.2523(4) 0.3505(4) 0.0472(16) Uani 1 1 d . . . . .
C21 C -0.2163(5) 0.1146(4) 0.2791(4) 0.0456(15) Uani 1 1 d . . . . .
H21 H -0.1866 0.0676 0.2549 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4599(5) 0.1060(3) 0.5774(4) 0.0419(13) Uani 1 1 d . . . . .
H22 H 0.5154 0.1116 0.6239 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4938(5) 0.1179(3) 0.4907(4) 0.0402(13) Uani 1 1 d . . . . .
H23 H 0.5722 0.1340 0.4775 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1233(5) -0.1915(3) 0.3290(4) 0.0402(14) Uani 1 1 d . . . . .
H24 H 0.1066 -0.2457 0.3264 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3438(5) 0.0428(4) 0.2062(4) 0.0511(16) Uani 1 1 d . . . . .
H25 H 0.3464 -0.0081 0.2307 0.061 Uiso 1 1 calc R U . . .
C26 C -0.1159(5) 0.2683(3) 0.4278(3) 0.0375(12) Uani 1 1 d . . . . .
C27 C 0.3393(5) 0.1910(4) 0.1340(4) 0.0485(16) Uani 1 1 d . . . . .
H27 H 0.3401 0.2413 0.1080 0.058 Uiso 1 1 calc R U . . .
C28 C -0.3772(5) 0.2077(4) 0.2915(4) 0.0577(19) Uani 1 1 d . . . . .
H28 H -0.4542 0.2246 0.2758 0.069 Uiso 1 1 calc R U . . .
C29 C -0.3312(5) 0.1383(4) 0.2565(4) 0.0551(18) Uani 1 1 d . . . . .
H29 H -0.3777 0.1075 0.2177 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2705(6) 0.1757(4) 0.2114(4) 0.0525(16) Uani 1 1 d . . . . .
C31 C 0.3438(5) 0.0857(3) 0.5952(4) 0.0394(13) Uani 1 1 d . . . . .
H31 H 0.3208 0.0784 0.6549 0.047 Uiso 1 1 calc R U . . .
C32 C -0.0779(7) 0.3809(4) 0.5227(4) 0.0572(18) Uani 1 1 d . . . . .
H32 H -0.1019 0.4277 0.5508 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4085(6) 0.0586(5) 0.1320(4) 0.0612(19) Uani 1 1 d . . . . .
H33 H 0.4553 0.0196 0.1049 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4039(6) 0.1313(4) 0.0985(5) 0.0535(17) Uani 1 1 d . . . . .
H34 H 0.4484 0.1419 0.0467 0.064 Uiso 1 1 calc R U . . .
C35 C -0.3462(6) 0.3240(4) 0.3925(5) 0.059(2) Uani 1 1 d . . . . .
H35 H -0.4231 0.3431 0.3804 0.071 Uiso 1 1 calc R U . . .
C36 C 0.0671(6) 0.2818(4) 0.4930(4) 0.0496(15) Uani 1 1 d . . . . .
H36 H 0.1446 0.2625 0.5028 0.060 Uiso 1 1 calc R U . . .
C37 C 0.0349(7) 0.3515(4) 0.5342(5) 0.0590(19) Uani 1 1 d . . . . .
H37 H 0.0903 0.3787 0.5699 0.071 Uiso 1 1 calc R U . . .
C38 C -0.2752(6) 0.3638(4) 0.4483(5) 0.0554(18) Uani 1 1 d . . . . .
H38 H -0.3039 0.4097 0.4757 0.067 Uiso 1 1 calc R U . . .
C39 C 0.0426(5) -0.0115(3) 0.1964(3) 0.0383(13) Uani 1 1 d . . . . .
H39A H -0.0064 -0.0439 0.1576 0.046 Uiso 1 1 calc R U . . .
H39B H -0.0057 0.0301 0.2216 0.046 Uiso 1 1 calc R U . . .
H39C H 0.1076 0.0113 0.1623 0.046 Uiso 1 1 calc R U . . .
C41 C 0.0920(4) -0.0607(3) 0.2693(3) 0.0340(12) Uani 1 1 d . . . . .
C43 C 0.2585(5) 0.0753(3) 0.5288(4) 0.0344(12) Uani 1 1 d . . . . .
