# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1812207'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 B Cu F4 N O P2'
_chemical_formula_weight         858.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.987(5)
_cell_length_b                   13.145(6)
_cell_length_c                   16.023(7)
_cell_angle_alpha                96.187(19)
_cell_angle_beta                 94.340(19)
_cell_angle_gamma                106.60(2)
_cell_volume                     2191.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6494
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.95

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28079
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8004
_reflns_number_gt                5233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Notepad
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+0.4097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8004
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2119
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.007

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
O1 O 0.3873(3) 0.3170(3) 0.1294(2) 0.0647(8) Uani 1 1 d . . . . .
N1 N 0.2181(5) 0.1263(3) 0.1221(3) 0.0855(7) Uani 1 1 d . . . . .
C6 C 0.3594(5) 0.2643(4) 0.0591(3) 0.0591(11) Uani 1 1 d . . . . .
C5 C 0.2710(6) 0.1527(4) 0.0508(3) 0.0855(7) Uani 1 1 d . . . . .
C7 C 0.4133(8) 0.3125(5) -0.0143(4) 0.1073(10) Uani 1 1 d . . . . .
C8 C 0.3373(8) 0.3011(5) -0.0908(4) 0.1073(10) Uani 1 1 d . . . . .
H8 H 0.251617 0.260852 -0.098044 0.129 Uiso 1 1 calc R U . . .
C1 C 0.1428(6) 0.0263(4) 0.1203(3) 0.0855(7) Uani 1 1 d . . . . .
H1 H 0.107342 0.007652 0.169381 0.103 Uiso 1 1 calc R U . . .
C12 C 0.5415(8) 0.3759(5) -0.0033(4) 0.1073(10) Uani 1 1 d . . . . .
H12 H 0.589879 0.386314 0.048826 0.129 Uiso 1 1 calc R U . . .
C4 C 0.2476(6) 0.0783(4) -0.0213(3) 0.0855(7) Uani 1 1 d . . . . .
H4 H 0.285470 0.097007 -0.069621 0.103 Uiso 1 1 calc R U . . .
C9 C 0.3959(8) 0.3532(5) -0.1568(4) 0.1073(10) Uani 1 1 d . . . . .
H9 H 0.348685 0.349860 -0.208283 0.129 Uiso 1 1 calc R U . . .
C11 C 0.5961(8) 0.4229(5) -0.0704(4) 0.1073(10) Uani 1 1 d . . . . .
H11 H 0.681562 0.463506 -0.064230 0.129 Uiso 1 1 calc R U . . .
C10 C 0.5241(8) 0.4089(5) -0.1434(4) 0.1073(10) Uani 1 1 d . . . . .
H10 H 0.562676 0.438683 -0.188393 0.129 Uiso 1 1 calc R U . . .
C3 C 0.1675(6) -0.0240(4) -0.0205(3) 0.0855(7) Uani 1 1 d . . . . .
H3 H 0.149999 -0.074422 -0.068648 0.103 Uiso 1 1 calc R U . . .
C2 C 0.1141(6) -0.0506(4) 0.0515(3) 0.0855(7) Uani 1 1 d . . . . .
H2 H 0.059932 -0.118871 0.053533 0.103 Uiso 1 1 calc R U . . .
Cu1 Cu 0.28045(5) 0.23776(4) 0.22782(3) 0.0508(2) Uani 1 1 d . . . . .
P2 P 0.13507(10) 0.32201(9) 0.25873(7) 0.0504(3) Uani 1 1 d . . . . .
P1 P 0.42957(10) 0.21296(9) 0.32030(6) 0.0470(3) Uani 1 1 d . . . . .
C131 C 0.3831(4) 0.1865(3) 0.4247(2) 0.0501(10) Uani 1 1 d . . . . .
C121 C 0.5734(4) 0.3299(3) 0.3425(3) 0.0499(10) Uani 1 1 d . . . . .
C231 C 0.0418(4) 0.2652(4) 0.3410(3) 0.0601(11) Uani 1 1 d . . . . .
C221 C 0.2005(4) 0.4653(4) 0.2939(3) 0.0551(11) Uani 1 1 d . . . . .
C111 C 0.4881(4) 0.1004(3) 0.2835(2) 0.0517(10) Uani 1 1 d . . . . .
C132 C 0.3121(5) 0.2450(4) 0.4634(3) 0.0639(12) Uani 1 1 d . . . . .
H132 H 0.290641 0.297461 0.436090 0.077 Uiso 1 1 calc R U . . .
C211 C 0.0186(4) 0.3165(4) 0.1701(3) 0.0588(11) Uani 1 1 d . . . . .
C134 C 0.3014(5) 0.1498(4) 0.5820(3) 0.0734(14) Uani 1 1 d . . . . .
H134 H 0.273614 0.136755 0.634347 0.088 Uiso 1 1 calc R U . . .
C216 C 0.0659(5) 0.3430(4) 0.0940(3) 0.0744(14) Uani 1 1 d . . . . .
H216 H 0.153362 0.361630 0.090092 0.089 Uiso 1 1 calc R U . . .
C113 C 0.6518(6) 0.0200(5) 0.2507(4) 0.0860(18) Uani 1 1 d . . . . .
H113 H 0.738037 0.025513 0.250133 0.103 Uiso 1 1 calc R U . . .
C226 C 0.3257(5) 0.5058(4) 0.3317(3) 0.0633(12) Uani 1 1 d . . . . .
H226 H 0.373918 0.459099 0.339417 0.076 Uiso 1 1 calc R U . . .
C112 C 0.6162(5) 0.1089(4) 0.2820(3) 0.0636(12) Uani 1 1 d . . . . .
H112 H 0.678067 0.173640 0.301732 0.076 Uiso 1 1 calc R U . . .
C212 C -0.1118(5) 0.2865(5) 0.1733(3) 0.0789(15) Uani 1 1 d . . . . .
H212 H -0.144243 0.267703 0.223276 0.095 Uiso 1 1 calc R U . . .
C236 C 0.0200(5) 0.1567(5) 0.3473(3) 0.0809(15) Uani 1 1 d . . . . .
H236 H 0.049761 0.114989 0.307835 0.097 Uiso 1 1 calc R U . . .
C116 C 0.3963(6) 0.0034(4) 0.2537(3) 0.0763(14) Uani 1 1 d . . . . .
H116 H 0.309807 -0.003243 0.254238 0.092 Uiso 1 1 calc R U . . .
C133 C 0.2719(5) 0.2278(4) 0.5419(3) 0.0693(13) Uani 1 1 d . . . . .
H133 H 0.225197 0.269086 0.567166 0.083 Uiso 1 1 calc R U . . .
C136 C 0.4101(6) 0.1079(5) 0.4663(3) 0.0867(18) Uani 1 1 d . . . . .
H136 H 0.455078 0.065019 0.441131 0.104 Uiso 1 1 calc R U . . .
C125 C 0.7320(6) 0.4725(5) 0.2911(4) 0.0887(17) Uani 1 1 d . . . . .
H125 H 0.764714 0.505565 0.245751 0.106 Uiso 1 1 calc R U . . .
C126 C 0.6250(5) 0.3829(4) 0.2772(3) 0.0744(14) Uani 1 1 d . . . . .
H126 H 0.586670 0.357666 0.222180 0.089 Uiso 1 1 calc R U . . .
C225 C 0.3799(6) 0.6143(5) 0.3582(3) 0.0819(16) Uani 1 1 d . . . . .
H225 H 0.463559 0.639748 0.384030 0.098 Uiso 1 1 calc R U . . .
C114 C 0.5620(8) -0.0750(5) 0.2210(4) 0.0911(19) Uani 1 1 d . . . . .
H114 H 0.586737 -0.133617 0.199410 0.109 Uiso 1 1 calc R U . . .
C222 C 0.1335(6) 0.5386(4) 0.2833(3) 0.0809(15) Uani 1 1 d . . . . .
H222 H 0.049484 0.514289 0.258004 0.097 Uiso 1 1 calc R U . . .
C232 C -0.0044(5) 0.3256(5) 0.4006(3) 0.0841(16) Uani 1 1 d . . . . .
H232 H 0.006360 0.397875 0.397489 0.101 Uiso 1 1 calc R U . . .
C124 C 0.7891(6) 0.5118(4) 0.3712(5) 0.0900(18) Uani 1 1 d . . . . .
H124 H 0.860831 0.571682 0.381403 0.108 Uiso 1 1 calc R U . . .
C135 C 0.3708(7) 0.0920(5) 0.5453(3) 0.097(2) Uani 1 1 d . . . . .
H135 H 0.392863 0.040451 0.573429 0.116 Uiso 1 1 calc R U . . .
C224 C 0.3119(8) 0.6831(5) 0.3465(4) 0.099(2) Uani 1 1 d . . . . .
H224 H 0.349254 0.756015 0.363740 0.119 Uiso 1 1 calc R U . . .
C115 C 0.4363(9) -0.0835(5) 0.2231(4) 0.100(2) Uani 1 1 d . . . . .
H115 H 0.375481 -0.148952 0.203733 0.120 Uiso 1 1 calc R U . . .
C235 C -0.0444(7) 0.1094(6) 0.4104(5) 0.110(2) Uani 1 1 d . . . . .
H235 H -0.060071 0.036329 0.412094 0.132 Uiso 1 1 calc R U . . .
C215 C -0.0180(7) 0.3414(5) 0.0247(4) 0.0962(19) Uani 1 1 d . . . . .
H215 H 0.013179 0.360532 -0.025574 0.115 Uiso 1 1 calc R U . . .
C123 C 0.7384(7) 0.4613(6) 0.4357(4) 0.114(2) Uani 1 1 d . . . . .
H123 H 0.775660 0.487710 0.490728 0.136 Uiso 1 1 calc R U . . .
C122 C 0.6319(6) 0.3708(5) 0.4215(3) 0.097(2) Uani 1 1 d . . . . .
H122 H 0.600374 0.337774 0.467197 0.116 Uiso 1 1 calc R U . . .
C214 C -0.1459(7) 0.3120(6) 0.0298(5) 0.111(2) Uani 1 1 d . . . . .
H214 H -0.201213 0.310884 -0.017389 0.133 Uiso 1 1 calc R U . . .
C223 C 0.1883(8) 0.6465(5) 0.3095(4) 0.101(2) Uani 1 1 d . . . . .
H223 H 0.141476 0.694287 0.302116 0.122 Uiso 1 1 calc R U . . .
C234 C -0.0844(7) 0.1691(8) 0.4693(5) 0.116(3) Uani 1 1 d . . . . .
H234 H -0.124308 0.137784 0.513292 0.139 Uiso 1 1 calc R U . . .
C213 C -0.1953(7) 0.2840(6) 0.1030(5) 0.114(2) Uani 1 1 d . . . . .
H213 H -0.283095 0.263741 0.105482 0.136 Uiso 1 1 calc R U . . .
C233 C -0.0669(7) 0.2768(7) 0.4652(4) 0.113(2) Uani 1 1 d . . . . .
H233 H -0.096964 0.316969 0.505567 0.135 Uiso 1 1 calc R U . . .
F2 F 0.8912(5) 0.8877(4) 0.2269(3) 0.1487(16) Uani 1 1 d . . . . .
F3 F 0.9913(7) 0.7788(5) 0.1787(3) 0.192(3) Uani 1 1 d . . . . .
F4 F 1.0777(6) 0.8871(5) 0.2898(4) 0.181(2) Uani 1 1 d . . . . .
F1 F 0.9078(6) 0.7535(4) 0.2969(3) 0.163(2) Uani 1 1 d . . . . .
B1 B 0.9625(9) 0.8228(7) 0.2479(5) 0.095(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.224(5) . ?
O1 Cu1 2.211(3) . ?
N1 C1 1.334(7) . ?
N1 C5 1.355(7) . ?
N1 Cu1 2.049(4) . ?
C6 C7 1.479(7) . ?
C6 C5 1.496(7) . ?
C5 C4 1.388(7) . ?
C7 C8 1.398(10) . ?
C7 C12 1.404(10) . ?
C8 C9 1.419(8) . ?
C8 H8 0.9300 . ?
C1 C2 1.364(7) . ?
C1 H1 0.9300 . ?
C12 C11 1.387(8) . ?
C12 H12 0.9300 . ?
C4 C3 1.383(7) . ?
C4 H4 0.9300 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9300 . ?
C11 C10 1.326(10) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C3 C2 1.367(7) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
Cu1 P1 2.2425(14) . ?
Cu1 P2 2.2440(14) . ?
P2 C211 1.820(5) . ?
P2 C221 1.822(5) . ?
P2 C231 1.823(4) . ?
P1 C131 1.825(4) . ?
P1 C111 1.834(4) . ?
P1 C121 1.842(4) . ?
C131 C136 1.376(6) . ?
C131 C132 1.378(6) . ?
C121 C122 1.356(7) . ?
C121 C126 1.387(6) . ?
C231 C232 1.393(7) . ?
C231 C236 1.394(7) . ?
C221 C222 1.386(7) . ?
C221 C226 1.388(6) . ?
C111 C112 1.381(6) . ?
C111 C116 1.389(7) . ?
C132 C133 1.384(6) . ?
C132 H132 0.9300 . ?
C211 C212 1.380(7) . ?
C211 C216 1.400(6) . ?
C134 C135 1.344(7) . ?
C134 C133 1.369(7) . ?
C134 H134 0.9300 . ?
C216 C215 1.383(8) . ?
C216 H216 0.9300 . ?
C113 C114 1.363(9) . ?
C113 C112 1.391(7) . ?
C113 H113 0.9300 . ?
C226 C225 1.384(7) . ?
C226 H226 0.9300 . ?
C112 H112 0.9300 . ?
C212 C213 1.390(8) . ?
C212 H212 0.9300 . ?
C236 C235 1.379(8) . ?
C236 H236 0.9300 . ?
C116 C115 1.393(8) . ?
C116 H116 0.9300 . ?
C133 H133 0.9300 . ?
C136 C135 1.386(7) . ?
C136 H136 0.9300 . ?
C125 C124 1.363(8) . ?
C125 C126 1.390(7) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C225 C224 1.346(9) . ?
C225 H225 0.9300 . ?
C114 C115 1.357(10) . ?
C114 H114 0.9300 . ?
C222 C223 1.377(8) . ?
C222 H222 0.9300 . ?
C232 C233 1.398(8) . ?
C232 H232 0.9300 . ?
C124 C123 1.358(9) . ?
C124 H124 0.9300 . ?
C135 H135 0.9300 . ?
C224 C223 1.368(10) . ?
C224 H224 0.9300 . ?
C115 H115 0.9300 . ?
C235 C234 1.342(10) . ?
C235 H235 0.9300 . ?
C215 C214 1.358(10) . ?
C215 H215 0.9300 . ?
C123 C122 1.393(8) . ?
C123 H123 0.9300 . ?
C122 H122 0.9300 . ?
C214 C213 1.371(10) . ?
C214 H214 0.9300 . ?
C223 H223 0.9300 . ?
C234 C233 1.383(10) . ?
C234 H234 0.9300 . ?
C213 H213 0.9300 . ?
C233 H233 0.9300 . ?
F2 B1 1.362(8) . ?
F3 B1 1.297(9) . ?
F4 B1 1.381(10) . ?
F1 B1 1.311(8) . ?

