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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ank130
_database_code_depnum_ccdc_archive 'CCDC 1531313'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
_audit_creation_date             2015-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Cu N6, B F4, C H2 Cl2'
_chemical_formula_sum            'C25 H24 B Cl2 Cu F4 N6'
_chemical_formula_weight         629.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c25 h22 b1 cu1 f4 n6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.15632(15)
_cell_length_b                   11.63305(16)
_cell_length_c                   22.4830(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.7581(13)
_cell_angle_gamma                90
_cell_volume                     2845.85(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11560
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      68.8080
_cell_measurement_theta_min      4.0870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.897
_diffrn_reflns_theta_min         4.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -57.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  -42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -57.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega -106.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -99.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega -117.00    3.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -57.0000  -30.0000 120

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.6014   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  105.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  153.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   63.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  152.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  138.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   38.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  139.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   32.0000  -61.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega  127.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667  111.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega  101.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667  111.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 13 omega  105.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
 14 omega  101.00  166.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667  111.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega   97.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
 16 omega  103.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667  111.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 17 omega   70.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   32.0000  -61.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   64.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   63.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 19 omega   65.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   63.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   63.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   68.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   50.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   66.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   50.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   64.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   38.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   64.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   63.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 25 omega   64.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   63.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 26 omega   68.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   50.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 27 omega   64.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   63.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   63.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   66.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   50.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 30 omega   64.00  172.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   38.0000  120.0000 108

#__ type_ start__ end____ width___ exp.time_
 31 omega   63.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   63.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   63.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   17.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      104.7667  -38.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 35 omega    6.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014   77.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 36 omega  -60.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014   77.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 37 omega -123.00  -70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -57.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 38 omega -115.00  -73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014 -125.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
 39 omega -123.00  -83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014 -125.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 40 omega -124.00  -75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014 -125.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 41 omega -126.00  -80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -99.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 42 omega -119.00  -94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.6014  -57.0000   60.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1331127000
_diffrn_orient_matrix_UB_12      -0.0417417000
_diffrn_orient_matrix_UB_13      -0.0056908000
_diffrn_orient_matrix_UB_21      -0.0061831000
_diffrn_orient_matrix_UB_22      -0.0353240000
_diffrn_orient_matrix_UB_23      -0.0666486000
_diffrn_orient_matrix_UB_31      0.0477837000
_diffrn_orient_matrix_UB_32      -0.1206237000
_diffrn_orient_matrix_UB_33      0.0214984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4715
_reflns_number_total             5244
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+1.6726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Rotating group:
 N3(H3A,H3B), N6(H6A,H6B)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.71501(3) 0.95576(3) 0.27284(2) 0.03967(13) Uani 1 1 d . . . . .
N1 N 0.87764(18) 1.02339(17) 0.26154(9) 0.0374(4) Uani 1 1 d . . . . .
N2 N 0.82930(16) 0.87320(16) 0.34239(8) 0.0331(4) Uani 1 1 d . . . . .
N3 N 0.6939(2) 0.5478(2) 0.49948(11) 0.0572(6) Uani 1 1 d . . . . .
H3A H 0.7582 0.5130 0.5202 0.069 Uiso 1 1 d GR . . . .
H3B H 0.6563 0.5813 0.5245 0.069 Uiso 1 1 d GR . . . .
N4 N 0.61030(18) 0.87138(17) 0.20012(9) 0.0389(4) Uani 1 1 d . . . . .
N5 N 0.55536(16) 1.04311(15) 0.26733(8) 0.0321(4) Uani 1 1 d . . . . .
N6 N 0.4867(2) 1.41945(18) 0.41279(10) 0.0458(5) Uani 1 1 d . . . . .
H6A H 0.5562 1.4383 0.4359 0.055 Uiso 1 1 d GR . . . .
H6B H 0.4574 1.4769 0.3901 0.055 Uiso 1 1 d GR . . . .
C1 C 0.9014(2) 1.1007(2) 0.22165(12) 0.0466(6) Uani 1 1 d . . . . .