B42 B 0.3008(8) 0.4298(6) 0.3655(6) 0.072(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 2.035(4) . ?
Cu1 N6 2.085(4) . ?
Cu1 P2 2.1965(14) . ?
P2 C7 1.838(5) . ?
P2 C17 1.840(5) . ?
P2 C13 1.841(5) . ?
F4 B42 1.290(12) . ?
F5 B42 1.285(12) . ?
F14 B42 1.375(10) . ?
F16 B42 1.318(8) . ?
N3 C21 1.354(7) . ?
N3 C11 1.391(7) . ?
N6 C36 1.310(7) . ?
N6 C26 1.369(7) . ?
C7 C12 1.415(7) . ?
C7 C41 1.431(7) . ?
C8 C30 1.458(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C26 1.419(8) . ?
C9 C32 1.435(10) . ?
C9 C38 1.436(9) . ?
C10 C13 1.399(7) . ?
C10 C23 1.402(7) . ?
C10 H10 0.9500 . ?
C11 C20 1.423(7) . ?
C11 C26 1.434(8) . ?
C12 C15 1.412(7) . ?
C12 H12 0.9500 . ?
C13 C43 1.430(7) . ?
C15 C24 1.397(8) . ?
C15 H15 0.9500 . ?
C17 C30 1.407(8) . ?
C17 C25 1.427(8) . ?
C18 C24 1.377(8) . ?
C18 C41 1.419(7) . ?
C18 H18 0.9500 . ?
C19 C43 1.501(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C28 1.419(9) . ?
C20 C35 1.457(10) . ?
C21 C29 1.407(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(8) . ?
C22 C31 1.386(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C33 1.370(8) . ?
C25 H25 0.9500 . ?
C27 C34 1.373(9) . ?
C27 C30 1.432(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.407(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C43 1.405(8) . ?
C31 H31 0.9500 . ?
C32 C37 1.385(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.349(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C38 1.350(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C41 1.501(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 N6 82.73(18) . . ?
N3 Cu1 P2 147.04(14) . . ?
N6 Cu1 P2 130.07(13) . . ?
C7 P2 C17 103.6(2) . . ?
C7 P2 C13 104.9(2) . . ?
C17 P2 C13 105.0(2) . . ?
C7 P2 Cu1 114.79(16) . . ?
C17 P2 Cu1 114.93(18) . . ?
C13 P2 Cu1 112.51(17) . . ?
C21 N3 C11 118.3(5) . . ?
C21 N3 Cu1 130.2(4) . . ?
C11 N3 Cu1 111.3(4) . . ?
C36 N6 C26 118.9(5) . . ?
C36 N6 Cu1 130.9(4) . . ?
C26 N6 Cu1 110.1(3) . . ?
C12 C7 C41 120.3(5) . . ?
C12 C7 P2 120.3(4) . . ?
C41 C7 P2 119.3(4) . . ?
C30 C8 H8A 109.5 . . ?
C30 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C30 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C9 C32 118.2(6) . . ?
C26 C9 C38 119.1(6) . . ?
C32 C9 C38 122.7(6) . . ?
C13 C10 C23 122.0(5) . . ?
C13 C10 H10 119.0 . . ?
C23 C10 H10 119.0 . . ?
N3 C11 C20 122.6(5) . . ?
N3 C11 C26 117.4(5) . . ?
C20 C11 C26 120.0(5) . . ?
C15 C12 C7 120.8(5) . . ?
C15 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C10 C13 C43 118.2(5) . . ?
C10 C13 P2 120.5(4) . . ?
C43 C13 P2 121.3(4) . . ?
C24 C15 C12 118.4(5) . . ?
C24 C15 H15 120.8 . . ?
C12 C15 H15 120.8 . . ?
C30 C17 C25 118.3(5) . . ?
C30 C17 P2 122.4(5) . . ?
C25 C17 P2 119.3(4) . . ?
C24 C18 C41 122.4(5) . . ?
C24 C18 H18 118.8 . . ?
C41 C18 H18 118.8 . . ?
C43 C19 H19A 109.5 . . ?
C43 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C43 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C20 C11 117.7(6) . . ?
C28 C20 C35 124.0(6) . . ?
C11 C20 C35 118.3(6) . . ?
N3 C21 C29 122.3(7) . . ?