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
C6 O1 Cu1 113.7(3) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Cu1 125.5(4) . . ?
C5 N1 Cu1 116.5(4) . . ?
O1 C6 C7 119.4(5) . . ?
O1 C6 C5 118.3(4) . . ?
C7 C6 C5 122.3(5) . . ?
N1 C5 C4 121.1(5) . . ?
N1 C5 C6 114.4(4) . . ?
C4 C5 C6 124.5(5) . . ?
C8 C7 C12 120.7(6) . . ?
C8 C7 C6 121.3(7) . . ?
C12 C7 C6 117.9(6) . . ?
C7 C8 C9 117.4(8) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 H8 121.3 . . ?
N1 C1 C2 124.7(5) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C11 C12 C7 119.9(7) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C10 C9 C8 118.8(7) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C11 C12 118.8(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C10 C9 124.2(6) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
N1 Cu1 O1 76.65(16) . . ?
N1 Cu1 P1 116.76(15) . . ?
O1 Cu1 P1 105.07(9) . . ?
N1 Cu1 P2 111.95(15) . . ?
O1 Cu1 P2 107.63(9) . . ?
P1 Cu1 P2 125.94(5) . . ?
C211 P2 C221 102.7(2) . . ?
C211 P2 C231 105.5(2) . . ?
C221 P2 C231 106.6(2) . . ?
C211 P2 Cu1 114.32(15) . . ?
C221 P2 Cu1 114.90(15) . . ?
C231 P2 Cu1 111.93(16) . . ?
C131 P1 C111 104.03(18) . . ?
C131 P1 C121 104.03(19) . . ?
C111 P1 C121 105.0(2) . . ?
C131 P1 Cu1 116.64(14) . . ?
C111 P1 Cu1 113.36(14) . . ?
C121 P1 Cu1 112.59(14) . . ?
C136 C131 C132 117.2(4) . . ?
C136 C131 P1 123.9(3) . . ?
C132 C131 P1 118.8(3) . . ?
C122 C121 C126 116.5(5) . . ?
C122 C121 P1 123.2(4) . . ?
C126 C121 P1 120.3(3) . . ?
C232 C231 C236 117.9(5) . . ?
C232 C231 P2 123.4(4) . . ?
C236 C231 P2 118.6(4) . . ?
C222 C221 C226 116.9(5) . . ?
C222 C221 P2 123.8(4) . . ?
C226 C221 P2 119.3(4) . . ?
C112 C111 C116 119.8(4) . . ?
C112 C111 P1 123.4(4) . . ?
C116 C111 P1 116.8(4) . . ?
C131 C132 C133 121.8(4) . . ?
C131 C132 H132 119.1 . . ?
C133 C132 H132 119.1 . . ?
C212 C211 C216 118.8(4) . . ?
C212 C211 P2 124.0(4) . . ?
C216 C211 P2 117.1(4) . . ?
C135 C134 C133 119.5(4) . . ?
C135 C134 H134 120.3 . . ?
C133 C134 H134 120.2 . . ?
C215 C216 C211 119.7(5) . . ?
C215 C216 H216 120.1 . . ?
C211 C216 H216 120.2 . . ?
C114 C113 C112 120.8(6) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C225 C226 C221 121.2(5) . . ?
C225 C226 H226 119.4 . . ?
C221 C226 H226 119.4 . . ?
C111 C112 C113 119.5(5) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.2 . . ?
C211 C212 C213 120.9(6) . . ?
C211 C212 H212 119.5 . . ?
C213 C212 H212 119.5 . . ?
C235 C236 C231 121.8(6) . . ?
C235 C236 H236 119.1 . . ?
C231 C236 H236 119.1 . . ?
C111 C116 C115 118.8(6) . . ?
C111 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C134 C133 C132 119.6(4) . . ?
C134 C133 H133 120.2 . . ?
C132 C133 H133 120.2 . . ?
C131 C136 C135 120.6(5) . . ?
C131 C136 H136 119.7 . . ?
C135 C136 H136 119.7 . . ?
C124 C125 C126 120.1(5) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 122.3(5) . . ?
C125 C126 H126 118.9 . . ?
C121 C126 H126 118.9 . . ?
C224 C225 C226 120.1(6) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C115 C114 C113 119.7(5) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C223 C222 C221 121.5(6) . . ?
C223 C222 H222 119.2 . . ?
C221 C222 H222 119.2 . . ?
C231 C232 C233 119.5(6) . . ?
C231 C232 H232 120.3 . . ?
C233 C232 H232 120.3 . . ?
C123 C124 C125 118.1(6) . . ?
C123 C124 H124 120.9 . . ?
C125 C124 H124 120.9 . . ?
C134 C135 C136 121.2(5) . . ?
C134 C135 H135 119.4 . . ?
C136 C135 H135 119.4 . . ?
C225 C224 C223 120.5(6) . . ?
C225 C224 H224 119.8 . . ?
C223 C224 H224 119.7 . . ?
C114 C115 C116 121.4(6) . . ?
C114 C115 H115 119.3 . . ?
C116 C115 H115 119.3 . . ?
C234 C235 C236 119.8(7) . . ?
C234 C235 H235 120.1 . . ?
C236 C235 H235 120.1 . . ?
C214 C215 C216 120.2(6) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C124 C123 C122 121.7(6) . . ?
C124 C123 H123 119.1 . . ?
C122 C123 H123 119.1 . . ?
C121 C122 C123 121.3(5) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 H122 119.3 . . ?
C215 C214 C213 121.6(6) . . ?
C215 C214 H214 119.2 . . ?
C213 C214 H214 119.2 . . ?
C224 C223 C222 119.7(6) . . ?
C224 C223 H223 120.2 . . ?
C222 C223 H223 120.1 . . ?
C235 C234 C233 120.6(6) . . ?
C235 C234 H234 119.7 . . ?
C233 C234 H234 119.7 . . ?
C214 C213 C212 118.8(6) . . ?
C214 C213 H213 120.6 . . ?
C212 C213 H213 120.6 . . ?
C234 C233 C232 120.4(6) . . ?
C234 C233 H233 119.8 . . ?
C232 C233 H233 119.8 . . ?
F3 B1 F1 113.6(7) . . ?
F3 B1 F2 108.2(7) . . ?
F1 B1 F2 113.1(7) . . ?
F3 B1 F4 105.1(7) . . ?
F1 B1 F4 108.6(7) . . ?
F2 B1 F4 107.8(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
Cu1 O1 C6 C7 173.4(4) . . . . ?
Cu1 O1 C6 C5 -6.4(5) . . . . ?
C1 N1 C5 C4 -0.1(9) . . . . ?
Cu1 N1 C5 C4 171.9(5) . . . . ?
C1 N1 C5 C6 -177.0(5) . . . . ?
Cu1 N1 C5 C6 -5.0(7) . . . . ?
O1 C6 C5 N1 7.8(7) . . . . ?
C7 C6 C5 N1 -172.0(5) . . . . ?
O1 C6 C5 C4 -169.0(6) . . . . ?
C7 C6 C5 C4 11.2(9) . . . . ?
O1 C6 C7 C8 -136.0(6) . . . . ?
C5 C6 C7 C8 43.9(8) . . . . ?
O1 C6 C7 C12 40.2(7) . . . . ?
C5 C6 C7 C12 -139.9(6) . . . . ?
C12 C7 C8 C9 1.7(9) . . . . ?
C6 C7 C8 C9 177.8(5) . . . . ?
C5 N1 C1 C2 -0.9(10) . . . . ?
Cu1 N1 C1 C2 -172.1(5) . . . . ?
C8 C7 C12 C11 -3.7(9) . . . . ?
C6 C7 C12 C11 -179.9(5) . . . . ?
N1 C5 C4 C3 1.0(10) . . . . ?
C6 C5 C4 C3 177.6(6) . . . . ?
C7 C8 C9 C10 2.0(9) . . . . ?
C7 C12 C11 C10 1.7(9) . . . . ?
C12 C11 C10 C9 2.3(10) . . . . ?
C8 C9 C10 C11 -4.2(10) . . . . ?
C5 C4 C3 C2 -0.9(9) . . . . ?
N1 C1 C2 C3 0.9(10) . . . . ?
C4 C3 C2 C1 0.0(9) . . . . ?
C111 P1 C131 C136 9.5(5) . . . . ?
C121 P1 C131 C136 -100.2(5) . . . . ?
Cu1 P1 C131 C136 135.1(4) . . . . ?
C111 P1 C131 C132 -167.6(4) . . . . ?
C121 P1 C131 C132 82.6(4) . . . . ?
Cu1 P1 C131 C132 -42.0(4) . . . . ?
C131 P1 C121 C122 7.5(5) . . . . ?
C111 P1 C121 C122 -101.5(5) . . . . ?
Cu1 P1 C121 C122 134.7(4) . . . . ?
C131 P1 C121 C126 -170.5(4) . . . . ?
C111 P1 C121 C126 80.5(4) . . . . ?
Cu1 P1 C121 C126 -43.3(4) . . . . ?
C211 P2 C231 C232 -88.5(5) . . . . ?
C221 P2 C231 C232 20.2(5) . . . . ?
Cu1 P2 C231 C232 146.6(4) . . . . ?
C211 P2 C231 C236 94.5(4) . . . . ?
C221 P2 C231 C236 -156.8(4) . . . . ?
Cu1 P2 C231 C236 -30.4(4) . . . . ?
C211 P2 C221 C222 27.8(4) . . . . ?
C231 P2 C221 C222 -82.9(4) . . . . ?
Cu1 P2 C221 C222 152.5(4) . . . . ?
C211 P2 C221 C226 -150.5(3) . . . . ?
C231 P2 C221 C226 98.8(4) . . . . ?
Cu1 P2 C221 C226 -25.8(4) . . . . ?
C131 P1 C111 C112 -104.3(4) . . . . ?
C121 P1 C111 C112 4.7(4) . . . . ?
Cu1 P1 C111 C112 128.0(3) . . . . ?
C131 P1 C111 C116 77.6(4) . . . . ?
C121 P1 C111 C116 -173.4(4) . . . . ?
Cu1 P1 C111 C116 -50.1(4) . . . . ?
C136 C131 C132 C133 1.6(8) . . . . ?
P1 C131 C132 C133 178.9(4) . . . . ?
C221 P2 C211 C212 -104.6(4) . . . . ?
C231 P2 C211 C212 6.9(5) . . . . ?
Cu1 P2 C211 C212 130.3(4) . . . . ?
C221 P2 C211 C216 76.4(4) . . . . ?
C231 P2 C211 C216 -172.1(4) . . . . ?
Cu1 P2 C211 C216 -48.7(4) . . . . ?
C212 C211 C216 C215 1.7(8) . . . . ?
P2 C211 C216 C215 -179.3(4) . . . . ?
C222 C221 C226 C225 0.5(7) . . . . ?
P2 C221 C226 C225 179.0(4) . . . . ?
C116 C111 C112 C113 -0.1(7) . . . . ?
P1 C111 C112 C113 -178.2(3) . . . . ?
C114 C113 C112 C111 0.5(8) . . . . ?
C216 C211 C212 C213 -1.0(8) . . . . ?
P2 C211 C212 C213 -179.9(5) . . . . ?
C232 C231 C236 C235 -0.3(8) . . . . ?
P2 C231 C236 C235 176.8(5) . . . . ?
C112 C111 C116 C115 0.2(7) . . . . ?
P1 C111 C116 C115 178.4(4) . . . . ?
C135 C134 C133 C132 1.1(9) . . . . ?
C131 C132 C133 C134 -1.0(8) . . . . ?
C132 C131 C136 C135 -2.3(9) . . . . ?
P1 C131 C136 C135 -179.5(5) . . . . ?
C124 C125 C126 C121 -0.8(9) . . . . ?
C122 C121 C126 C125 0.8(8) . . . . ?
P1 C121 C126 C125 178.9(4) . . . . ?
C221 C226 C225 C224 -0.8(8) . . . . ?
C112 C113 C114 C115 -1.1(9) . . . . ?
C226 C221 C222 C223 -0.3(8) . . . . ?
P2 C221 C222 C223 -178.6(5) . . . . ?
C236 C231 C232 C233 1.7(8) . . . . ?
P2 C231 C232 C233 -175.3(5) . . . . ?
C126 C125 C124 C123 0.0(9) . . . . ?
C133 C134 C135 C136 -1.9(10) . . . . ?
C131 C136 C135 C134 2.6(11) . . . . ?
C226 C225 C224 C223 0.9(9) . . . . ?
C113 C114 C115 C116 1.2(9) . . . . ?
C111 C116 C115 C114 -0.7(9) . . . . ?
C231 C236 C235 C234 -2.1(10) . . . . ?
C211 C216 C215 C214 -1.4(9) . . . . ?
C125 C124 C123 C122 0.8(11) . . . . ?
C126 C121 C122 C123 -0.1(9) . . . . ?
P1 C121 C122 C123 -178.1(5) . . . . ?
C124 C123 C122 C121 -0.7(11) . . . . ?
C216 C215 C214 C213 0.4(11) . . . . ?
C225 C224 C223 C222 -0.6(10) . . . . ?
C221 C222 C223 C224 0.3(10) . . . . ?
C236 C235 C234 C233 3.0(12) . . . . ?
C215 C214 C213 C212 0.3(11) . . . . ?
C211 C212 C213 C214 0.0(10) . . . . ?
C235 C234 C233 C232 -1.6(12) . . . . ?
C231 C232 C233 C234 -0.8(10) . . . . ?

_refine_diff_density_max         1.357
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1812208'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H38 B Cu F4 N2 O P2 Ru0'
_chemical_formula_weight         859.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1690(7)
_cell_length_b                   13.8156(9)
_cell_length_c                   15.0939(9)
_cell_angle_alpha                83.627(2)
_cell_angle_beta                 69.883(2)
_cell_angle_gamma                71.108(2)
_cell_volume                     2069.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      26.75