H1 H 0.8365 1.1277 0.1915 0.056 Uiso 1 1 calc R . . . .
C2 C 1.0179(3) 1.1423(2) 0.22318(13) 0.0511(6) Uani 1 1 d . . . . .
H2 H 1.0307 1.1969 0.1950 0.061 Uiso 1 1 calc R . . . .
C3 C 1.1152(2) 1.1016(2) 0.26718(13) 0.0478(6) Uani 1 1 d . . . . .
H3 H 1.1943 1.1292 0.2695 0.057 Uiso 1 1 calc R . . . .
C4 C 1.0932(2) 1.0193(2) 0.30773(12) 0.0434(5) Uani 1 1 d . . . . .
H4 H 1.1575 0.9892 0.3372 0.052 Uiso 1 1 calc R . . . .
C5 C 0.9736(2) 0.98255(19) 0.30371(10) 0.0354(5) Uani 1 1 d . . . . .
C6 C 0.9425(2) 0.8980(2) 0.34598(10) 0.0364(5) Uani 1 1 d . . . . .
H6 H 1.0039 0.8627 0.3750 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7984(2) 0.78846(19) 0.38195(10) 0.0340(4) Uani 1 1 d . . . . .
C8 C 0.8747(2) 0.6959(2) 0.40373(11) 0.0425(5) Uani 1 1 d . . . . .
H8 H 0.9492 0.6874 0.3921 0.051 Uiso 1 1 calc R . . . .
C9 C 0.8400(2) 0.6166(2) 0.44259(12) 0.0497(6) Uani 1 1 d . . . . .
H9 H 0.8910 0.5544 0.4564 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7294(2) 0.6288(2) 0.46126(11) 0.0451(6) Uani 1 1 d . . . . .
C11 C 0.6517(2) 0.7197(2) 0.43787(11) 0.0428(5) Uani 1 1 d . . . . .
H11 H 0.5768 0.7279 0.4491 0.051 Uiso 1 1 calc R . . . .
C12 C 0.6852(2) 0.7974(2) 0.39827(11) 0.0388(5) Uani 1 1 d . . . . .
H12 H 0.6316 0.8565 0.3822 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6394(3) 0.7864(2) 0.16599(13) 0.0499(6) Uani 1 1 d . . . . .
H13 H 0.7188 0.7569 0.1758 0.060 Uiso 1 1 calc R . . . .
C14 C 0.5571(3) 0.7401(3) 0.11680(13) 0.0575(7) Uani 1 1 d . . . . .
H14 H 0.5814 0.6819 0.0937 0.069 Uiso 1 1 calc R . . . .
C15 C 0.4382(3) 0.7816(2) 0.10249(13) 0.0561(7) Uani 1 1 d . . . . .
H15 H 0.3809 0.7515 0.0698 0.067 Uiso 1 1 calc R . . . .
C16 C 0.4062(3) 0.8688(2) 0.13784(12) 0.0488(6) Uani 1 1 d . . . . .
H16 H 0.3267 0.8981 0.1295 0.059 Uiso 1 1 calc R . . . .
C17 C 0.4946(2) 0.91192(19) 0.18591(10) 0.0372(5) Uani 1 1 d . . . . .
C18 C 0.4689(2) 1.00612(19) 0.22394(11) 0.0374(5) Uani 1 1 d . . . . .
H18 H 0.3911 1.0390 0.2169 0.045 Uiso 1 1 calc R . . . .
C19 C 0.53451(19) 1.13893(18) 0.30254(10) 0.0315(4) Uani 1 1 d . . . . .
C20 C 0.4484(2) 1.2244(2) 0.28049(10) 0.0372(5) Uani 1 1 d . . . . .
H20 H 0.4005 1.2191 0.2411 0.045 Uiso 1 1 calc R . . . .
C21 C 0.4336(2) 1.3169(2) 0.31688(11) 0.0396(5) Uani 1 1 d . . . . .
H21 H 0.3755 1.3729 0.3015 0.048 Uiso 1 1 calc R . . . .
C22 C 0.5041(2) 1.32792(19) 0.37625(11) 0.0368(5) Uani 1 1 d . . . . .