N3 C21 H21 118.8 . . ?
C29 C21 H21 118.8 . . ?
C23 C22 C31 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C31 C22 H22 120.5 . . ?
C22 C23 C10 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
C10 C23 H23 120.1 . . ?
C18 C24 C15 121.2(5) . . ?
C18 C24 H24 119.4 . . ?
C15 C24 H24 119.4 . . ?
C33 C25 C17 122.0(7) . . ?
C33 C25 H25 119.0 . . ?
C17 C25 H25 119.0 . . ?
N6 C26 C9 121.8(5) . . ?
N6 C26 C11 118.3(5) . . ?
C9 C26 C11 119.9(5) . . ?
C34 C27 C30 118.3(6) . . ?
C34 C27 H27 120.8 . . ?
C30 C27 H27 120.8 . . ?
C29 C28 C20 119.2(6) . . ?
C29 C28 H28 120.4 . . ?
C20 C28 H28 120.4 . . ?
C28 C29 C21 119.9(6) . . ?
C28 C29 H29 120.1 . . ?
C21 C29 H29 120.1 . . ?
C17 C30 C27 118.8(6) . . ?
C17 C30 C8 121.8(6) . . ?
C27 C30 C8 119.4(6) . . ?
C22 C31 C43 122.9(5) . . ?
C22 C31 H31 118.6 . . ?
C43 C31 H31 118.6 . . ?
C37 C32 C9 117.6(6) . . ?
C37 C32 H32 121.2 . . ?
C9 C32 H32 121.2 . . ?
C34 C33 C25 118.1(7) . . ?
C34 C33 H33 120.9 . . ?
C25 C33 H33 120.9 . . ?
C33 C34 C27 124.5(6) . . ?
C33 C34 H34 117.8 . . ?
C27 C34 H34 117.8 . . ?
C38 C35 C20 121.3(6) . . ?
C38 C35 H35 119.4 . . ?
C20 C35 H35 119.4 . . ?
N6 C36 C37 123.6(6) . . ?
N6 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C32 C37 C36 119.9(7) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C38 C9 121.4(6) . . ?
C35 C38 H38 119.3 . . ?
C9 C38 H38 119.3 . . ?
C41 C39 H39A 109.5 . . ?
C41 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C41 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C41 C18 116.7(5) . . ?
C7 C41 C39 123.7(5) . . ?
C18 C41 C39 119.6(5) . . ?
C31 C43 C13 118.0(5) . . ?
C31 C43 C19 120.3(5) . . ?
C13 C43 C19 121.7(5) . . ?
F5 B42 F4 112.6(8) . . ?
F5 B42 F16 115.3(8) . . ?
F4 B42 F16 97.1(9) . . ?
F5 B42 F14 116.9(9) . . ?
F4 B42 F14 105.7(9) . . ?
F16 B42 F14 107.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 P2 C7 C12 114.0(4) . . . . ?
C13 P2 C7 C12 4.1(4) . . . . ?
Cu1 P2 C7 C12 -119.9(4) . . . . ?
C17 P2 C7 C41 -68.2(4) . . . . ?
C13 P2 C7 C41 -178.1(4) . . . . ?
Cu1 P2 C7 C41 57.9(4) . . . . ?
C21 N3 C11 C20 -0.4(7) . . . . ?
Cu1 N3 C11 C20 174.8(4) . . . . ?
C21 N3 C11 C26 -179.8(5) . . . . ?
Cu1 N3 C11 C26 -4.7(5) . . . . ?
C41 C7 C12 C15 -0.7(7) . . . . ?
P2 C7 C12 C15 177.2(4) . . . . ?
C23 C10 C13 C43 -2.1(8) . . . . ?
C23 C10 C13 P2 178.1(4) . . . . ?
C7 P2 C13 C10 105.2(4) . . . . ?
C17 P2 C13 C10 -3.6(5) . . . . ?
Cu1 P2 C13 C10 -129.3(4) . . . . ?
C7 P2 C13 C43 -74.6(4) . . . . ?
C17 P2 C13 C43 176.6(4) . . . . ?
Cu1 P2 C13 C43 50.9(4) . . . . ?
C7 C12 C15 C24 -2.4(7) . . . . ?
C7 P2 C17 C30 155.2(5) . . . . ?