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   psi-scans'
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27745
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         26.765
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8765
_reflns_number_gt                6472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+2.4921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8765
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26184(4) 0.69234(3) 0.26257(3) 0.03249(13) Uani 1 1 d . . . . .
P1 P 0.45443(8) 0.70958(6) 0.26987(6) 0.03023(19) Uani 1 1 d . . . . .
P2 P 0.08310(8) 0.82843(6) 0.25485(6) 0.03092(19) Uani 1 1 d . . . . .
N1 N 0.2878(3) 0.5957(2) 0.15703(18) 0.0358(6) Uani 1 1 d . . . . .
N2 N 0.2102(3) 0.5870(2) 0.36864(19) 0.0367(6) Uani 1 1 d . . . . .
O1 O 0.1125(3) 0.4203(2) 0.2701(2) 0.0663(8) Uani 1 1 d . . . . .
F1 F 0.4558(3) 0.3368(2) 0.2324(3) 0.0960(10) Uani 1 1 d . . . . .
C121 C 0.6010(3) 0.5954(2) 0.2504(2) 0.0312(6) Uani 1 1 d . . . . .
C211 C -0.0699(3) 0.8378(2) 0.3546(2) 0.0347(7) Uani 1 1 d . . . . .
C111 C 0.5283(3) 0.8004(2) 0.1905(2) 0.0343(7) Uani 1 1 d . . . . .
C221 C 0.0430(3) 0.8163(2) 0.1499(2) 0.0360(7) Uani 1 1 d . . . . .
C231 C 0.0907(3) 0.9591(2) 0.2474(2) 0.0327(7) Uani 1 1 d . . . . .
C131 C 0.4262(3) 0.7498(2) 0.3887(2) 0.0335(7) Uani 1 1 d . . . . .
C122 C 0.5869(3) 0.4992(3) 0.2538(2) 0.0401(8) Uani 1 1 d . . . . .
H122 H 0.502454 0.492304 0.266501 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1940(3) 0.4980(2) 0.3553(2) 0.0379(7) Uani 1 1 d . . . . .
C5 C 0.2427(3) 0.5145(2) 0.1683(2) 0.0389(7) Uani 1 1 d . . . . .
C132 C 0.4900(3) 0.6890(3) 0.4481(2) 0.0439(8) Uani 1 1 d . . . . .
H132 H 0.554141 0.626528 0.426808 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1800(4) 0.4760(3) 0.2642(3) 0.0428(8) Uani 1 1 d . . . . .
C236 C 0.2139(3) 0.9765(3) 0.2189(3) 0.0432(8) Uani 1 1 d . . . . .
H236 H 0.291937 0.921584 0.200665 0.052 Uiso 1 1 calc R U . . .
C124 C 0.8231(4) 0.4232(3) 0.2181(3) 0.0487(9) Uani 1 1 d . . . . .
H124 H 0.897847 0.365390 0.206914 0.058 Uiso 1 1 calc R U . . .
C136 C 0.3298(4) 0.8420(3) 0.4231(2) 0.0440(8) Uani 1 1 d . . . . .
H136 H 0.284496 0.883331 0.384432 0.053 Uiso 1 1 calc R U . . .
C232 C -0.0236(4) 1.0434(3) 0.2703(3) 0.0504(9) Uani 1 1 d . . . . .
H232 H -0.107377 1.033860 0.287585 0.060 Uiso 1 1 calc R U . . .
C216 C -0.0584(4) 0.8299(3) 0.4440(2) 0.0484(9) Uani 1 1 d . . . . .
H216 H 0.025330 0.817088 0.450282 0.058 Uiso 1 1 calc R U . . .
C212 C -0.1960(4) 0.8570(3) 0.3479(3) 0.0517(9) Uani 1 1 d . . . . .
H212 H -0.206901 0.863504 0.288970 0.062 Uiso 1 1 calc R U . . .
C116 C 0.5568(4) 0.8797(3) 0.2196(3) 0.0463(8) Uani 1 1 d . . . . .
H116 H 0.539328 0.888843 0.283486 0.056 Uiso 1 1 calc R U . . .
C126 C 0.7279(3) 0.6047(3) 0.2299(3) 0.0439(8) Uani 1 1 d . . . . .
H126 H 0.738606 0.669150 0.226649 0.053 Uiso 1 1 calc R U . . .
C226 C -0.0103(4) 0.7406(3) 0.1445(3) 0.0457(8) Uani 1 1 d . . . . .
H226 H -0.033782 0.700068 0.197056 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2088(4) 0.6029(3) 0.4551(2) 0.0465(9) Uani 1 1 d . . . . .
H11 H 0.216493 0.664916 0.466761 0.056 Uiso 1 1 calc R U . . .
C1 C 0.3354(4) 0.6278(3) 0.0685(2) 0.0441(8) Uani 1 1 d . . . . .
H1 H 0.366162 0.684256 0.059761 0.053 Uiso 1 1 calc R U . . .
C112 C 0.5560(4) 0.7887(3) 0.0952(3) 0.0502(9) Uani 1 1 d . . . . .
H112 H 0.536763 0.736190 0.074725 0.060 Uiso 1 1 calc R U . . .
C123 C 0.6981(4) 0.4128(3) 0.2383(3) 0.0484(9) Uani 1 1 d . . . . .
H123 H 0.688206 0.348119 0.241481 0.058 Uiso 1 1 calc R U . . .
C134 C 0.3652(4) 0.8130(4) 0.5720(3) 0.0567(10) Uani 1 1 d . . . . .
H134 H 0.345864 0.834545 0.632996 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1817(4) 0.4249(3) 0.4247(3) 0.0562(10) Uani 1 1 d . . . . .
H8 H 0.171700 0.363869 0.412686 0.067 Uiso 1 1 calc R U . . .
F3 F 0.6149(5) 0.1898(3) 0.2072(4) 0.1505(18) Uani 1 1 d . . . . .
C125 C 0.8382(3) 0.5186(3) 0.2145(3) 0.0497(9) Uani 1 1 d . . . . .
H125 H 0.922869 0.525028 0.201528 0.060 Uiso 1 1 calc R U . . .
C234 C 0.1085(4) 1.1565(3) 0.2413(3) 0.0529(10) Uani 1 1 d . . . . .
H234 H 0.114155 1.222405 0.239914 0.063 Uiso 1 1 calc R U . . .
C235 C 0.2225(4) 1.0749(3) 0.2170(3) 0.0514(9) Uani 1 1 d . . . . .
H235 H 0.305850 1.085206 0.199183 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2484(4) 0.4635(3) 0.0917(3) 0.0571(10) Uani 1 1 d . . . . .
H4 H 0.219606 0.405921 0.101066 0.068 Uiso 1 1 calc R U . . .
C135 C 0.3005(4) 0.8730(3) 0.5138(3) 0.0575(10) Uani 1 1 d . . . . .
H135 H 0.236074 0.935264 0.535653 0.069 Uiso 1 1 calc R U . . .
C133 C 0.4588(4) 0.7209(4) 0.5396(3) 0.0561(10) Uani 1 1 d . . . . .
H133 H 0.501926 0.679301 0.579337 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1966(4) 0.5337(4) 0.5273(3) 0.0603(11) Uani 1 1 d . . . . .
H10 H 0.196777 0.548461 0.585900 0.072 Uiso 1 1 calc R U . . .
C115 C 0.6115(4) 0.9455(3) 0.1536(3) 0.0622(11) Uani 1 1 d . . . . .
H115 H 0.630077 0.998710 0.173556 0.075 Uiso 1 1 calc R U . . .
C215 C -0.1697(5) 0.8407(3) 0.5237(3) 0.0596(11) Uani 1 1 d . . . . .
H215 H -0.160507 0.835648 0.583105 0.072 Uiso 1 1 calc R U . . .
C214 C -0.2930(5) 0.8589(3) 0.5156(3) 0.0623(12) Uani 1 1 d . . . . .
H214 H -0.367699 0.865902 0.569445 0.075 Uiso 1 1 calc R U . . .
C222 C 0.0814(5) 0.8733(3) 0.0699(3) 0.0575(10) Uani 1 1 d . . . . .
H222 H 0.119805 0.923369 0.071415 0.069 Uiso 1 1 calc R U . . .
C233 C -0.0147(4) 1.1410(3) 0.2677(3) 0.0628(12) Uani 1 1 d . . . . .
H233 H -0.092320 1.196524 0.283969 0.075 Uiso 1 1 calc R U . . .
C2 C 0.3415(4) 0.5827(3) -0.0098(3) 0.0549(10) Uani 1 1 d . . . . .
H2 H 0.374950 0.608054 -0.069815 0.066 Uiso 1 1 calc R U . . .
F4 F 0.4990(6) 0.2356(4) 0.1139(3) 0.162(2) Uani 1 1 d . . . . .
C213 C -0.3063(4) 0.8666(4) 0.4290(3) 0.0667(12) Uani 1 1 d . . . . .
H213 H -0.390459 0.878518 0.423765 0.080 Uiso 1 1 calc R U . . .
C224 C 0.0067(5) 0.7829(4) -0.0149(3) 0.0696(13) Uani 1 1 d . . . . .
H224 H -0.007372 0.772871 -0.069954 0.084 Uiso 1 1 calc R U . . .
C225 C -0.0293(4) 0.7241(4) 0.0627(3) 0.0608(11) Uani 1 1 d . . . . .
H225 H -0.066201 0.673398 0.060258 0.073 Uiso 1 1 calc R U . . .
C114 C 0.6381(5) 0.9322(4) 0.0596(3) 0.0712(13) Uani 1 1 d . . . . .
H114 H 0.674365 0.976722 0.015809 0.085 Uiso 1 1 calc R U . . .
C3 C 0.2966(5) 0.4989(4) 0.0030(3) 0.0638(12) Uani 1 1 d . . . . .
H3 H 0.299246 0.466577 -0.048793 0.077 Uiso 1 1 calc R U . . .
C113 C 0.6117(5) 0.8538(4) 0.0296(3) 0.0702(13) Uani 1 1 d . . . . .
H113 H 0.631080 0.844218 -0.034470 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1841(4) 0.4420(4) 0.5117(3) 0.0638(12) Uani 1 1 d . . . . .
H9 H 0.177523 0.392778 0.558902 0.077 Uiso 1 1 calc R U . . .
C223 C 0.0630(6) 0.8560(4) -0.0124(3) 0.0724(14) Uani 1 1 d . . . . .
H223 H 0.089106 0.894421 -0.066026 0.087 Uiso 1 1 calc R U . . .
F2 F 0.4118(6) 0.1902(4) 0.2561(3) 0.202(3) Uani 1 1 d . . . . .
B B 0.4896(5) 0.2389(4) 0.2021(3) 0.0553(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.076(3) . ?
Cu1 N2 2.099(3) . ?
Cu1 P1 2.2796(9) . ?
Cu1 P2 2.2836(9) . ?
P1 C131 1.829(3) . ?
P1 C111 1.830(3) . ?
P1 C121 1.831(3) . ?
P2 C231 1.825(3) . ?
P2 C211 1.826(3) . ?
P2 C221 1.826(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.343(4) . ?
N2 C11 1.341(4) . ?
N2 C7 1.346(4) . ?
O1 C6 1.218(4) . ?
F1 B 1.367(5) . ?
C121 C122 1.382(4) . ?
C121 C126 1.389(4) . ?
C211 C212 1.383(5) . ?
C211 C216 1.389(5) . ?
C111 C112 1.380(5) . ?
C111 C116 1.386(5) . ?
C221 C222 1.383(5) . ?
C221 C226 1.383(5) . ?
C231 C236 1.385(5) . ?
C231 C232 1.388(5) . ?
C131 C132 1.378(5) . ?
C131 C136 1.388(5) . ?
C122 C123 1.387(5) . ?
C122 H122 0.9300 . ?
C7 C8 1.376(5) . ?
C7 C6 1.509(5) . ?
C5 C4 1.392(5) . ?
C5 C6 1.497(5) . ?
C132 C133 1.388(5) . ?
C132 H132 0.9300 . ?
C236 C235 1.390(5) . ?
C236 H236 0.9300 . ?
C124 C125 1.374(5) . ?
C124 C123 1.374(5) . ?
C124 H124 0.9300 . ?
C136 C135 1.377(5) . ?
C136 H136 0.9300 . ?
C232 C233 1.379(5) . ?
C232 H232 0.9300 . ?
C216 C215 1.380(5) . ?
C216 H216 0.9300 . ?
C212 C213 1.387(5) . ?
C212 H212 0.9300 . ?
C116 C115 1.390(5) . ?
C116 H116 0.9300 . ?
C126 C125 1.379(5) . ?
C126 H126 0.9300 . ?
C226 C225 1.376(5) . ?
C226 H226 0.9300 . ?
C11 C10 1.368(5) . ?
C11 H11 0.9300 . ?
C1 C2 1.366(5) . ?
C1 H1 0.9300 . ?
C112 C113 1.385(6) . ?
C112 H112 0.9300 . ?
C123 H123 0.9300 . ?
C134 C135 1.367(6) . ?
C134 C133 1.370(6) . ?
C134 H134 0.9300 . ?
C8 C9 1.370(6) . ?
C8 H8 0.9300 . ?
F3 B 1.368(6) . ?
C125 H125 0.9300 . ?
C234 C235 1.367(6) . ?
C234 C233 1.376(6) . ?
C234 H234 0.9300 . ?
C235 H235 0.9300 . ?
C4 C3 1.361(6) . ?
C4 H4 0.9300 . ?
C135 H135 0.9300 . ?
C133 H133 0.9300 . ?
C10 C9 1.371(6) . ?
C10 H10 0.9300 . ?
C115 C114 1.367(7) . ?
C115 H115 0.9300 . ?
C215 C214 1.363(6) . ?
C215 H215 0.9300 . ?
C214 C213 1.355(6) . ?
C214 H214 0.9300 . ?
C222 C223 1.384(6) . ?
C222 H222 0.9300 . ?
C233 H233 0.9300 . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
F4 B 1.303(6) . ?
C213 H213 0.9300 . ?
C224 C223 1.361(7) . ?
C224 C225 1.368(7) . ?
C224 H224 0.9300 . ?
C225 H225 0.9300 . ?
C114 C113 1.370(7) . ?
C114 H114 0.9300 . ?
C3 H3 0.9300 . ?
C113 H113 0.9300 . ?
C9 H9 0.9300 . ?
C223 H223 0.9300 . ?
F2 B 1.281(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 92.17(11) . . ?
N1 Cu1 P1 115.06(8) . . ?
N2 Cu1 P1 105.53(8) . . ?
N1 Cu1 P2 103.38(8) . . ?
N2 Cu1 P2 113.43(8) . . ?
P1 Cu1 P2 123.14(3) . . ?
C131 P1 C111 105.17(15) . . ?
C131 P1 C121 103.01(14) . . ?
C111 P1 C121 100.70(14) . . ?
C131 P1 Cu1 109.39(10) . . ?
C111 P1 Cu1 118.80(11) . . ?
C121 P1 Cu1 117.98(10) . . ?
C231 P2 C211 101.52(14) . . ?
C231 P2 C221 103.42(15) . . ?
C211 P2 C221 106.00(15) . . ?
C231 P2 Cu1 121.07(11) . . ?
C211 P2 Cu1 114.12(11) . . ?
C221 P2 Cu1 109.28(10) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Cu1 115.5(2) . . ?
C5 N1 Cu1 126.5(2) . . ?
C11 N2 C7 116.3(3) . . ?
C11 N2 Cu1 117.7(2) . . ?
C7 N2 Cu1 125.5(2) . . ?
C122 C121 C126 119.2(3) . . ?
C122 C121 P1 120.4(2) . . ?
C126 C121 P1 120.4(2) . . ?
C212 C211 C216 118.0(3) . . ?
C212 C211 P2 125.3(3) . . ?
C216 C211 P2 116.7(3) . . ?
C112 C111 C116 118.4(3) . . ?
C112 C111 P1 116.9(3) . . ?
C116 C111 P1 124.7(3) . . ?
C222 C221 C226 118.4(3) . . ?
C222 C221 P2 120.7(3) . . ?
C226 C221 P2 120.4(3) . . ?
C236 C231 C232 117.9(3) . . ?
C236 C231 P2 119.8(2) . . ?
C232 C231 P2 122.3(2) . . ?
C132 C131 C136 118.4(3) . . ?
C132 C131 P1 122.7(3) . . ?
C136 C131 P1 118.7(3) . . ?
C121 C122 C123 120.3(3) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
N2 C7 C8 122.4(3) . . ?
N2 C7 C6 121.2(3) . . ?
C8 C7 C6 116.3(3) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 121.6(3) . . ?
C4 C5 C6 116.5(3) . . ?
C131 C132 C133 120.2(3) . . ?
C131 C132 H132 119.9 . . ?
C133 C132 H132 119.9 . . ?
O1 C6 C5 117.6(3) . . ?
O1 C6 C7 116.1(3) . . ?
C5 C6 C7 126.3(3) . . ?
C231 C236 C235 121.0(3) . . ?
C231 C236 H236 119.5 . . ?
C235 C236 H236 119.5 . . ?
C125 C124 C123 120.4(3) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C135 C136 C131 120.8(4) . . ?
C135 C136 H136 119.6 . . ?
C131 C136 H136 119.6 . . ?
C233 C232 C231 120.9(3) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C215 C216 C211 120.8(4) . . ?
C215 C216 H216 119.6 . . ?
C211 C216 H216 119.6 . . ?
C211 C212 C213 120.2(4) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C111 C116 C115 120.2(4) . . ?
C111 C116 H116 119.9 . . ?
C115 C116 H116 119.9 . . ?
C125 C126 C121 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C225 C226 C221 121.2(4) . . ?
C225 C226 H226 119.4 . . ?
C221 C226 H226 119.4 . . ?
N2 C11 C10 124.2(4) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N1 C1 C2 124.2(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C111 C112 C113 121.2(4) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 H112 119.4 . . ?
C124 C123 C122 119.8(3) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C135 C134 C133 119.3(4) . . ?
C135 C134 H134 120.3 . . ?
C133 C134 H134 120.3 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C124 C125 C126 120.1(3) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C235 C234 C233 119.8(4) . . ?
C235 C234 H234 120.1 . . ?
C233 C234 H234 120.1 . . ?
C234 C235 C236 120.0(4) . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C134 C135 C136 120.5(4) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C134 C133 C132 120.7(4) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C114 C115 C116 120.3(4) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C214 C215 C216 120.3(4) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C213 C214 C215 119.8(4) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C221 C222 C223 120.2(4) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 H222 119.9 . . ?
C234 C233 C232 120.3(4) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C214 C213 C212 120.9(4) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C223 C224 C225 120.7(4) . . ?
C223 C224 H224 119.7 . . ?
C225 C224 H224 119.7 . . ?
C224 C225 C226 119.3(4) . . ?
C224 C225 H225 120.3 . . ?
C226 C225 H225 120.3 . . ?
C115 C114 C113 120.3(4) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C114 C113 C112 119.6(4) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C224 C223 C222 120.1(4) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
F2 B F4 112.2(5) . . ?
F2 B F1 112.2(5) . . ?
F4 B F1 112.1(4) . . ?
F2 B F3 106.9(6) . . ?
F4 B F3 106.5(5) . . ?
F1 B F3 106.4(4) . . ?

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
C131 P1 C121 C122 105.5(3) . . . . ?
C111 P1 C121 C122 -146.1(3) . . . . ?
Cu1 P1 C121 C122 -15.1(3) . . . . ?
C131 P1 C121 C126 -76.0(3) . . . . ?
C111 P1 C121 C126 32.5(3) . . . . ?
Cu1 P1 C121 C126 163.4(2) . . . . ?
C231 P2 C211 C212 93.6(3) . . . . ?
C221 P2 C211 C212 -14.2(4) . . . . ?
Cu1 P2 C211 C212 -134.5(3) . . . . ?
C231 P2 C211 C216 -83.1(3) . . . . ?
C221 P2 C211 C216 169.2(3) . . . . ?
Cu1 P2 C211 C216 48.9(3) . . . . ?
C131 P1 C111 C112 -178.1(3) . . . . ?
C121 P1 C111 C112 75.1(3) . . . . ?
Cu1 P1 C111 C112 -55.3(3) . . . . ?
C131 P1 C111 C116 1.3(3) . . . . ?
C121 P1 C111 C116 -105.4(3) . . . . ?
Cu1 P1 C111 C116 124.1(3) . . . . ?
C231 P2 C221 C222 28.2(3) . . . . ?
C211 P2 C221 C222 134.6(3) . . . . ?
Cu1 P2 C221 C222 -102.0(3) . . . . ?
C231 P2 C221 C226 -160.4(3) . . . . ?
C211 P2 C221 C226 -54.0(3) . . . . ?
Cu1 P2 C221 C226 69.4(3) . . . . ?
C211 P2 C231 C236 146.5(3) . . . . ?
C221 P2 C231 C236 -103.8(3) . . . . ?
Cu1 P2 C231 C236 18.9(3) . . . . ?
C211 P2 C231 C232 -33.0(3) . . . . ?
C221 P2 C231 C232 76.8(3) . . . . ?
Cu1 P2 C231 C232 -160.5(3) . . . . ?
C111 P1 C131 C132 -116.7(3) . . . . ?
C121 P1 C131 C132 -11.6(3) . . . . ?
Cu1 P1 C131 C132 114.7(3) . . . . ?
C111 P1 C131 C136 68.0(3) . . . . ?
C121 P1 C131 C136 173.1(3) . . . . ?
Cu1 P1 C131 C136 -60.6(3) . . . . ?
C126 C121 C122 C123 1.0(5) . . . . ?
P1 C121 C122 C123 179.5(3) . . . . ?
C11 N2 C7 C8 -2.5(5) . . . . ?
Cu1 N2 C7 C8 169.1(3) . . . . ?
C11 N2 C7 C6 173.8(3) . . . . ?
Cu1 N2 C7 C6 -14.6(4) . . . . ?
C1 N1 C5 C4 1.9(5) . . . . ?
Cu1 N1 C5 C4 170.5(3) . . . . ?
C1 N1 C5 C6 -176.3(3) . . . . ?
Cu1 N1 C5 C6 -7.7(4) . . . . ?
C136 C131 C132 C133 -0.8(5) . . . . ?
P1 C131 C132 C133 -176.2(3) . . . . ?
N1 C5 C6 O1 162.1(3) . . . . ?
C4 C5 C6 O1 -16.2(5) . . . . ?
N1 C5 C6 C7 -19.1(5) . . . . ?
C4 C5 C6 C7 162.6(3) . . . . ?
N2 C7 C6 O1 -149.9(3) . . . . ?
C8 C7 C6 O1 26.6(5) . . . . ?
N2 C7 C6 C5 31.2(5) . . . . ?
C8 C7 C6 C5 -152.3(3) . . . . ?
C232 C231 C236 C235 2.7(5) . . . . ?
P2 C231 C236 C235 -176.8(3) . . . . ?
C132 C131 C136 C135 1.3(5) . . . . ?
P1 C131 C136 C135 176.8(3) . . . . ?
C236 C231 C232 C233 -2.2(6) . . . . ?
P2 C231 C232 C233 177.3(3) . . . . ?
C212 C211 C216 C215 0.1(6) . . . . ?
P2 C211 C216 C215 177.0(3) . . . . ?
C216 C211 C212 C213 -0.7(6) . . . . ?
P2 C211 C212 C213 -177.4(3) . . . . ?
C112 C111 C116 C115 0.2(5) . . . . ?
P1 C111 C116 C115 -179.2(3) . . . . ?
C122 C121 C126 C125 -0.9(5) . . . . ?
P1 C121 C126 C125 -179.4(3) . . . . ?
C222 C221 C226 C225 -2.2(6) . . . . ?
P2 C221 C226 C225 -173.8(3) . . . . ?
C7 N2 C11 C10 2.3(5) . . . . ?
Cu1 N2 C11 C10 -170.0(3) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
Cu1 N1 C1 C2 -170.4(3) . . . . ?
C116 C111 C112 C113 0.4(6) . . . . ?
P1 C111 C112 C113 179.9(3) . . . . ?
C125 C124 C123 C122 0.8(6) . . . . ?
C121 C122 C123 C124 -0.9(5) . . . . ?
N2 C7 C8 C9 0.8(6) . . . . ?
C6 C7 C8 C9 -175.7(4) . . . . ?
C123 C124 C125 C126 -0.8(6) . . . . ?
C121 C126 C125 C124 0.8(6) . . . . ?
C233 C234 C235 C236 0.1(6) . . . . ?
C231 C236 C235 C234 -1.7(6) . . . . ?
N1 C5 C4 C3 -2.3(6) . . . . ?
C6 C5 C4 C3 175.9(4) . . . . ?
C133 C134 C135 C136 -0.7(6) . . . . ?
C131 C136 C135 C134 -0.5(6) . . . . ?
C135 C134 C133 C132 1.2(6) . . . . ?
C131 C132 C133 C134 -0.4(6) . . . . ?
N2 C11 C10 C9 -0.5(6) . . . . ?
C111 C116 C115 C114 -0.3(6) . . . . ?
C211 C216 C215 C214 0.4(6) . . . . ?
C216 C215 C214 C213 -0.2(7) . . . . ?
C226 C221 C222 C223 1.7(6) . . . . ?
P2 C221 C222 C223 173.3(4) . . . . ?
C235 C234 C233 C232 0.3(7) . . . . ?
C231 C232 C233 C234 0.7(7) . . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
C215 C214 C213 C212 -0.4(7) . . . . ?
C211 C212 C213 C214 0.9(7) . . . . ?
C223 C224 C225 C226 1.2(7) . . . . ?
C221 C226 C225 C224 0.8(6) . . . . ?
C116 C115 C114 C113 -0.3(7) . . . . ?
C5 C4 C3 C2 1.4(7) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C115 C114 C113 C112 1.0(8) . . . . ?
C111 C112 C113 C114 -1.0(7) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C11 C10 C9 C8 -1.3(6) . . . . ?
C225 C224 C223 C222 -1.6(8) . . . . ?
C221 C222 C223 C224 0.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C122 H122 F1 0.93 2.51 3.146(4) 125.7 . yes