C23 C 0.5922(2) 1.2426(2) 0.39776(10) 0.0387(5) Uani 1 1 d . . . . .
H23 H 0.6411 1.2483 0.4369 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6069(2) 1.15073(19) 0.36148(10) 0.0351(4) Uani 1 1 d . . . . .
H24 H 0.6661 1.0955 0.3764 0.042 Uiso 1 1 calc R . . . .
F1 F 0.29501(17) 0.59910(17) 0.36184(9) 0.0661(5) Uani 1 1 d . . . . .
F2 F 0.35688(18) 0.7030(2) 0.44693(9) 0.0748(5) Uani 1 1 d . . . . .
F3 F 0.1640(2) 0.6429(3) 0.41897(15) 0.1128(10) Uani 1 1 d . . . . .
F4 F 0.2279(3) 0.7804(2) 0.36519(13) 0.1261(12) Uani 1 1 d . . . . .
B1 B 0.2637(3) 0.6856(3) 0.39753(14) 0.0476(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35824(7) 1.08226(8) 0.43620(3) 0.0647(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15982(7) 0.99550(8) 0.48947(4) 0.0663(2) Uani 1 1 d . . . . .
C25 C 0.3134(3) 0.9791(3) 0.48324(15) 0.0586(7) Uani 1 1 d . . . . .
H25A H 0.3668 0.9841 0.5236 0.070 Uiso 1 1 calc R . . . .
H25B H 0.3237 0.9032 0.4671 0.070 Uiso 1 1 calc R . . . .


_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 2.044(2) . ?
Cu1 N2 2.0279(18) . ?
Cu1 N4 2.039(2) . ?
Cu1 N5 2.0305(18) . ?
N1 C1 1.337(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.281(3) . ?
N2 C7 1.420(3) . ?
N3 H3A 0.8650 . ?
N3 H3B 0.8650 . ?
N3 C10 1.390(3) . ?
N4 C13 1.335(3) . ?
N4 C17 1.345(3) . ?
N5 C18 1.285(3) . ?
N5 C19 1.416(3) . ?
N6 H6A 0.8602 . ?
N6 H6B 0.8602 . ?
N6 C22 1.385(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.462(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(3) . ?
C7 C12 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.396(4) . ?
C10 C11 1.394(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 C18 1.457(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(3) . ?
C19 C24 1.398(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.398(3) . ?
C22 C23 1.406(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9300 . ?
F1 B1 1.379(4) . ?
F2 B1 1.358(3) . ?
F3 B1 1.398(4) . ?
F4 B1 1.333(4) . ?
Cl1 C25 1.744(3) . ?
Cl2 C25 1.760(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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
N2 Cu1 N1 81.60(8) . . ?
N2 Cu1 N4 122.79(8) . . ?
N2 Cu1 N5 132.67(7) . . ?
N4 Cu1 N1 116.92(8) . . ?
N5 Cu1 N1 126.19(8) . . ?
N5 Cu1 N4 81.52(8) . . ?
C1 N1 Cu1 130.90(17) . . ?
C1 N1 C5 117.7(2) . . ?
C5 N1 Cu1 111.42(15) . . ?
C6 N2 Cu1 112.68(15) . . ?
C6 N2 C7 119.27(19) . . ?
C7 N2 Cu1 127.84(14) . . ?
H3A N3 H3B 108.9 . . ?
C10 N3 H3A 109.6 . . ?
C10 N3 H3B 109.9 . . ?
C13 N4 Cu1 130.44(18) . . ?
C13 N4 C17 117.8(2) . . ?
C17 N4 Cu1 111.81(15) . . ?
C18 N5 Cu1 112.32(15) . . ?
C18 N5 C19 119.98(18) . . ?
C19 N5 Cu1 127.60(14) . . ?
H6A N6 H6B 109.5 . . ?
C22 N6 H6A 109.2 . . ?
C22 N6 H6B 109.3 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 121.9(2) . . ?
N2 C6 C5 118.8(2) . . ?