C13 P2 C17 C30 -95.0(5) . . . . ?
Cu1 P2 C17 C30 29.2(5) . . . . ?
C7 P2 C17 C25 -25.4(5) . . . . ?
C13 P2 C17 C25 84.4(5) . . . . ?
Cu1 P2 C17 C25 -151.4(4) . . . . ?
N3 C11 C20 C28 -0.6(8) . . . . ?
C26 C11 C20 C28 178.8(5) . . . . ?
N3 C11 C20 C35 179.2(5) . . . . ?
C26 C11 C20 C35 -1.4(7) . . . . ?
C11 N3 C21 C29 0.7(8) . . . . ?
Cu1 N3 C21 C29 -173.4(4) . . . . ?
C31 C22 C23 C10 -2.6(9) . . . . ?
C13 C10 C23 C22 3.2(9) . . . . ?
C41 C18 C24 C15 0.7(8) . . . . ?
C12 C15 C24 C18 2.5(7) . . . . ?
C30 C17 C25 C33 -0.5(9) . . . . ?
P2 C17 C25 C33 -179.8(5) . . . . ?
C36 N6 C26 C9 0.2(8) . . . . ?
Cu1 N6 C26 C9 -176.9(4) . . . . ?
C36 N6 C26 C11 178.5(5) . . . . ?
Cu1 N6 C26 C11 1.4(6) . . . . ?
C32 C9 C26 N6 -0.2(8) . . . . ?
C38 C9 C26 N6 178.8(5) . . . . ?
C32 C9 C26 C11 -178.5(5) . . . . ?
C38 C9 C26 C11 0.4(8) . . . . ?
N3 C11 C26 N6 2.2(7) . . . . ?
C20 C11 C26 N6 -177.3(5) . . . . ?
N3 C11 C26 C9 -179.4(5) . . . . ?
C20 C11 C26 C9 1.1(7) . . . . ?
C11 C20 C28 C29 1.3(8) . . . . ?
C35 C20 C28 C29 -178.5(5) . . . . ?
C20 C28 C29 C21 -1.0(9) . . . . ?
N3 C21 C29 C28 0.0(9) . . . . ?
C25 C17 C30 C27 0.2(8) . . . . ?
P2 C17 C30 C27 179.5(4) . . . . ?
C25 C17 C30 C8 -179.9(6) . . . . ?
P2 C17 C30 C8 -0.5(9) . . . . ?
C34 C27 C30 C17 0.4(9) . . . . ?
C34 C27 C30 C8 -179.5(6) . . . . ?
C23 C22 C31 C43 1.1(9) . . . . ?
C26 C9 C32 C37 0.6(9) . . . . ?
C38 C9 C32 C37 -178.3(6) . . . . ?
C17 C25 C33 C34 0.2(9) . . . . ?
C25 C33 C34 C27 0.5(10) . . . . ?
C30 C27 C34 C33 -0.8(10) . . . . ?
C28 C20 C35 C38 179.9(6) . . . . ?
C11 C20 C35 C38 0.1(8) . . . . ?
C26 N6 C36 C37 -0.6(9) . . . . ?
Cu1 N6 C36 C37 175.8(5) . . . . ?
C9 C32 C37 C36 -1.0(10) . . . . ?
N6 C36 C37 C32 1.0(11) . . . . ?
C20 C35 C38 C9 1.5(9) . . . . ?
C26 C9 C38 C35 -1.8(9) . . . . ?
C32 C9 C38 C35 177.1(6) . . . . ?
C12 C7 C41 C18 3.6(7) . . . . ?
P2 C7 C41 C18 -174.2(4) . . . . ?
C12 C7 C41 C39 -172.6(5) . . . . ?
P2 C7 C41 C39 9.5(6) . . . . ?
C24 C18 C41 C7 -3.7(7) . . . . ?
C24 C18 C41 C39 172.7(5) . . . . ?
C22 C31 C43 C13 0.0(8) . . . . ?
C22 C31 C43 C19 -178.0(5) . . . . ?
C10 C13 C43 C31 0.5(7) . . . . ?
P2 C13 C43 C31 -179.7(4) . . . . ?
C10 C13 C43 C19 178.4(5) . . . . ?
P2 C13 C43 C19 -1.8(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Cu(phen)P(o-tol)3]BF4'