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1812210'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 B Cl2 Cu F4 N2 P2'
_chemical_formula_weight         916.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5640(14)
_cell_length_b                   12.4697(16)
_cell_length_c                   17.463(2)
_cell_angle_alpha                102.070(6)
_cell_angle_beta                 97.123(6)
_cell_angle_gamma                103.401(6)
_cell_volume                     2152.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.09

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26721
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.213
_diffrn_reflns_theta_max         26.201
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             8186
_reflns_number_gt                6665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Notepad

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+1.3785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8186
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.55841(11) 0.76132(8) 0.17111(7) 0.0578(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33822(13) 0.85409(10) 0.13014(6) 0.0641(3) Uani 1 1 d . . . . .
F2 F 0.3958(3) 0.7812(2) 0.38303(16) 0.0747(8) Uani 1 1 d . . . . .
F3 F 0.2543(3) 0.6176(2) 0.30305(17) 0.0700(7) Uani 1 1 d . . . . .
F1 F 0.3804(4) 0.6154(2) 0.41900(14) 0.0846(10) Uani 1 1 d . . . . .
F4 F 0.4681(3) 0.6461(3) 0.31349(16) 0.0821(8) Uani 1 1 d . . . . .
C100 C 0.3932(4) 0.7622(3) 0.1808(3) 0.0538(10) Uani 1 1 d . . . . .
H10A H 0.3356 0.6859 0.1597 0.065 Uiso 1 1 calc R U . . .
H10B H 0.3886 0.7858 0.2367 0.065 Uiso 1 1 calc R U . . .
B1 B 0.3670(5) 0.6675(4) 0.3591(3) 0.0539(12) Uani 1 1 d . . . . .
Cu1 Cu 0.93897(3) 0.22773(3) 0.27238(2) 0.01921(11) Uani 1 1 d . . . . .
P1 P 0.89521(7) 0.25204(6) 0.14827(4) 0.01876(16) Uani 1 1 d . . . . .
P2 P 1.09849(7) 0.14967(6) 0.31542(4) 0.01960(16) Uani 1 1 d . . . . .
N1 N 0.7681(2) 0.16099(19) 0.31515(13) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.9308(2) 0.36952(19) 0.35427(13) 0.0231(5) Uani 1 1 d . . . . .
C111 C 0.8215(3) 0.1181(2) 0.07396(15) 0.0205(5) Uani 1 1 d . . . . .
C131 C 1.0335(3) 0.3266(2) 0.11006(16) 0.0214(5) Uani 1 1 d . . . . .
C221 C 1.1235(3) 0.1576(2) 0.42210(15) 0.0222(6) Uani 1 1 d . . . . .
C231 C 1.2644(3) 0.2100(2) 0.29917(16) 0.0226(6) Uani 1 1 d . . . . .
C135 C 1.1250(3) 0.4184(3) 0.01286(17) 0.0300(6) Uani 1 1 d . . . . .
H135 H 1.1139 0.4383 -0.0355 0.036 Uiso 1 1 calc R U . . .
C222 C 1.0114(3) 0.1374(2) 0.45704(16) 0.0256(6) Uani 1 1 d . . . . .
H222 H 0.9281 0.1209 0.4257 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7424(3) 0.2364(2) 0.37489(16) 0.0253(6) Uani 1 1 d . . . . .
C116 C 0.8779(3) 0.0808(2) 0.00902(16) 0.0251(6) Uani 1 1 d . . . . .
H116 H 0.9537 0.1275 -0.0005 0.030 Uiso 1 1 calc R U . . .
C226 C 1.2475(3) 0.1831(3) 0.47033(17) 0.0309(7) Uani 1 1 d . . . . .
H226 H 1.3237 0.1972 0.4484 0.037 Uiso 1 1 calc R U . . .
C126 C 0.6631(3) 0.2996(2) 0.07721(17) 0.0269(6) Uani 1 1 d . . . . .
H126 H 0.6408 0.2266 0.0441 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8228(3) 0.3557(2) 0.38901(15) 0.0245(6) Uani 1 1 d . . . . .
C121 C 0.7785(3) 0.3375(2) 0.13413(16) 0.0215(5) Uani 1 1 d . . . . .
C136 C 1.0170(3) 0.3584(3) 0.03779(17) 0.0275(6) Uani 1 1 d . . . . .
H136 H 0.9333 0.3391 0.0065 0.033 Uiso 1 1 calc R U . . .
C114 C 0.7077(3) -0.0955(3) -0.02985(18) 0.0327(7) Uani 1 1 d . . . . .
H114 H 0.6695 -0.1665 -0.0647 0.039 Uiso 1 1 calc R U . . .
C232 C 1.3304(3) 0.1485(3) 0.24951(17) 0.0283(6) Uani 1 1 d . . . . .
H232 H 1.2926 0.0715 0.2265 0.034 Uiso 1 1 calc R U . . .
C236 C 1.3247(3) 0.3258(3) 0.33317(18) 0.0299(6) Uani 1 1 d . . . . .
H236 H 1.2820 0.3685 0.3662 0.036 Uiso 1 1 calc R U . . .
C233 C 1.4517(3) 0.2013(3) 0.23432(18) 0.0352(7) Uani 1 1 d . . . . .
H233 H 1.4947 0.1595 0.2010 0.042 Uiso 1 1 calc R U . . .
C112 C 0.7075(3) 0.0463(2) 0.08624(17) 0.0266(6) Uani 1 1 d . . . . .
H112 H 0.6694 0.0699 0.1298 0.032 Uiso 1 1 calc R U . . .
C215 C 0.9431(3) -0.1668(3) 0.16634(19) 0.0372(7) Uani 1 1 d . . . . .
H215 H 0.8798 -0.1993 0.1202 0.045 Uiso 1 1 calc R U . . .
C115 C 0.8208(3) -0.0263(3) -0.04175(18) 0.0320(7) Uani 1 1 d . . . . .
H115 H 0.8601 -0.0513 -0.0844 0.038 Uiso 1 1 calc R U . . .
C124 C 0.6121(3) 0.4778(3) 0.11742(19) 0.0315(7) Uani 1 1 d . . . . .
H124 H 0.5565 0.5246 0.1116 0.038 Uiso 1 1 calc R U . . .
C235 C 1.4457(3) 0.3771(3) 0.3184(2) 0.0363(7) Uani 1 1 d . . . . .
H235 H 1.4854 0.4537 0.3420 0.044 Uiso 1 1 calc R U . . .
C10 C 1.0102(3) 0.4751(2) 0.36667(17) 0.0300(6) Uani 1 1 d . . . . .
H10 H 1.0863 0.4847 0.3443 0.036 Uiso 1 1 calc R U . . .
C122 C 0.8095(3) 0.4470(2) 0.18278(17) 0.0269(6) Uani 1 1 d . . . . .
H122 H 0.8865 0.4734 0.2210 0.032 Uiso 1 1 calc R U . . .
C216 C 0.9700(3) -0.0510(3) 0.20207(17) 0.0287(6) Uani 1 1 d . . . . .
H216 H 0.9240 -0.0063 0.1800 0.034 Uiso 1 1 calc R U . . .
C211 C 1.0659(3) -0.0020(2) 0.27079(16) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.7008(3) 0.0510(2) 0.30144(18) 0.0289(6) Uani 1 1 d . . . . .
H1 H 0.7166 -0.0016 0.2600 0.035 Uiso 1 1 calc R U . . .
C214 C 1.0104(3) -0.2328(3) 0.1997(2) 0.0387(8) Uani 1 1 d . . . . .
H214 H 0.9917 -0.3102 0.1761 0.046 Uiso 1 1 calc R U . . .
C132 C 1.1586(3) 0.3584(3) 0.15596(18) 0.0317(7) Uani 1 1 d . . . . .
H132 H 1.1709 0.3376 0.2039 0.038 Uiso 1 1 calc R U . . .
C212 C 1.1328(3) -0.0709(2) 0.30295(17) 0.0276(6) Uani 1 1 d . . . . .
H212 H 1.1969 -0.0393 0.3488 0.033 Uiso 1 1 calc R U . . .
C123 C 0.7267(3) 0.5174(2) 0.17481(19) 0.0322(7) Uani 1 1 d . . . . .
H123 H 0.7479 0.5904 0.2077 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7904(3) 0.4473(3) 0.43456(18) 0.0353(7) Uani 1 1 d . . . . .
H7 H 0.7152 0.4361 0.4577 0.042 Uiso 1 1 calc R U . . .
C213 C 1.1051(3) -0.1856(3) 0.2676(2) 0.0361(7) Uani 1 1 d . . . . .
H213 H 1.1503 -0.2309 0.2896 0.043 Uiso 1 1 calc R U . . .
C113 C 0.6503(3) -0.0587(3) 0.03483(18) 0.0326(7) Uani 1 1 d . . . . .
H113 H 0.5734 -0.1051 0.0433 0.039 Uiso 1 1 calc R U . . .
C134 C 1.2492(3) 0.4487(3) 0.05958(19) 0.0345(7) Uani 1 1 d . . . . .
H134 H 1.3217 0.4882 0.0423 0.041 Uiso 1 1 calc R U . . .
C223 C 1.0218(3) 0.1415(3) 0.53762(17) 0.0330(7) Uani 1 1 d . . . . .
H223 H 0.9459 0.1271 0.5599 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6517(3) 0.2032(3) 0.4218(2) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.6362 0.2568 0.4628 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8714(4) 0.5553(3) 0.44512(19) 0.0439(9) Uani 1 1 d . . . . .
H8 H 0.8507 0.6179 0.4748 0.053 Uiso 1 1 calc R U . . .
C125 C 0.5811(3) 0.3705(3) 0.06962(19) 0.0309(7) Uani 1 1 d . . . . .
H125 H 0.5041 0.3444 0.0314 0.037 Uiso 1 1 calc R U . . .
C225 C 1.2572(3) 0.1875(3) 0.55122(19) 0.0399(8) Uani 1 1 d . . . . .
H225 H 1.3400 0.2044 0.5831 0.048 Uiso 1 1 calc R U . . .
C9 C 0.9836(4) 0.5697(3) 0.41117(19) 0.0384(8) Uani 1 1 d . . . . .
H9 H 1.0400 0.6418 0.4182 0.046 Uiso 1 1 calc R U . . .
C224 C 1.1443(4) 0.1669(3) 0.58445(18) 0.0371(8) Uani 1 1 d . . . . .
H224 H 1.1515 0.1703 0.6386 0.044 Uiso 1 1 calc R U . . .
C234 C 1.5090(3) 0.3144(3) 0.2679(2) 0.0375(8) Uani 1 1 d . . . . .
H234 H 1.5902 0.3494 0.2569 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6093(3) 0.0132(3) 0.3464(2) 0.0402(8) Uani 1 1 d . . . . .
H2 H 0.5651 -0.0635 0.3356 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5846(4) 0.0905(3) 0.4073(2) 0.0456(9) Uani 1 1 d . . . . .
H3 H 0.5233 0.0668 0.4383 0.055 Uiso 1 1 calc R U . . .
C133 C 1.2661(3) 0.4208(3) 0.1319(2) 0.0417(8) Uani 1 1 d . . . . .
H133 H 1.3491 0.4437 0.1643 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C100 1.777(4) . ?
Cl2 C100 1.742(4) . ?
F2 B1 1.342(5) . ?
F3 B1 1.369(5) . ?
F1 B1 1.352(5) . ?
F4 B1 1.449(6) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
Cu1 N2 2.055(2) . ?
Cu1 N1 2.099(2) . ?
Cu1 P1 2.2569(8) . ?
Cu1 P2 2.2593(7) . ?
P1 C131 1.821(3) . ?
P1 C111 1.822(3) . ?
P1 C121 1.833(3) . ?
P2 C211 1.821(3) . ?
P2 C231 1.822(3) . ?
P2 C221 1.827(3) . ?
N1 C1 1.346(4) . ?
N1 C5 1.351(4) . ?
N2 C10 1.344(4) . ?
N2 C6 1.351(4) . ?
C111 C116 1.390(4) . ?
C111 C112 1.394(4) . ?
C131 C132 1.381(4) . ?
C131 C136 1.403(4) . ?
C221 C222 1.394(4) . ?
C221 C226 1.396(4) . ?
C231 C232 1.395(4) . ?
C231 C236 1.402(4) . ?
C135 C134 1.380(4) . ?
C135 C136 1.384(4) . ?
C135 H135 0.9300 . ?
C222 C223 1.387(4) . ?
C222 H222 0.9300 . ?
C5 C4 1.384(4) . ?
C5 C6 1.484(4) . ?
C116 C115 1.390(4) . ?
C116 H116 0.9300 . ?
C226 C225 1.392(4) . ?
C226 H226 0.9300 . ?
C126 C125 1.386(4) . ?
C126 C121 1.391(4) . ?
C126 H126 0.9300 . ?
C6 C7 1.387(4) . ?
C121 C122 1.390(4) . ?
C136 H136 0.9300 . ?
C114 C115 1.369(5) . ?
C114 C113 1.391(4) . ?
C114 H114 0.9300 . ?
C232 C233 1.382(4) . ?
C232 H232 0.9300 . ?
C236 C235 1.372(4) . ?
C236 H236 0.9300 . ?
C233 C234 1.368(5) . ?
C233 H233 0.9300 . ?
C112 C113 1.376(4) . ?
C112 H112 0.9300 . ?
C215 C214 1.375(5) . ?
C215 C216 1.395(4) . ?
C215 H215 0.9300 . ?
C115 H115 0.9300 . ?
C124 C125 1.363(4) . ?
C124 C123 1.389(4) . ?
C124 H124 0.9300 . ?
C235 C234 1.392(5) . ?
C235 H235 0.9300 . ?
C10 C9 1.378(4) . ?
C10 H10 0.9300 . ?
C122 C123 1.390(4) . ?
C122 H122 0.9300 . ?
C216 C211 1.394(4) . ?
C216 H216 0.9300 . ?
C211 C212 1.392(4) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9300 . ?
C214 C213 1.376(5) . ?
C214 H214 0.9300 . ?
C132 C133 1.384(4) . ?
C132 H132 0.9300 . ?
C212 C213 1.380(4) . ?
C212 H212 0.9300 . ?
C123 H123 0.9300 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9300 . ?
C213 H213 0.9300 . ?
C113 H113 0.9300 . ?
C134 C133 1.381(5) . ?
C134 H134 0.9300 . ?
C223 C224 1.372(5) . ?
C223 H223 0.9300 . ?
C4 C3 1.374(5) . ?
C4 H4 0.9300 . ?
C8 C9 1.382(5) . ?
C8 H8 0.9300 . ?
C125 H125 0.9300 . ?
C225 C224 1.385(5) . ?
C225 H225 0.9300 . ?
C9 H9 0.9300 . ?
C224 H224 0.9300 . ?
C234 H234 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C133 H133 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C100 Cl1 111.3(2) . . ?
Cl2 C100 H10A 109.4 . . ?
Cl1 C100 H10A 109.4 . . ?
Cl2 C100 H10B 109.4 . . ?
Cl1 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
F2 B1 F1 114.1(4) . . ?
F2 B1 F3 115.0(4) . . ?
F1 B1 F3 114.6(4) . . ?
F2 B1 F4 104.5(4) . . ?
F1 B1 F4 105.2(4) . . ?
F3 B1 F4 101.4(4) . . ?
N2 Cu1 N1 79.64(9) . . ?
N2 Cu1 P1 109.64(7) . . ?
N1 Cu1 P1 113.19(6) . . ?
N2 Cu1 P2 112.53(6) . . ?
N1 Cu1 P2 107.90(6) . . ?
P1 Cu1 P2 124.91(3) . . ?
C131 P1 C111 105.75(12) . . ?
C131 P1 C121 100.40(12) . . ?
C111 P1 C121 103.94(12) . . ?
C131 P1 Cu1 117.02(9) . . ?
C111 P1 Cu1 112.63(9) . . ?
C121 P1 Cu1 115.51(9) . . ?
C211 P2 C231 104.11(12) . . ?
C211 P2 C221 102.99(12) . . ?
C231 P2 C221 103.20(13) . . ?
C211 P2 Cu1 113.93(9) . . ?
C231 P2 Cu1 116.39(9) . . ?
C221 P2 Cu1 114.62(9) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cu1 127.5(2) . . ?
C5 N1 Cu1 113.27(19) . . ?
C10 N2 C6 118.4(2) . . ?
C10 N2 Cu1 126.1(2) . . ?
C6 N2 Cu1 114.73(18) . . ?
C116 C111 C112 118.6(2) . . ?
C116 C111 P1 123.4(2) . . ?
C112 C111 P1 117.8(2) . . ?
C132 C131 C136 118.6(3) . . ?
C132 C131 P1 118.8(2) . . ?
C136 C131 P1 122.6(2) . . ?
C222 C221 C226 118.4(2) . . ?
C222 C221 P2 117.6(2) . . ?
C226 C221 P2 124.0(2) . . ?
C232 C231 C236 118.2(3) . . ?
C232 C231 P2 123.0(2) . . ?
C236 C231 P2 118.6(2) . . ?
C134 C135 C136 120.2(3) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C223 C222 C221 121.2(3) . . ?
C223 C222 H222 119.4 . . ?
C221 C222 H222 119.4 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 122.6(3) . . ?
C111 C116 C115 119.9(3) . . ?
C111 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C225 C226 C221 120.1(3) . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C125 C126 C121 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
N2 C6 C7 121.8(3) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 122.9(3) . . ?
C122 C121 C126 118.8(2) . . ?
C122 C121 P1 117.4(2) . . ?
C126 C121 P1 123.9(2) . . ?
C135 C136 C131 120.2(3) . . ?
C135 C136 H136 119.9 . . ?
C131 C136 H136 119.9 . . ?
C115 C114 C113 119.4(3) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C233 C232 C231 120.5(3) . . ?
C233 C232 H232 119.8 . . ?
C231 C232 H232 119.8 . . ?
C235 C236 C231 120.9(3) . . ?
C235 C236 H236 119.6 . . ?
C231 C236 H236 119.6 . . ?
C234 C233 C232 120.6(3) . . ?
C234 C233 H233 119.7 . . ?
C232 C233 H233 119.7 . . ?
C113 C112 C111 121.0(3) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C214 C215 C216 119.7(3) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C114 C115 C116 121.0(3) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C125 C124 C123 120.0(3) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C236 C235 C234 119.9(3) . . ?
C236 C235 H235 120.0 . . ?
C234 C235 H235 120.0 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C123 C122 C121 120.6(3) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C215 C216 C211 120.2(3) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C212 C211 C216 118.8(3) . . ?
C212 C211 P2 122.4(2) . . ?
C216 C211 P2 118.8(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C215 C214 C213 120.7(3) . . ?
C215 C214 H214 119.6 . . ?
C213 C214 H214 119.6 . . ?
C131 C132 C133 121.2(3) . . ?
C131 C132 H132 119.4 . . ?
C133 C132 H132 119.4 . . ?
C213 C212 C211 120.8(3) . . ?
C213 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
C124 C123 C122 119.6(3) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C214 C213 C212 119.8(3) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C112 C113 C114 120.0(3) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C133 C134 C135 120.2(3) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C224 C223 C222 119.9(3) . . ?
C224 C223 H223 120.1 . . ?
C222 C223 H223 120.1 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C124 C125 C126 120.8(3) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C224 C225 C226 120.4(3) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C223 C224 C225 120.1(3) . . ?
C223 C224 H224 120.0 . . ?
C225 C224 H224 120.0 . . ?
C233 C234 C235 119.9(3) . . ?
C233 C234 H234 120.0 . . ?
C235 C234 H234 120.0 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C134 C133 C132 119.6(3) . . ?
C134 C133 H133 120.2 . . ?
C132 C133 H133 120.2 . . ?