N2 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 N2 122.9(2) . . ?
C8 C7 C12 118.9(2) . . ?
C12 C7 N2 118.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
N3 C10 C9 120.5(3) . . ?
N3 C10 C11 120.6(2) . . ?
C11 C10 C9 118.8(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
N4 C13 H13 118.4 . . ?
N4 C13 C14 123.1(3) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
N4 C17 C16 122.6(2) . . ?
N4 C17 C18 115.3(2) . . ?
C16 C17 C18 122.1(2) . . ?
N5 C18 C17 119.1(2) . . ?
N5 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 N5 123.19(19) . . ?
C20 C19 C24 118.4(2) . . ?
C24 C19 N5 118.38(19) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
N6 C22 C21 120.9(2) . . ?
N6 C22 C23 121.2(2) . . ?
C21 C22 C23 117.9(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
F1 B1 F3 105.3(3) . . ?
F2 B1 F1 109.7(2) . . ?
F2 B1 F3 107.1(3) . . ?
F4 B1 F1 111.7(3) . . ?
F4 B1 F2 114.0(3) . . ?
F4 B1 F3 108.5(3) . . ?
Cl1 C25 Cl2 112.82(18) . . ?
Cl1 C25 H25A 109.0 . . ?
Cl1 C25 H25B 109.0 . . ?
Cl2 C25 H25A 109.0 . . ?
Cl2 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ank128
_database_code_depnum_ccdc_archive 'CCDC 1531314'
_audit_update_record             
;
2017-02-06 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
_audit_creation_date             2015-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H39 Cu N3 O P2, B F4, C4 H10 O'
_chemical_formula_sum            'C52 H49 B Cu F4 N3 O2 P2'
_chemical_formula_weight         960.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c48 h39 b1 cu1 f4 n3 o1 p2'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3268(3)
_cell_length_b                   21.2128(5)
_cell_length_c                   19.3122(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.764(3)
_cell_angle_gamma                90
_cell_volume                     4883.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20963
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7660
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.686
_diffrn_reflns_theta_min         3.350
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   33.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.0735  -99.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672   57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   86.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672   38.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   86.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672   38.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672   57.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672 -148.0000 -133.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672  -99.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega    1.00   67.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.1672 -124.0000   30.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0365763000
_diffrn_orient_matrix_UB_12      0.0111878000
_diffrn_orient_matrix_UB_13      0.0321858000
_diffrn_orient_matrix_UB_21      -0.0168759000
_diffrn_orient_matrix_UB_22      0.0313910000
_diffrn_orient_matrix_UB_23      -0.0099361000
_diffrn_orient_matrix_UB_31      -0.0437878000
_diffrn_orient_matrix_UB_32      -0.0027560000
_diffrn_orient_matrix_UB_33      0.0175585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8488
_reflns_number_total             11275
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+5.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C51
 1.4 with sigma of 0.01
 O2-C49
 1.4 with sigma of 0.01
 C49-C50
 1.5 with sigma of 0.01
 C51-C52
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F2) = Uanis(F3) = Uanis(F4) = Uanis(F6) = Uanis(F5) = Uanis(F7)
4. Others
 Sof(F5)=Sof(F6)=Sof(F7)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
5.a Rotating group:
 N3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C51(H51A,H51B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
5.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.71257(3) 0.51906(2) 0.72908(2) 0.03978(12) Uani 1 1 d . . . . .
P1 P 0.65353(6) 0.43556(3) 0.78306(4) 0.03984(17) Uani 1 1 d . . . . .
P2 P 0.89981(6) 0.53407(3) 0.76926(4) 0.03982(17) Uani 1 1 d . . . . .
O1 O 0.83162(16) 0.50208(10) 0.89567(10) 0.0461(5) Uani 1 1 d . . . . .
N1 N 0.6597(2) 0.52597(12) 0.61705(13) 0.0473(6) Uani 1 1 d . . . . .
N2 N 0.5971(2) 0.59284(11) 0.71980(13) 0.0449(5) Uani 1 1 d . . . . .
N3 N 0.4992(5) 0.7293(2) 0.9447(3) 0.135(2) Uani 1 1 d . . . . .
H3A H 0.4282 0.7338 0.9397 0.162 Uiso 1 1 d GR . . . .
H3B H 0.5285 0.7110 0.9850 0.162 Uiso 1 1 d GR . . . .
C1 C 0.6931(3) 0.49584(19) 0.56549(18) 0.0589(8) Uani 1 1 d . . . . .
H1 H 0.7422 0.4620 0.5783 0.071 Uiso 1 1 calc R . . . .
C2 C 0.6583(3) 0.5124(2) 0.4938(2) 0.0734(11) Uani 1 1 d . . . . .
H2 H 0.6832 0.4899 0.4595 0.088 Uiso 1 1 calc R . . . .
C3 C 0.5872(4) 0.5620(2) 0.4742(2) 0.0786(12) Uani 1 1 d . . . . .
H3 H 0.5643 0.5746 0.4266 0.094 Uiso 1 1 calc R . . . .
C4 C 0.5495(3) 0.5933(2) 0.5261(2) 0.0703(10) Uani 1 1 d . . . . .
H4 H 0.4992 0.6266 0.5138 0.084 Uiso 1 1 calc R . . . .
C5 C 0.5878(3) 0.57449(16) 0.59715(16) 0.0511(7) Uani 1 1 d . . . . .
C6 C 0.5517(3) 0.60640(15) 0.65396(18) 0.0532(7) Uani 1 1 d . . . . .
H6 H 0.4955 0.6367 0.6426 0.064 Uiso 1 1 calc R . . . .
C7 C 0.5632(3) 0.62415(14) 0.77578(18) 0.0509(7) Uani 1 1 d . . . . .
C8 C 0.4626(3) 0.65708(18) 0.7665(2) 0.0687(10) Uani 1 1 d . . . . .
H8 H 0.4105 0.6572 0.7222 0.082 Uiso 1 1 calc R . . . .
C9 C 0.4403(4) 0.6896(2) 0.8237(3) 0.0825(13) Uani 1 1 d . . . . .
H9 H 0.3720 0.7104 0.8174 0.099 Uiso 1 1 calc R . . . .
C10 C 0.5173(4) 0.6920(2) 0.8899(3) 0.0840(13) Uani 1 1 d . . . . .
C11 C 0.6139(4) 0.6571(2) 0.8995(2) 0.0811(12) Uani 1 1 d . . . . .
H11 H 0.6651 0.6565 0.9442 0.097 Uiso 1 1 calc R . . . .
C12 C 0.6362(3) 0.62292(17) 0.84386(19) 0.0614(9) Uani 1 1 d . . . . .
H12 H 0.7011 0.5987 0.8520 0.074 Uiso 1 1 calc R . . . .
C13 C 0.5068(2) 0.41299(15) 0.74427(16) 0.0472(7) Uani 1 1 d . . . . .
C14 C 0.4762(3) 0.35437(17) 0.7154(2) 0.0635(9) Uani 1 1 d . . . . .
H14 H 0.5306 0.3237 0.7169 0.076 Uiso 1 1 calc R . . . .
C15 C 0.3643(4) 0.3410(2) 0.6840(3) 0.0824(12) Uani 1 1 d . . . . .
H15 H 0.3440 0.3017 0.6636 0.099 Uiso 1 1 calc R . . . .
C16 C 0.2846(3) 0.3851(2) 0.6831(3) 0.0835(13) Uani 1 1 d . . . . .
H16 H 0.2095 0.3755 0.6629 0.100 Uiso 1 1 calc R . . . .
C17 C 0.3133(3) 0.4434(2) 0.7113(3) 0.0785(12) Uani 1 1 d . . . . .
H17 H 0.2581 0.4734 0.7107 0.094 Uiso 1 1 calc R . . . .
C18 C 0.4251(3) 0.45792(18) 0.7407(2) 0.0643(9) Uani 1 1 d . . . . .
H18 H 0.4450 0.4983 0.7583 0.077 Uiso 1 1 calc R . . . .