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
C131 P1 C111 C116 8.1(3) . . . . ?
C121 P1 C111 C116 113.3(2) . . . . ?
Cu1 P1 C111 C116 -120.9(2) . . . . ?
C131 P1 C111 C112 -176.3(2) . . . . ?
C121 P1 C111 C112 -71.1(2) . . . . ?
Cu1 P1 C111 C112 54.7(2) . . . . ?
C111 P1 C131 C132 -122.5(2) . . . . ?
C121 P1 C131 C132 129.6(2) . . . . ?
Cu1 P1 C131 C132 3.8(3) . . . . ?
C111 P1 C131 C136 61.0(3) . . . . ?
C121 P1 C131 C136 -46.8(3) . . . . ?
Cu1 P1 C131 C136 -172.6(2) . . . . ?
C211 P2 C221 C222 -83.6(2) . . . . ?
C231 P2 C221 C222 168.3(2) . . . . ?
Cu1 P2 C221 C222 40.7(2) . . . . ?
C211 P2 C221 C226 96.8(3) . . . . ?
C231 P2 C221 C226 -11.3(3) . . . . ?
Cu1 P2 C221 C226 -138.9(2) . . . . ?
C211 P2 C231 C232 10.7(3) . . . . ?
C221 P2 C231 C232 117.9(2) . . . . ?
Cu1 P2 C231 C232 -115.6(2) . . . . ?
C211 P2 C231 C236 -174.4(2) . . . . ?
C221 P2 C231 C236 -67.1(2) . . . . ?
Cu1 P2 C231 C236 59.3(2) . . . . ?
C226 C221 C222 C223 -0.5(4) . . . . ?
P2 C221 C222 C223 179.8(2) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
Cu1 N1 C5 C4 -166.5(2) . . . . ?
C1 N1 C5 C6 178.0(2) . . . . ?
Cu1 N1 C5 C6 10.7(3) . . . . ?
C112 C111 C116 C115 -0.4(4) . . . . ?
P1 C111 C116 C115 175.2(2) . . . . ?
C222 C221 C226 C225 0.2(4) . . . . ?
P2 C221 C226 C225 179.9(2) . . . . ?
C10 N2 C6 C7 2.0(4) . . . . ?
Cu1 N2 C6 C7 -168.4(2) . . . . ?
C10 N2 C6 C5 -178.0(2) . . . . ?
Cu1 N2 C6 C5 11.6(3) . . . . ?
N1 C5 C6 N2 -15.0(3) . . . . ?
C4 C5 C6 N2 162.1(3) . . . . ?
N1 C5 C6 C7 165.0(3) . . . . ?
C4 C5 C6 C7 -17.9(4) . . . . ?
C125 C126 C121 C122 0.0(4) . . . . ?
C125 C126 C121 P1 -179.0(2) . . . . ?
C131 P1 C121 C122 -70.0(2) . . . . ?
C111 P1 C121 C122 -179.2(2) . . . . ?
Cu1 P1 C121 C122 56.9(2) . . . . ?
C131 P1 C121 C126 109.0(2) . . . . ?
C111 P1 C121 C126 -0.3(3) . . . . ?
Cu1 P1 C121 C126 -124.2(2) . . . . ?
C134 C135 C136 C131 -1.0(4) . . . . ?
C132 C131 C136 C135 1.3(4) . . . . ?
P1 C131 C136 C135 177.8(2) . . . . ?
C236 C231 C232 C233 -0.3(4) . . . . ?
P2 C231 C232 C233 174.7(2) . . . . ?
C232 C231 C236 C235 -0.4(4) . . . . ?
P2 C231 C236 C235 -175.6(2) . . . . ?
C231 C232 C233 C234 0.2(4) . . . . ?
C116 C111 C112 C113 -0.8(4) . . . . ?
P1 C111 C112 C113 -176.6(2) . . . . ?
C113 C114 C115 C116 -1.1(5) . . . . ?
C111 C116 C115 C114 1.4(4) . . . . ?
C231 C236 C235 C234 1.2(4) . . . . ?
C6 N2 C10 C9 -2.1(4) . . . . ?
Cu1 N2 C10 C9 167.1(2) . . . . ?
C126 C121 C122 C123 0.1(4) . . . . ?
P1 C121 C122 C123 179.1(2) . . . . ?
C214 C215 C216 C211 0.7(5) . . . . ?
C215 C216 C211 C212 -0.4(4) . . . . ?
C215 C216 C211 P2 179.8(2) . . . . ?
C231 P2 C211 C212 68.7(3) . . . . ?
C221 P2 C211 C212 -38.7(3) . . . . ?
Cu1 P2 C211 C212 -163.5(2) . . . . ?
C231 P2 C211 C216 -111.6(2) . . . . ?
C221 P2 C211 C216 141.0(2) . . . . ?
Cu1 P2 C211 C216 16.3(3) . . . . ?
C5 N1 C1 C2 -0.9(4) . . . . ?
Cu1 N1 C1 C2 164.4(2) . . . . ?
C216 C215 C214 C213 -0.6(5) . . . . ?
C136 C131 C132 C133 0.3(5) . . . . ?
P1 C131 C132 C133 -176.3(3) . . . . ?
C216 C211 C212 C213 0.1(4) . . . . ?
P2 C211 C212 C213 179.8(2) . . . . ?
C125 C124 C123 C122 0.3(5) . . . . ?
C121 C122 C123 C124 -0.2(4) . . . . ?
N2 C6 C7 C8 -0.5(4) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C215 C214 C213 C212 0.2(5) . . . . ?
C211 C212 C213 C214 0.1(5) . . . . ?
C111 C112 C113 C114 1.0(4) . . . . ?
C115 C114 C113 C112 -0.1(5) . . . . ?
C136 C135 C134 C133 -0.9(5) . . . . ?
C221 C222 C223 C224 0.7(4) . . . . ?
N1 C5 C4 C3 -0.4(5) . . . . ?
C6 C5 C4 C3 -177.3(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C123 C124 C125 C126 -0.2(5) . . . . ?
C121 C126 C125 C124 0.1(5) . . . . ?
C221 C226 C225 C224 -0.1(5) . . . . ?
N2 C10 C9 C8 0.7(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C222 C223 C224 C225 -0.5(5) . . . . ?
C226 C225 C224 C223 0.2(5) . . . . ?
C232 C233 C234 C235 0.6(5) . . . . ?
C236 C235 C234 C233 -1.3(5) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C135 C134 C133 C132 2.4(5) . . . . ?
C131 C132 C133 C134 -2.1(5) . . . . ?

_refine_diff_density_max         1.605
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1812209'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H42 B Cl2 Cu F4 N4 P2'
_chemical_formula_weight         994.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.952(2)
_cell_length_b                   13.949(2)
_cell_length_c                   14.710(3)
_cell_angle_alpha                100.285(8)
_cell_angle_beta                 98.437(9)
_cell_angle_gamma                95.128(8)
_cell_volume                     2370.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8049
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.98

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.697
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29051
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             8451
_reflns_number_gt                6234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Notepad
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1187P)²+13.2061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8451
_refine_ls_number_parameters     542
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2478
_refine_ls_wR_factor_gt          0.2325
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C14 C 0.2550(7) 0.3729(5) 0.1095(6) 0.0490(18) Uani 1 1 d . . . . .
H14 H 0.244714 0.426149 0.154141 0.059 Uiso 1 1 calc R U . . .
Cu1 Cu 0.73580(6) 0.26952(5) 0.30492(5) 0.0270(2) Uani 1 1 d . . . . .
P1 P 0.66178(12) 0.23783(10) 0.42980(11) 0.0259(3) Uani 1 1 d . . . . .
P2 P 0.92157(13) 0.27102(11) 0.29426(11) 0.0264(3) Uani 1 1 d . . . . .
N2 N 0.6261(4) 0.1809(3) 0.1893(3) 0.0279(10) Uani 1 1 d . . . . .
N1 N 0.6687(4) 0.3759(3) 0.2380(4) 0.0307(11) Uani 1 1 d . . . . .
C121 C 0.6294(5) 0.3393(4) 0.5132(4) 0.0297(13) Uani 1 1 d . . . . .
C131 C 0.5228(5) 0.1638(4) 0.3889(4) 0.0263(12) Uani 1 1 d . . . . .
C221 C 0.9586(5) 0.1622(4) 0.2222(4) 0.0268(12) Uani 1 1 d . . . . .
C211 C 1.0217(5) 0.2844(4) 0.4034(4) 0.0282(12) Uani 1 1 d . . . . .
N4 N 0.3411(5) 0.3215(4) 0.1309(4) 0.0399(13) Uani 1 1 d . . . . .
N3 N 0.4240(5) 0.0918(4) 0.0759(4) 0.0380(13) Uani 1 1 d . . . . .
C231 C 0.9695(5) 0.3711(4) 0.2398(4) 0.0294(13) Uani 1 1 d . . . . .
C5 C 0.5983(5) 0.3388(4) 0.1574(4) 0.0310(13) Uani 1 1 d . . . . .
C232 C 1.0549(6) 0.4470(4) 0.2851(5) 0.0356(14) Uani 1 1 d . . . . .
H232 H 1.094887 0.445023 0.343809 0.043 Uiso 1 1 calc R U . . .
C135 C 0.3389(6) 0.1520(5) 0.2916(5) 0.0387(15) Uani 1 1 d . . . . .
H135 H 0.287068 0.179925 0.253732 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5554(5) 0.2336(4) 0.1454(4) 0.0293(13) Uani 1 1 d . . . . .
C226 C 1.0400(5) 0.1650(5) 0.1633(4) 0.0324(13) Uani 1 1 d . . . . .
H226 H 1.074312 0.225035 0.156112 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5971(6) 0.0837(4) 0.1753(4) 0.0341(14) Uani 1 1 d . . . . .
H9 H 0.643094 0.045581 0.206816 0.041 Uiso 1 1 calc R U . . .
C136 C 0.4439(5) 0.2040(5) 0.3330(5) 0.0348(14) Uani 1 1 d . . . . .
H136 H 0.461465 0.267173 0.322980 0.042 Uiso 1 1 calc R U . . .
C222 C 0.9072(5) 0.0708(5) 0.2302(5) 0.0349(14) Uani 1 1 d . . . . .
H222 H 0.851927 0.067958 0.268371 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4491(5) 0.1889(4) 0.0946(4) 0.0312(13) Uani 1 1 d . . . . .
C10 C 0.3547(5) 0.2462(4) 0.0663(4) 0.0338(14) Uani 1 1 d . . . . .
C132 C 0.4958(6) 0.0693(4) 0.4037(4) 0.0367(15) Uani 1 1 d . . . . .
H132 H 0.547936 0.040985 0.440922 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6869(6) 0.5316(5) 0.1904(6) 0.0463(18) Uani 1 1 d . . . . .
H2 H 0.716619 0.597487 0.204140 0.056 Uiso 1 1 calc R U . . .
C122 C 0.6740(6) 0.4356(4) 0.5125(5) 0.0362(14) Uani 1 1 d . . . . .
H122 H 0.719926 0.447139 0.468840 0.043 Uiso 1 1 calc R U . . .
C216 C 1.1188(6) 0.2363(5) 0.4086(5) 0.0412(16) Uani 1 1 d . . . . .
H216 H 1.134629 0.197310 0.354864 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4997(6) 0.0397(4) 0.1146(5) 0.0368(14) Uani 1 1 d . . . . .
H8 H 0.486248 -0.028461 0.100216 0.044 Uiso 1 1 calc R U . . .
C212 C 0.9980(6) 0.3404(5) 0.4830(5) 0.0466(17) Uani 1 1 d . . . . .
H212 H 0.931910 0.371024 0.481332 0.056 Uiso 1 1 calc R U . . .
C133 C 0.3905(6) 0.0176(5) 0.3627(5) 0.0459(18) Uani 1 1 d . . . . .
H133 H 0.372349 -0.045427 0.372761 0.055 Uiso 1 1 calc R U . . .
C223 C 0.9365(6) -0.0151(5) 0.1830(5) 0.0422(16) Uani 1 1 d . . . . .
H223 H 0.901479 -0.075183 0.189503 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1818(7) 0.3526(6) 0.0272(7) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.123072 0.390581 0.015836 0.068 Uiso 1 1 calc R U . . .
C214 C 1.1673(7) 0.3025(5) 0.5715(5) 0.0468(18) Uani 1 1 d . . . . .
H214 H 1.214663 0.308265 0.628797 0.056 Uiso 1 1 calc R U . . .
C224 C 1.0187(7) -0.0117(5) 0.1256(5) 0.0453(17) Uani 1 1 d . . . . .
H224 H 1.039238 -0.069663 0.094071 0.054 Uiso 1 1 calc R U . . .
C233 C 1.0797(7) 0.5254(5) 0.2418(6) 0.051(2) Uani 1 1 d . . . . .
H233 H 1.137062 0.575423 0.271453 0.062 Uiso 1 1 calc R U . . .
C126 C 0.5603(7) 0.3244(5) 0.5790(5) 0.0426(16) Uani 1 1 d . . . . .
H126 H 0.529135 0.261166 0.579912 0.051 Uiso 1 1 calc R U . . .
C1 C 0.7102(6) 0.4712(4) 0.2543(5) 0.0377(15) Uani 1 1 d . . . . .
H1 H 0.756858 0.497946 0.311215 0.045 Uiso 1 1 calc R U . . .
C235 C 0.9358(7) 0.4544(6) 0.1106(5) 0.0496(19) Uani 1 1 d . . . . .
H235 H 0.895267 0.457218 0.052298 0.060 Uiso 1 1 calc R U . . .
C134 C 0.3122(6) 0.0587(5) 0.3069(5) 0.0432(17) Uani 1 1 d . . . . .
H134 H 0.241845 0.023515 0.279844 0.052 Uiso 1 1 calc R U . . .
C111 C 0.7493(7) 0.1678(6) 0.4989(7) 0.0613(10) Uani 1 1 d . . . . .
C225 C 1.0700(6) 0.0779(5) 0.1153(5) 0.0417(16) Uani 1 1 d . . . . .
H225 H 1.124512 0.080060 0.076329 0.050 Uiso 1 1 calc R U . . .
C123 C 0.6502(7) 0.5132(5) 0.5762(5) 0.0448(17) Uani 1 1 d . . . . .
H123 H 0.680200 0.576750 0.575027 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5735(6) 0.3941(5) 0.0899(5) 0.0432(16) Uani 1 1 d . . . . .
H4 H 0.526547 0.366184 0.033459 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6193(7) 0.4919(5) 0.1069(6) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.603978 0.529878 0.061670 0.062 Uiso 1 1 calc R U . . .
C236 C 0.9124(6) 0.3759(5) 0.1522(5) 0.0399(15) Uani 1 1 d . . . . .
H236 H 0.857053 0.325013 0.120831 0.048 Uiso 1 1 calc R U . . .
C124 C 0.5824(7) 0.4976(5) 0.6415(5) 0.0522(19) Uani 1 1 d . . . . .
H124 H 0.566813 0.550281 0.684255 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1971(8) 0.2748(7) -0.0386(7) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.148970 0.259430 -0.096209 0.083 Uiso 1 1 calc R U . . .
C116 C 0.7996(7) 0.2058(6) 0.5920(7) 0.0613(10) Uani 1 1 d . . . . .
H116 H 0.781711 0.265237 0.622876 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2844(7) 0.2187(5) -0.0195(5) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.295162 0.164526 -0.062873 0.064 Uiso 1 1 calc R U . . .
C112 C 0.7742(7) 0.0773(6) 0.4556(7) 0.0613(10) Uani 1 1 d . . . . .
H112 H 0.740354 0.050913 0.394083 0.074 Uiso 1 1 calc R U . . .
C125 C 0.5375(8) 0.4026(6) 0.6431(5) 0.056(2) Uani 1 1 d . . . . .
H125 H 0.492100 0.391551 0.687283 0.067 Uiso 1 1 calc R U . . .
C215 C 1.1925(7) 0.2455(5) 0.4927(5) 0.0471(18) Uani 1 1 d . . . . .
H215 H 1.257656 0.213557 0.495661 0.057 Uiso 1 1 calc R U . . .
C114 C 0.9001(7) 0.0644(6) 0.5909(7) 0.0613(10) Uani 1 1 d . . . . .
H114 H 0.952600 0.030237 0.620959 0.074 Uiso 1 1 calc R U . . .
C234 C 1.0203(8) 0.5294(5) 0.1559(6) 0.054(2) Uani 1 1 d . . . . .
H234 H 1.036616 0.582529 0.127905 0.064 Uiso 1 1 calc R U . . .
C115 C 0.8775(7) 0.1535(6) 0.6383(7) 0.0613(10) Uani 1 1 d . . . . .
H115 H 0.912993 0.178308 0.699723 0.074 Uiso 1 1 calc R U . . .
C213 C 1.0732(7) 0.3508(7) 0.5660(5) 0.060(2) Uani 1 1 d . . . . .
H213 H 1.059283 0.391807 0.619253 0.072 Uiso 1 1 calc R U . . .
C113 C 0.8493(7) 0.0258(7) 0.5034(7) 0.0613(10) Uani 1 1 d . . . . .
H113 H 0.864240 -0.035585 0.474485 0.074 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2698(4) 0.8373(3) 0.0427(4) 0.1369(19) Uani 0.86 1 d . . P . .
Cl1 Cl 0.2878(7) 0.6605(6) 0.1352(4) 0.242(5) Uani 0.86 1 d . . P . .
C100 C 0.314(2) 0.7872(16) 0.1417(12) 0.184(12) Uani 0.86 1 d . . P . .
H10A H 0.395797 0.805487 0.159674 0.221 Uiso 0.86 1 calc R U P . .
H10B H 0.278952 0.819169 0.192408 0.221 Uiso 0.86 1 calc R U P . .
F3 F 0.6080(9) 0.8282(7) 0.3443(7) 0.157(2) Uani 1 1 d D . . . .
F1 F 0.5801(8) 0.8699(7) 0.1971(7) 0.157(2) Uani 1 1 d D . . . .
F2 F 0.7565(8) 0.7810(7) 0.2356(7) 0.157(2) Uani 1 1 d D . . . .
B1 B 0.6475(9) 0.8275(6) 0.2568(7) 0.076(3) Uani 1 1 d D U . . .
F4 F 0.7263(13) 0.9097(11) 0.2799(12) 0.157(2) Uani 0.534(10) 1 d D . P . .
F4A F 0.6026(15) 0.7266(10) 0.2148(12) 0.157(2) Uani 0.466(10) 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C14 N4 1.337(9) . ?
C14 C13 1.354(12) . ?
C14 H14 0.9300 . ?
Cu1 N1 2.077(5) . ?
Cu1 N2 2.108(5) . ?
Cu1 P1 2.2472(17) . ?
Cu1 P2 2.2472(17) . ?
P1 C121 1.809(6) . ?
P1 C111 1.819(8) . ?
P1 C131 1.834(6) . ?
P2 C231 1.819(6) . ?
P2 C221 1.819(6) . ?
P2 C211 1.826(6) . ?
N2 C6 1.339(7) . ?
N2 C9 1.340(7) . ?
N1 C5 1.339(8) . ?
N1 C1 1.344(7) . ?
C121 C126 1.393(9) . ?
C121 C122 1.401(8) . ?
C131 C136 1.383(9) . ?
C131 C132 1.391(8) . ?
C221 C226 1.396(8) . ?
C221 C222 1.398(8) . ?
C211 C212 1.369(9) . ?
C211 C216 1.391(9) . ?
N4 C10 1.324(8) . ?
N3 C7 1.330(8) . ?
N3 C8 1.336(8) . ?
C231 C236 1.383(9) . ?
C231 C232 1.402(9) . ?
C5 C4 1.377(9) . ?
C5 C6 1.482(8) . ?
C232 C233 1.391(9) . ?
C232 H232 0.9300 . ?
C135 C134 1.377(10) . ?
C135 C136 1.388(9) . ?
C135 H135 0.9300 . ?
C6 C7 1.405(8) . ?
C226 C225 1.396(9) . ?
C226 H226 0.9300 . ?
C9 C8 1.378(9) . ?
C9 H9 0.9300 . ?
C136 H136 0.9300 . ?
C222 C223 1.374(9) . ?
C222 H222 0.9300 . ?
C7 C10 1.493(9) . ?
C10 C11 1.380(10) . ?
C132 C133 1.389(9) . ?
C132 H132 0.9300 . ?
C2 C3 1.362(11) . ?
C2 C1 1.385(10) . ?
C2 H2 0.9300 . ?
C122 C123 1.379(10) . ?
C122 H122 0.9300 . ?
C216 C215 1.388(9) . ?
C216 H216 0.9300 . ?
C8 H8 0.9300 . ?
C212 C213 1.382(11) . ?
C212 H212 0.9300 . ?
C133 C134 1.385(11) . ?
C133 H133 0.9300 . ?
C223 C224 1.389(10) . ?
C223 H223 0.9300 . ?
C13 C12 1.364(13) . ?
C13 H13 0.9300 . ?
C214 C213 1.361(12) . ?
C214 C215 1.372(11) . ?
C214 H214 0.9300 . ?
C224 C225 1.386(10) . ?
C224 H224 0.9300 . ?
C233 C234 1.368(12) . ?
C233 H233 0.9300 . ?
C126 C125 1.383(10) . ?
C126 H126 0.9300 . ?
C1 H1 0.9300 . ?
C235 C236 1.373(9) . ?
C235 C234 1.387(12) . ?
C235 H235 0.9300 . ?
C134 H134 0.9300 . ?
C111 C112 1.387(13) . ?
C111 C116 1.400(13) . ?
C225 H225 0.9300 . ?
C123 C124 1.378(11) . ?
C123 H123 0.9300 . ?
C4 C3 1.388(10) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C236 H236 0.9300 . ?
C124 C125 1.390(11) . ?
C124 H124 0.9300 . ?
C12 C11 1.385(12) . ?
C12 H12 0.9300 . ?
C116 C115 1.406(10) . ?
C116 H116 0.9300 . ?
C11 H11 0.9300 . ?
C112 C113 1.388(10) . ?
C112 H112 0.9300 . ?
C125 H125 0.9300 . ?
C215 H215 0.9300 . ?
C114 C113 1.334(13) . ?
C114 C115 1.382(13) . ?
C114 H114 0.9300 . ?
C234 H234 0.9300 . ?
C115 H115 0.9300 . ?
C213 H213 0.9300 . ?
C113 H113 0.9300 . ?
Cl2 C100 1.76(2) . ?
Cl1 C100 1.75(2) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
F3 B1 1.433(10) . ?
F1 B1 1.354(10) . ?
F2 B1 1.553(10) . ?
B1 F4 1.375(14) . ?
B1 F4A 1.451(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C14 C13 124.5(8) . . ?
N4 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
N1 Cu1 N2 79.21(19) . . ?
N1 Cu1 P1 117.36(15) . . ?
N2 Cu1 P1 104.21(14) . . ?
N1 Cu1 P2 109.27(15) . . ?
N2 Cu1 P2 114.00(14) . . ?
P1 Cu1 P2 123.81(6) . . ?
C121 P1 C111 105.5(4) . . ?
C121 P1 C131 102.9(3) . . ?
C111 P1 C131 106.8(3) . . ?
C121 P1 Cu1 118.84(19) . . ?
C111 P1 Cu1 112.8(3) . . ?
C131 P1 Cu1 108.88(19) . . ?
C231 P2 C221 104.1(3) . . ?
C231 P2 C211 105.1(3) . . ?
C221 P2 C211 103.0(3) . . ?
C231 P2 Cu1 111.0(2) . . ?
C221 P2 Cu1 115.13(19) . . ?
C211 P2 Cu1 117.2(2) . . ?
C6 N2 C9 117.8(5) . . ?
C6 N2 Cu1 111.5(4) . . ?
C9 N2 Cu1 127.0(4) . . ?
C5 N1 C1 118.1(5) . . ?
C5 N1 Cu1 113.6(4) . . ?
C1 N1 Cu1 125.9(4) . . ?
C126 C121 C122 118.4(6) . . ?
C126 C121 P1 121.4(4) . . ?
C122 C121 P1 120.2(5) . . ?
C136 C131 C132 119.0(5) . . ?
C136 C131 P1 115.8(4) . . ?
C132 C131 P1 125.0(5) . . ?
C226 C221 C222 118.4(6) . . ?
C226 C221 P2 123.5(4) . . ?
C222 C221 P2 118.0(5) . . ?
C212 C211 C216 119.2(6) . . ?
C212 C211 P2 118.8(5) . . ?
C216 C211 P2 121.9(5) . . ?
C10 N4 C14 116.9(6) . . ?
C7 N3 C8 117.1(5) . . ?
C236 C231 C232 118.6(6) . . ?
C236 C231 P2 117.9(5) . . ?
C232 C231 P2 123.3(5) . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 114.7(5) . . ?
C4 C5 C6 123.5(6) . . ?
C233 C232 C231 119.7(7) . . ?
C233 C232 H232 120.1 . . ?
C231 C232 H232 120.1 . . ?
C134 C135 C136 119.5(6) . . ?
C134 C135 H135 120.3 . . ?
C136 C135 H135 120.3 . . ?
N2 C6 C7 120.2(5) . . ?
N2 C6 C5 114.6(5) . . ?
C7 C6 C5 125.2(5) . . ?
C225 C226 C221 120.3(6) . . ?
C225 C226 H226 119.9 . . ?
C221 C226 H226 119.9 . . ?
N2 C9 C8 120.6(6) . . ?
N2 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C131 C136 C135 121.4(6) . . ?
C131 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
C223 C222 C221 121.5(6) . . ?
C223 C222 H222 119.3 . . ?
C221 C222 H222 119.3 . . ?
N3 C7 C6 121.1(6) . . ?
N3 C7 C10 116.0(5) . . ?
C6 C7 C10 122.7(5) . . ?
N4 C10 C11 123.3(6) . . ?
N4 C10 C7 115.0(5) . . ?
C11 C10 C7 121.6(6) . . ?
C133 C132 C131 119.6(6) . . ?
C133 C132 H132 120.2 . . ?
C131 C132 H132 120.2 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C123 C122 C121 120.5(6) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C215 C216 C211 121.1(6) . . ?
C215 C216 H216 119.5 . . ?
C211 C216 H216 119.5 . . ?
N3 C8 C9 122.1(6) . . ?
N3 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C211 C212 C213 119.2(7) . . ?
C211 C212 H212 120.4 . . ?
C213 C212 H212 120.4 . . ?
C134 C133 C132 120.9(6) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C222 C223 C224 119.7(6) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C14 C13 C12 117.9(7) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C213 C214 C215 120.2(6) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 H214 119.9 . . ?
C225 C224 C223 120.1(6) . . ?
C225 C224 H224 119.9 . . ?
C223 C224 H224 119.9 . . ?
C234 C233 C232 120.4(7) . . ?
C234 C233 H233 119.8 . . ?
C232 C233 H233 119.8 . . ?
C125 C126 C121 120.8(6) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C236 C235 C234 119.6(7) . . ?
C236 C235 H235 120.2 . . ?
C234 C235 H235 120.2 . . ?
C135 C134 C133 119.7(6) . . ?
C135 C134 H134 120.1 . . ?
C133 C134 H134 120.1 . . ?
C112 C111 C116 119.1(7) . . ?
C112 C111 P1 118.8(7) . . ?
C116 C111 P1 121.9(7) . . ?
C224 C225 C226 120.0(6) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C124 C123 C122 120.7(6) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C235 C236 C231 121.4(7) . . ?
C235 C236 H236 119.3 . . ?
C231 C236 H236 119.3 . . ?
C123 C124 C125 119.6(7) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C13 C12 C11 119.9(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.1 . . ?
C111 C116 C115 119.4(9) . . ?
C111 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C10 C11 C12 117.6(8) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C111 C112 C113 120.5(9) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C126 C125 C124 120.0(7) . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C214 C215 C216 118.7(7) . . ?
C214 C215 H215 120.7 . . ?
C216 C215 H215 120.7 . . ?
C113 C114 C115 122.4(8) . . ?
C113 C114 H114 118.8 . . ?
C115 C114 H114 118.8 . . ?
C233 C234 C235 120.2(6) . . ?
C233 C234 H234 119.9 . . ?
C235 C234 H234 119.9 . . ?
C114 C115 C116 118.6(9) . . ?
C114 C115 H115 120.7 . . ?
C116 C115 H115 120.7 . . ?
C214 C213 C212 121.6(7) . . ?
C214 C213 H213 119.2 . . ?
C212 C213 H213 119.2 . . ?
C114 C113 C112 119.9(9) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
Cl1 C100 Cl2 119.5(10) . . ?
Cl1 C100 H10A 107.4 . . ?
Cl2 C100 H10A 107.4 . . ?
Cl1 C100 H10B 107.4 . . ?
Cl2 C100 H10B 107.4 . . ?
H10A C100 H10B 107.0 . . ?
F1 B1 F4 91.3(8) . . ?
F1 B1 F3 113.1(8) . . ?
F4 B1 F3 100.7(10) . . ?
F1 B1 F4A 96.6(10) . . ?
F4 B1 F4A 156.6(12) . . ?
F3 B1 F4A 96.4(9) . . ?
F1 B1 F2 125.2(8) . . ?
F4 B1 F2 79.7(9) . . ?
F3 B1 F2 121.7(8) . . ?
F4A B1 F2 77.7(9) . . ?

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
C111 P1 C121 C126 -67.3(6) . . . . ?
C131 P1 C121 C126 44.6(6) . . . . ?
Cu1 P1 C121 C126 164.9(5) . . . . ?
C111 P1 C121 C122 112.8(5) . . . . ?
C131 P1 C121 C122 -135.3(5) . . . . ?
Cu1 P1 C121 C122 -15.0(6) . . . . ?
C121 P1 C131 C136 70.3(5) . . . . ?
C111 P1 C131 C136 -178.8(5) . . . . ?
Cu1 P1 C131 C136 -56.7(5) . . . . ?
C121 P1 C131 C132 -115.1(5) . . . . ?
C111 P1 C131 C132 -4.2(7) . . . . ?
Cu1 P1 C131 C132 118.0(5) . . . . ?
C231 P2 C221 C226 20.0(6) . . . . ?
C211 P2 C221 C226 -89.5(5) . . . . ?
Cu1 P2 C221 C226 141.7(5) . . . . ?
C231 P2 C221 C222 -163.6(5) . . . . ?
C211 P2 C221 C222 86.9(5) . . . . ?
Cu1 P2 C221 C222 -41.8(5) . . . . ?
C231 P2 C211 C212 90.4(5) . . . . ?
C221 P2 C211 C212 -160.9(5) . . . . ?
Cu1 P2 C211 C212 -33.4(6) . . . . ?
C231 P2 C211 C216 -92.2(6) . . . . ?
C221 P2 C211 C216 16.5(6) . . . . ?
Cu1 P2 C211 C216 144.0(5) . . . . ?
C13 C14 N4 C10 0.2(10) . . . . ?
C221 P2 C231 C236 68.4(6) . . . . ?
C211 P2 C231 C236 176.4(5) . . . . ?
Cu1 P2 C231 C236 -56.0(5) . . . . ?
C221 P2 C231 C232 -116.7(5) . . . . ?
C211 P2 C231 C232 -8.7(6) . . . . ?
Cu1 P2 C231 C232 118.9(5) . . . . ?
C1 N1 C5 C4 3.8(9) . . . . ?
Cu1 N1 C5 C4 -159.7(5) . . . . ?
C1 N1 C5 C6 -179.3(5) . . . . ?
Cu1 N1 C5 C6 17.2(7) . . . . ?
C236 C231 C232 C233 0.5(10) . . . . ?
P2 C231 C232 C233 -174.3(5) . . . . ?
C9 N2 C6 C7 6.6(8) . . . . ?
Cu1 N2 C6 C7 -153.5(5) . . . . ?
C9 N2 C6 C5 -174.6(5) . . . . ?
Cu1 N2 C6 C5 25.3(6) . . . . ?
N1 C5 C6 N2 -29.1(8) . . . . ?
C4 C5 C6 N2 147.7(7) . . . . ?
N1 C5 C6 C7 149.6(6) . . . . ?
C4 C5 C6 C7 -33.6(10) . . . . ?
C222 C221 C226 C225 -1.1(9) . . . . ?
P2 C221 C226 C225 175.3(5) . . . . ?
C6 N2 C9 C8 2.5(9) . . . . ?
Cu1 N2 C9 C8 159.1(5) . . . . ?
C132 C131 C136 C135 -0.1(9) . . . . ?
P1 C131 C136 C135 174.8(5) . . . . ?
C134 C135 C136 C131 0.5(10) . . . . ?
C226 C221 C222 C223 1.1(9) . . . . ?
P2 C221 C222 C223 -175.5(5) . . . . ?
C8 N3 C7 C6 6.0(9) . . . . ?
C8 N3 C7 C10 -168.6(6) . . . . ?
N2 C6 C7 N3 -11.2(9) . . . . ?
C5 C6 C7 N3 170.1(6) . . . . ?
N2 C6 C7 C10 163.0(6) . . . . ?
C5 C6 C7 C10 -15.7(9) . . . . ?
C14 N4 C10 C11 -0.8(10) . . . . ?
C14 N4 C10 C7 -177.9(6) . . . . ?
N3 C7 C10 N4 133.3(6) . . . . ?
C6 C7 C10 N4 -41.1(8) . . . . ?
N3 C7 C10 C11 -43.8(9) . . . . ?
C6 C7 C10 C11 141.8(7) . . . . ?
C136 C131 C132 C133 -0.2(9) . . . . ?
P1 C131 C132 C133 -174.7(5) . . . . ?
C126 C121 C122 C123 0.4(10) . . . . ?
P1 C121 C122 C123 -179.6(5) . . . . ?
C212 C211 C216 C215 -1.0(10) . . . . ?
P2 C211 C216 C215 -178.4(6) . . . . ?
C7 N3 C8 C9 3.3(10) . . . . ?
N2 C9 C8 N3 -7.8(10) . . . . ?
C216 C211 C212 C213 2.5(10) . . . . ?
P2 C211 C212 C213 179.9(6) . . . . ?
C131 C132 C133 C134 0.2(11) . . . . ?
C221 C222 C223 C224 -0.2(10) . . . . ?
N4 C14 C13 C12 -0.3(12) . . . . ?
C222 C223 C224 C225 -0.6(11) . . . . ?
C231 C232 C233 C234 0.8(10) . . . . ?
C122 C121 C126 C125 -0.9(11) . . . . ?
P1 C121 C126 C125 179.2(6) . . . . ?
C5 N1 C1 C2 -2.4(10) . . . . ?
Cu1 N1 C1 C2 158.8(6) . . . . ?
C3 C2 C1 N1 -0.5(11) . . . . ?
C136 C135 C134 C133 -0.6(10) . . . . ?
C132 C133 C134 C135 0.2(11) . . . . ?
C121 P1 C111 C112 170.9(6) . . . . ?
C131 P1 C111 C112 61.9(7) . . . . ?
Cu1 P1 C111 C112 -57.7(7) . . . . ?
C121 P1 C111 C116 -14.3(8) . . . . ?
C131 P1 C111 C116 -123.3(7) . . . . ?
Cu1 P1 C111 C116 117.0(7) . . . . ?
C223 C224 C225 C226 0.6(11) . . . . ?
C221 C226 C225 C224 0.3(10) . . . . ?
C121 C122 C123 C124 0.1(11) . . . . ?
N1 C5 C4 C3 -2.3(11) . . . . ?
C6 C5 C4 C3 -178.9(6) . . . . ?
C1 C2 C3 C4 2.0(12) . . . . ?
C5 C4 C3 C2 -0.7(12) . . . . ?
C234 C235 C236 C231 1.6(11) . . . . ?
C232 C231 C236 C235 -1.8(10) . . . . ?
P2 C231 C236 C235 173.4(5) . . . . ?
C122 C123 C124 C125 -0.1(12) . . . . ?
C14 C13 C12 C11 0.9(13) . . . . ?
C112 C111 C116 C115 2.4(12) . . . . ?
P1 C111 C116 C115 -172.3(6) . . . . ?
N4 C10 C11 C12 1.4(11) . . . . ?
C7 C10 C11 C12 178.3(7) . . . . ?
C13 C12 C11 C10 -1.4(13) . . . . ?
C116 C111 C112 C113 -1.0(12) . . . . ?
P1 C111 C112 C113 173.9(6) . . . . ?
C121 C126 C125 C124 0.9(12) . . . . ?
C123 C124 C125 C126 -0.4(13) . . . . ?
C213 C214 C215 C216 -1.6(12) . . . . ?
C211 C216 C215 C214 0.6(11) . . . . ?
C232 C233 C234 C235 -1.0(12) . . . . ?
C236 C235 C234 C233 -0.2(12) . . . . ?
C113 C114 C115 C116 -1.2(12) . . . . ?
C111 C116 C115 C114 -1.4(12) . . . . ?
C215 C214 C213 C212 3.2(13) . . . . ?
C211 C212 C213 C214 -3.6(12) . . . . ?
C115 C114 C113 C112 2.7(13) . . . . ?
C111 C112 C113 C114 -1.6(12) . . . . ?

_refine_diff_density_max         2.182
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1812211'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 B Cu F4 N P2 S'
_chemical_formula_weight         886.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8372(5)
_cell_length_b                   11.9688(6)
_cell_length_c                   17.1523(7)
_cell_angle_alpha                90.664(2)
_cell_angle_beta                 105.748(2)
_cell_angle_gamma                101.455(2)
_cell_volume                     2093.57(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.34

_exptl_crystal_description       PRISM
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.702
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28011
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8536
_reflns_number_gt                7269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Notepad

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+1.1030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8536
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.50854(2) 0.21308(2) 0.23366(2) 0.02042(9) Uani 1 1 d . . . . .
S1 S 0.57654(5) 0.39681(5) 0.15365(3) 0.02350(13) Uani 1 1 d . . . . .
P1 P 0.65197(5) 0.10063(5) 0.23315(3) 0.02029(13) Uani 1 1 d . . . . .
P2 P 0.49026(5) 0.31990(5) 0.33720(3) 0.01910(13) Uani 1 1 d . . . . .
N1 N 0.35215(17) 0.19542(16) 0.13385(10) 0.0219(4) Uani 1 1 d . . . . .
C111 C 0.7941(2) 0.11594(19) 0.32211(13) 0.0239(5) Uani 1 1 d . . . . .
C121 C 0.5876(2) -0.05328(19) 0.22299(12) 0.0225(4) Uani 1 1 d . . . . .
C231 C 0.6267(2) 0.44275(19) 0.36668(12) 0.0216(4) Uani 1 1 d . . . . .
C211 C 0.4913(2) 0.2471(2) 0.42982(13) 0.0243(5) Uani 1 1 d . . . . .
C131 C 0.7196(2) 0.12731(19) 0.14719(13) 0.0235(5) Uani 1 1 d . . . . .
C221 C 0.3458(2) 0.38301(19) 0.32036(13) 0.0226(5) Uani 1 1 d . . . . .
C5 C 0.3620(2) 0.23848(19) 0.06231(13) 0.0236(5) Uani 1 1 d . . . . .
C232 C 0.6132(2) 0.5513(2) 0.38651(13) 0.0285(5) Uani 1 1 d . . . . .
H232 H 0.5314 0.5636 0.3871 0.034 Uiso 1 1 calc R U . . .
C212 C 0.3981(2) 0.1465(2) 0.42326(15) 0.0342(6) Uani 1 1 d . . . . .
H212 H 0.3413 0.1179 0.3728 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6950(2) 0.4622(2) 0.10778(14) 0.0259(5) Uani 1 1 d . . . . .
C10 C 0.8096(2) 0.5403(2) 0.14444(16) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.8307 0.5645 0.1991 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2365(2) 0.1322(2) 0.13678(14) 0.0278(5) Uani 1 1 d . . . . .
H1 H 0.2293 0.1030 0.1857 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5394(2) 0.3411(2) 0.00177(14) 0.0297(5) Uani 1 1 d . . . . .
H7 H 0.5027 0.3073 -0.0507 0.036 Uiso 1 1 calc R U . . .
C136 C 0.8185(2) 0.2222(2) 0.15032(15) 0.0318(5) Uani 1 1 d . . . . .
H136 H 0.8552 0.2691 0.1980 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6598(2) 0.4242(2) 0.02550(14) 0.0298(5) Uani 1 1 d . . . . .
C6 C 0.4841(2) 0.31650(19) 0.06313(12) 0.0244(5) Uani 1 1 d . . . . .
C226 C 0.2914(2) 0.4183(2) 0.24380(13) 0.0263(5) Uani 1 1 d . . . . .
H226 H 0.3254 0.4049 0.2011 0.032 Uiso 1 1 calc R U . . .
C236 C 0.7500(2) 0.4265(2) 0.36616(16) 0.0355(6) Uani 1 1 d . . . . .
H236 H 0.7604 0.3543 0.3523 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1277(2) 0.1086(2) 0.06972(16) 0.0347(6) Uani 1 1 d . . . . .
H2 H 0.0481 0.0667 0.0741 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1393(2) 0.1485(2) -0.00357(16) 0.0376(6) Uani 1 1 d . . . . .
H3 H 0.0682 0.1318 -0.0498 0.045 Uiso 1 1 calc R U . . .
C122 C 0.6714(2) -0.1288(2) 0.22496(14) 0.0307(5) Uani 1 1 d . . . . .
H122 H 0.7593 -0.1007 0.2286 0.037 Uiso 1 1 calc R U . . .
C135 C 0.8630(3) 0.2476(2) 0.08236(18) 0.0415(7) Uani 1 1 d . . . . .
H135 H 0.9305 0.3104 0.0851 0.050 Uiso 1 1 calc R U . . .
C123 C 0.6235(3) -0.2453(2) 0.22152(15) 0.0356(6) Uani 1 1 d . . . . .
H123 H 0.6794 -0.2955 0.2233 0.043 Uiso 1 1 calc R U . . .
C216 C 0.5796(2) 0.2862(2) 0.50483(14) 0.0325(5) Uani 1 1 d . . . . .
H216 H 0.6434 0.3526 0.5097 0.039 Uiso 1 1 calc R U . . .
C112 C 0.7757(2) 0.1358(2) 0.39764(14) 0.0294(5) Uani 1 1 d . . . . .
H112 H 0.6944 0.1458 0.4011 0.035 Uiso 1 1 calc R U . . .
C134 C 0.8075(3) 0.1801(3) 0.01123(17) 0.0429(7) Uani 1 1 d . . . . .
H134 H 0.8372 0.1976 -0.0341 0.051 Uiso 1 1 calc R U . . .
C113 C 0.8779(3) 0.1410(2) 0.46846(15) 0.0383(6) Uani 1 1 d . . . . .
H113 H 0.8647 0.1538 0.5189 0.046 Uiso 1 1 calc R U . . .
C126 C 0.4560(2) -0.0967(2) 0.21593(13) 0.0268(5) Uani 1 1 d . . . . .
H126 H 0.3993 -0.0472 0.2138 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2572(2) 0.2133(2) -0.00771(14) 0.0319(5) Uani 1 1 d . . . . .
H4 H 0.2667 0.2400 -0.0569 0.038 Uiso 1 1 calc R U . . .
C116 C 0.9163(2) 0.1014(2) 0.31780(16) 0.0344(6) Uani 1 1 d . . . . .
H116 H 0.9300 0.0878 0.2676 0.041 Uiso 1 1 calc R U . . .
C224 C 0.1366(3) 0.4934(3) 0.29359(17) 0.0517(8) Uani 1 1 d . . . . .
H224 H 0.0680 0.5319 0.2851 0.062 Uiso 1 1 calc R U . . .
C125 C 0.4090(2) -0.2139(2) 0.21211(14) 0.0328(6) Uani 1 1 d . . . . .
H125 H 0.3208 -0.2428 0.2073 0.039 Uiso 1 1 calc R U . . .
C132 C 0.6638(2) 0.0595(2) 0.07465(14) 0.0299(5) Uani 1 1 d . . . . .
H132 H 0.5969 -0.0040 0.0716 0.036 Uiso 1 1 calc R U . . .
C114 C 0.9982(3) 0.1270(2) 0.46309(17) 0.0419(7) Uani 1 1 d . . . . .
H114 H 1.0669 0.1310 0.5101 0.050 Uiso 1 1 calc R U . . .
C214 C 0.4776(3) 0.1289(3) 0.56649(17) 0.0503(8) Uani 1 1 d . . . . .
H214 H 0.4721 0.0900 0.6124 0.060 Uiso 1 1 calc R U . . .
C235 C 0.8572(3) 0.5168(3) 0.38608(18) 0.0477(7) Uani 1 1 d . . . . .
H235 H 0.9396 0.5048 0.3869 0.057 Uiso 1 1 calc R U . . .
C133 C 0.7079(3) 0.0867(2) 0.00710(15) 0.0377(6) Uani 1 1 d . . . . .
H133 H 0.6699 0.0415 -0.0413 0.045 Uiso 1 1 calc R U . . .
C124 C 0.4927(3) -0.2874(2) 0.21545(14) 0.0365(6) Uani 1 1 d . . . . .
H124 H 0.4611 -0.3658 0.2136 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8920(3) 0.5813(2) 0.09723(18) 0.0400(6) Uani 1 1 d . . . . .
H11 H 0.9703 0.6332 0.1205 0.048 Uiso 1 1 calc R U . . .
C225 C 0.1877(2) 0.4729(3) 0.23082(16) 0.0385(6) Uani 1 1 d . . . . .
H225 H 0.1521 0.4960 0.1795 0.046 Uiso 1 1 calc R U . . .
C222 C 0.2915(2) 0.4012(3) 0.38251(15) 0.0406(7) Uani 1 1 d . . . . .
H222 H 0.3249 0.3760 0.4335 0.049 Uiso 1 1 calc R U . . .
C215 C 0.5722(3) 0.2255(3) 0.57270(15) 0.0441(7) Uani 1 1 d . . . . .
H215 H 0.6323 0.2509 0.6228 0.053 Uiso 1 1 calc R U . . .
C233 C 0.7210(3) 0.6419(2) 0.40545(16) 0.0407(6) Uani 1 1 d . . . . .
H233 H 0.7110 0.7145 0.4186 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7443(3) 0.4682(2) -0.02137(16) 0.0385(6) Uani 1 1 d . . . . .
H13 H 0.7232 0.4453 -0.0762 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8584(3) 0.5454(2) 0.01503(18) 0.0442(7) Uani 1 1 d . . . . .
H12 H 0.9146 0.5744 -0.0158 0.053 Uiso 1 1 calc R U . . .
C213 C 0.3901(3) 0.0890(3) 0.49199(17) 0.0479(7) Uani 1 1 d . . . . .
H213 H 0.3256 0.0234 0.4879 0.057 Uiso 1 1 calc R U . . .
C234 C 0.8420(3) 0.6246(3) 0.40479(18) 0.0480(7) Uani 1 1 d . . . . .
H234 H 0.9138 0.6856 0.4170 0.058 Uiso 1 1 calc R U . . .
C115 C 1.0179(3) 0.1070(3) 0.38840(18) 0.0441(7) Uani 1 1 d . . . . .
H115 H 1.0995 0.0972 0.3853 0.053 Uiso 1 1 calc R U . . .
C223 C 0.1880(3) 0.4564(3) 0.36925(17) 0.0569(9) Uani 1 1 d . . . . .
H223 H 0.1526 0.4688 0.4115 0.068 Uiso 1 1 calc R U . . .
F2 F 0.1789(2) 0.9468(2) 0.28607(14) 0.0960(8) Uani 1 1 d . . . . .
F1 F 0.1189(2) 0.8256(3) 0.17663(16) 0.1173(12) Uani 1 1 d . . . . .
F4 F -0.0211(3) 0.9076(4) 0.20350(17) 0.1563(17) Uani 1 1 d . . . . .
B1 B 0.0806(3) 0.8634(3) 0.2410(2) 0.0455(8) Uani 1 1 d . . . . .
F3 F 0.0499(6) 0.7840(4) 0.2827(3) 0.241(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.0303(17) . ?
Cu1 P1 2.2507(6) . ?
Cu1 P2 2.2509(6) . ?
Cu1 S1 2.6902(6) . ?
S1 C9 1.744(2) . ?
S1 C6 1.754(2) . ?
P1 C131 1.822(2) . ?
P1 C121 1.824(2) . ?
P1 C111 1.827(2) . ?
P2 C211 1.819(2) . ?
P2 C231 1.822(2) . ?
P2 C221 1.826(2) . ?
N1 C1 1.343(3) . ?
N1 C5 1.359(3) . ?
C111 C112 1.388(3) . ?
C111 C116 1.391(3) . ?
C121 C126 1.389(3) . ?
C121 C122 1.397(3) . ?
C231 C232 1.385(3) . ?
C231 C236 1.390(3) . ?
C211 C216 1.390(3) . ?
C211 C212 1.390(3) . ?
C131 C136 1.388(3) . ?
C131 C132 1.395(3) . ?
C221 C222 1.384(3) . ?
C221 C226 1.393(3) . ?
C5 C4 1.393(3) . ?
C5 C6 1.457(3) . ?
C232 C233 1.388(3) . ?
C232 H232 0.9300 . ?
C212 C213 1.386(4) . ?
C212 H212 0.9300 . ?
C9 C10 1.383(3) . ?
C9 C8 1.403(3) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C1 C2 1.385(3) . ?
C1 H1 0.9300 . ?
C7 C6 1.354(3) . ?
C7 C8 1.430(4) . ?
C7 H7 0.9300 . ?
C136 C135 1.392(3) . ?
C136 H136 0.9300 . ?
C8 C13 1.407(3) . ?
C226 C225 1.378(3) . ?
C226 H226 0.9300 . ?
C236 C235 1.383(4) . ?
C236 H236 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C122 C123 1.383(4) . ?
C122 H122 0.9300 . ?
C135 C134 1.374(4) . ?
C135 H135 0.9300 . ?
C123 C124 1.381(4) . ?
C123 H123 0.9300 . ?
C216 C215 1.392(4) . ?
C216 H216 0.9300 . ?
C112 C113 1.395(3) . ?
C112 H112 0.9300 . ?
C134 C133 1.379(4) . ?
C134 H134 0.9300 . ?
C113 C114 1.374(4) . ?
C113 H113 0.9300 . ?
C126 C125 1.388(3) . ?
C126 H126 0.9300 . ?
C4 H4 0.9300 . ?
C116 C115 1.388(4) . ?
C116 H116 0.9300 . ?
C224 C225 1.378(4) . ?
C224 C223 1.382(4) . ?
C224 H224 0.9300 . ?
C125 C124 1.374(4) . ?
C125 H125 0.9300 . ?
C132 C133 1.387(3) . ?
C132 H132 0.9300 . ?
C114 C115 1.380(4) . ?
C114 H114 0.9300 . ?
C214 C215 1.366(4) . ?
C214 C213 1.382(4) . ?
C214 H214 0.9300 . ?
C235 C234 1.378(4) . ?
C235 H235 0.9300 . ?
C133 H133 0.9300 . ?
C124 H124 0.9300 . ?
C11 C12 1.397(4) . ?
C11 H11 0.9300 . ?
C225 H225 0.9300 . ?
C222 C223 1.381(4) . ?
C222 H222 0.9300 . ?
C215 H215 0.9300 . ?
C233 C234 1.371(4) . ?
C233 H233 0.9300 . ?
C13 C12 1.374(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C213 H213 0.9300 . ?
C234 H234 0.9300 . ?
C115 H115 0.9300 . ?
C223 H223 0.9300 . ?
F2 B1 1.357(4) . ?
F1 B1 1.381(4) . ?
F4 B1 1.327(4) . ?
B1 F3 1.244(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 P1 116.39(5) . . ?
N1 Cu1 P2 113.17(5) . . ?
P1 Cu1 P2 129.37(2) . . ?
N1 Cu1 S1 77.76(5) . . ?
P1 Cu1 S1 106.55(2) . . ?
P2 Cu1 S1 93.08(2) . . ?
C9 S1 C6 91.56(11) . . ?
C9 S1 Cu1 142.85(7) . . ?
C6 S1 Cu1 87.80(8) . . ?
C131 P1 C121 104.03(10) . . ?
C131 P1 C111 105.27(10) . . ?
C121 P1 C111 102.02(10) . . ?
C131 P1 Cu1 110.27(7) . . ?
C121 P1 Cu1 116.75(7) . . ?
C111 P1 Cu1 117.09(7) . . ?
C211 P2 C231 105.22(10) . . ?
C211 P2 C221 103.01(10) . . ?
C231 P2 C221 103.63(10) . . ?
C211 P2 Cu1 115.18(8) . . ?
C231 P2 Cu1 110.62(7) . . ?
C221 P2 Cu1 117.82(7) . . ?
C1 N1 C5 118.52(18) . . ?
C1 N1 Cu1 118.86(15) . . ?
C5 N1 Cu1 122.46(14) . . ?
C112 C111 C116 119.0(2) . . ?
C112 C111 P1 117.81(17) . . ?
C116 C111 P1 123.04(18) . . ?
C126 C121 C122 119.3(2) . . ?
C126 C121 P1 120.51(17) . . ?
C122 C121 P1 120.19(17) . . ?
C232 C231 C236 118.7(2) . . ?
C232 C231 P2 123.63(17) . . ?
C236 C231 P2 117.61(18) . . ?
C216 C211 C212 119.5(2) . . ?
C216 C211 P2 123.60(19) . . ?
C212 C211 P2 116.88(17) . . ?
C136 C131 C132 119.1(2) . . ?
C136 C131 P1 120.24(18) . . ?
C132 C131 P1 120.38(18) . . ?
C222 C221 C226 118.7(2) . . ?
C222 C221 P2 121.81(17) . . ?
C226 C221 P2 119.40(16) . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 117.17(18) . . ?
C4 C5 C6 121.6(2) . . ?
C231 C232 C233 120.4(2) . . ?
C231 C232 H232 119.8 . . ?
C233 C232 H232 119.8 . . ?
C213 C212 C211 119.9(2) . . ?
C213 C212 H212 120.0 . . ?
C211 C212 H212 120.0 . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 S1 126.91(19) . . ?
C8 C9 S1 110.56(18) . . ?
C9 C10 C11 117.9(2) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C6 C7 C8 113.4(2) . . ?
C6 C7 H7 123.3 . . ?
C8 C7 H7 123.3 . . ?
C131 C136 C135 120.2(2) . . ?
C131 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C9 C8 C13 118.5(2) . . ?
C9 C8 C7 112.6(2) . . ?
C13 C8 C7 128.9(2) . . ?
C7 C6 C5 129.4(2) . . ?
C7 C6 S1 111.85(18) . . ?
C5 C6 S1 118.72(16) . . ?
C225 C226 C221 120.5(2) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C235 C236 C231 120.5(2) . . ?
C235 C236 H236 119.7 . . ?
C231 C236 H236 119.7 . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C123 C122 C121 120.0(2) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C134 C135 C136 120.3(3) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C124 C123 C122 120.2(2) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C211 C216 C215 119.6(3) . . ?
C211 C216 H216 120.2 . . ?
C215 C216 H216 120.2 . . ?
C111 C112 C113 120.8(2) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C135 C134 C133 120.0(2) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C114 C113 C112 119.4(2) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C121 C126 C125 120.2(2) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C115 C116 C111 120.0(2) . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C225 C224 C223 119.6(2) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C124 C125 C126 120.0(2) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C133 C132 C131 120.1(2) . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C113 C114 C115 120.4(2) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C215 C214 C213 120.1(2) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C234 C235 C236 120.1(2) . . ?
C234 C235 H235 119.9 . . ?
C236 C235 H235 119.9 . . ?
C134 C133 C132 120.4(3) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C125 C124 C123 120.3(2) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C224 C225 C226 120.3(2) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C223 C222 C221 120.4(2) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C214 C215 C216 120.6(3) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C234 C233 C232 120.2(3) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C12 C13 C8 119.1(2) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C214 C213 C212 120.2(3) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C233 C234 C235 119.9(2) . . ?
C233 C234 H234 120.0 . . ?
C235 C234 H234 120.0 . . ?
C114 C115 C116 120.3(2) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C222 C223 C224 120.4(2) . . ?
C222 C223 H223 119.8 . . ?
C224 C223 H223 119.8 . . ?
F3 B1 F4 112.2(4) . . ?
F3 B1 F2 111.5(4) . . ?
F4 B1 F2 110.0(3) . . ?
F3 B1 F1 111.8(4) . . ?
F4 B1 F1 102.1(3) . . ?
F2 B1 F1 108.7(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
C131 P1 C111 C112 160.18(18) . . . . ?
C121 P1 C111 C112 -91.45(19) . . . . ?
Cu1 P1 C111 C112 37.3(2) . . . . ?
C131 P1 C111 C116 -24.0(2) . . . . ?
C121 P1 C111 C116 84.3(2) . . . . ?
Cu1 P1 C111 C116 -146.94(18) . . . . ?
C131 P1 C121 C126 -121.67(17) . . . . ?
C111 P1 C121 C126 129.01(17) . . . . ?
Cu1 P1 C121 C126 0.06(19) . . . . ?
C131 P1 C121 C122 60.47(19) . . . . ?
C111 P1 C121 C122 -48.85(19) . . . . ?
Cu1 P1 C121 C122 -177.80(15) . . . . ?
C211 P2 C231 C232 -96.06(19) . . . . ?
C221 P2 C231 C232 11.8(2) . . . . ?
Cu1 P2 C231 C232 138.95(17) . . . . ?
C211 P2 C231 C236 86.36(19) . . . . ?
C221 P2 C231 C236 -165.82(18) . . . . ?
Cu1 P2 C231 C236 -38.64(19) . . . . ?
C231 P2 C211 C216 1.7(2) . . . . ?
C221 P2 C211 C216 -106.6(2) . . . . ?
Cu1 P2 C211 C216 123.81(18) . . . . ?
C231 P2 C211 C212 -177.77(18) . . . . ?
C221 P2 C211 C212 74.0(2) . . . . ?
Cu1 P2 C211 C212 -55.68(19) . . . . ?
C121 P1 C131 C136 -155.27(18) . . . . ?
C111 P1 C131 C136 -48.4(2) . . . . ?
Cu1 P1 C131 C136 78.79(18) . . . . ?
C121 P1 C131 C132 31.3(2) . . . . ?
C111 P1 C131 C132 138.20(18) . . . . ?
Cu1 P1 C131 C132 -94.64(18) . . . . ?
C211 P2 C221 C222 20.7(2) . . . . ?
C231 P2 C221 C222 -88.8(2) . . . . ?
Cu1 P2 C221 C222 148.7(2) . . . . ?
C211 P2 C221 C226 -161.99(19) . . . . ?
C231 P2 C221 C226 88.5(2) . . . . ?
Cu1 P2 C221 C226 -34.0(2) . . . . ?
C1 N1 C5 C4 -3.2(3) . . . . ?
Cu1 N1 C5 C4 172.07(17) . . . . ?
C1 N1 C5 C6 173.7(2) . . . . ?
Cu1 N1 C5 C6 -11.1(3) . . . . ?
C236 C231 C232 C233 0.0(3) . . . . ?
P2 C231 C232 C233 -177.54(19) . . . . ?
C216 C211 C212 C213 3.0(4) . . . . ?
P2 C211 C212 C213 -177.5(2) . . . . ?
C6 S1 C9 C10 -177.9(2) . . . . ?
Cu1 S1 C9 C10 -89.4(2) . . . . ?
C6 S1 C9 C8 1.60(17) . . . . ?
Cu1 S1 C9 C8 90.01(19) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
S1 C9 C10 C11 179.17(18) . . . . ?
C5 N1 C1 C2 0.5(3) . . . . ?
Cu1 N1 C1 C2 -175.01(18) . . . . ?
C132 C131 C136 C135 -1.4(3) . . . . ?
P1 C131 C136 C135 -174.91(18) . . . . ?
C10 C9 C8 C13 -0.6(3) . . . . ?
S1 C9 C8 C13 179.96(18) . . . . ?
C10 C9 C8 C7 178.2(2) . . . . ?
S1 C9 C8 C7 -1.3(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C6 C7 C8 C13 178.7(2) . . . . ?
C8 C7 C6 C5 179.0(2) . . . . ?
C8 C7 C6 S1 1.1(3) . . . . ?
N1 C5 C6 C7 155.1(2) . . . . ?
C4 C5 C6 C7 -28.0(4) . . . . ?
N1 C5 C6 S1 -27.1(3) . . . . ?
C4 C5 C6 S1 149.78(19) . . . . ?
C9 S1 C6 C7 -1.55(18) . . . . ?
Cu1 S1 C6 C7 -144.38(16) . . . . ?
C9 S1 C6 C5 -179.75(17) . . . . ?
Cu1 S1 C6 C5 37.42(16) . . . . ?
C222 C221 C226 C225 1.7(4) . . . . ?
P2 C221 C226 C225 -175.8(2) . . . . ?
C232 C231 C236 C235 0.8(4) . . . . ?
P2 C231 C236 C235 178.5(2) . . . . ?
N1 C1 C2 C3 2.1(4) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C126 C121 C122 C123 -1.3(3) . . . . ?
P1 C121 C122 C123 176.60(18) . . . . ?
C131 C136 C135 C134 1.3(4) . . . . ?
C121 C122 C123 C124 0.5(4) . . . . ?
C212 C211 C216 C215 -1.2(4) . . . . ?
P2 C211 C216 C215 179.34(19) . . . . ?
C116 C111 C112 C113 -0.1(4) . . . . ?
P1 C111 C112 C113 175.82(19) . . . . ?
C136 C135 C134 C133 -0.3(4) . . . . ?
C111 C112 C113 C114 0.5(4) . . . . ?
C122 C121 C126 C125 1.0(3) . . . . ?
P1 C121 C126 C125 -176.93(16) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
N1 C5 C4 C3 3.4(3) . . . . ?
C6 C5 C4 C3 -173.3(2) . . . . ?
C112 C111 C116 C115 -0.1(4) . . . . ?
P1 C111 C116 C115 -175.8(2) . . . . ?
C121 C126 C125 C124 0.1(3) . . . . ?
C136 C131 C132 C133 0.5(3) . . . . ?
P1 C131 C132 C133 174.03(18) . . . . ?
C112 C113 C114 C115 -0.5(4) . . . . ?
C231 C236 C235 C234 -1.6(4) . . . . ?
C135 C134 C133 C132 -0.6(4) . . . . ?
C131 C132 C133 C134 0.5(4) . . . . ?
C126 C125 C124 C123 -0.9(3) . . . . ?
C122 C123 C124 C125 0.5(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C223 C224 C225 C226 -1.5(5) . . . . ?
C221 C226 C225 C224 0.1(4) . . . . ?
C226 C221 C222 C223 -2.0(4) . . . . ?
P2 C221 C222 C223 175.4(3) . . . . ?
C213 C214 C215 C216 1.6(5) . . . . ?
C211 C216 C215 C214 -1.1(4) . . . . ?
C231 C232 C233 C234 -0.1(4) . . . . ?
C9 C8 C13 C12 0.8(4) . . . . ?
C7 C8 C13 C12 -177.7(2) . . . . ?
C8 C13 C12 C11 -0.2(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C215 C214 C213 C212 0.2(5) . . . . ?
C211 C212 C213 C214 -2.5(4) . . . . ?
C232 C233 C234 C235 -0.7(4) . . . . ?
C236 C235 C234 C233 1.5(5) . . . . ?
C113 C114 C115 C116 0.3(4) . . . . ?
C111 C116 C115 C114 0.0(4) . . . . ?
C221 C222 C223 C224 0.6(5) . . . . ?
C225 C224 C223 C222 1.2(5) . . . . ?

_refine_diff_density_max         0.906
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