C19 C 0.7317(2) 0.36383(13) 0.77828(16) 0.0442(6) Uani 1 1 d . . . . .
C20 C 0.7645(3) 0.35379(16) 0.7155(2) 0.0603(8) Uani 1 1 d . . . . .
H20 H 0.7446 0.3830 0.6785 0.072 Uiso 1 1 calc R . . . .
C21 C 0.8253(4) 0.30197(19) 0.7070(2) 0.0774(11) Uani 1 1 d . . . . .
H21 H 0.8449 0.2954 0.6642 0.093 Uiso 1 1 calc R . . . .
C22 C 0.8573(4) 0.2595(2) 0.7622(3) 0.0864(13) Uani 1 1 d . . . . .
H22 H 0.9015 0.2251 0.7573 0.104 Uiso 1 1 calc R . . . .
C23 C 0.8248(4) 0.26748(19) 0.8237(3) 0.0842(13) Uani 1 1 d . . . . .
H23 H 0.8451 0.2379 0.8603 0.101 Uiso 1 1 calc R . . . .
C24 C 0.7611(3) 0.31989(17) 0.8324(2) 0.0640(9) Uani 1 1 d . . . . .
H24 H 0.7386 0.3251 0.8745 0.077 Uiso 1 1 calc R . . . .
C25 C 0.6593(2) 0.44410(14) 0.87853(16) 0.0454(6) Uani 1 1 d . . . . .
C26 C 0.5757(3) 0.4211(2) 0.9088(2) 0.0668(9) Uani 1 1 d . . . . .
H26 H 0.5153 0.3991 0.8802 0.080 Uiso 1 1 calc R . . . .
C27 C 0.5814(4) 0.4303(2) 0.9802(2) 0.0815(12) Uani 1 1 d . . . . .
H27 H 0.5257 0.4139 0.9996 0.098 Uiso 1 1 calc R . . . .
C28 C 0.6677(4) 0.4631(2) 1.0223(2) 0.0808(12) Uani 1 1 d . . . . .
H28 H 0.6696 0.4699 1.0702 0.097 Uiso 1 1 calc R . . . .
C29 C 0.7523(3) 0.4865(2) 0.99509(18) 0.0670(10) Uani 1 1 d . . . . .
H29 H 0.8117 0.5088 1.0241 0.080 Uiso 1 1 calc R . . . .
C30 C 0.7474(3) 0.47622(15) 0.92380(16) 0.0479(7) Uani 1 1 d . . . . .
C31 C 0.9206(2) 0.46349(14) 0.89188(15) 0.0441(6) Uani 1 1 d . . . . .
C32 C 0.9628(3) 0.41709(18) 0.94207(19) 0.0621(9) Uani 1 1 d . . . . .
H32 H 0.9305 0.4101 0.9800 0.074 Uiso 1 1 calc R . . . .
C33 C 1.0521(3) 0.3817(2) 0.9354(2) 0.0757(11) Uani 1 1 d . . . . .
H33 H 1.0801 0.3502 0.9687 0.091 Uiso 1 1 calc R . . . .
C34 C 1.1008(3) 0.3921(2) 0.8802(2) 0.0741(11) Uani 1 1 d . . . . .
H34 H 1.1614 0.3676 0.8759 0.089 Uiso 1 1 calc R . . . .
C35 C 1.0597(3) 0.43904(17) 0.83054(19) 0.0581(8) Uani 1 1 d . . . . .
H35 H 1.0940 0.4464 0.7937 0.070 Uiso 1 1 calc R . . . .
C36 C 0.9681(2) 0.47515(14) 0.83512(15) 0.0437(6) Uani 1 1 d . . . . .
C37 C 0.9451(3) 0.60832(15) 0.81507(16) 0.0488(7) Uani 1 1 d . . . . .
C38 C 1.0472(3) 0.61478(19) 0.86570(19) 0.0698(10) Uani 1 1 d . . . . .
H38 H 1.0961 0.5807 0.8757 0.084 Uiso 1 1 calc R . . . .
C39 C 1.0770(4) 0.6710(2) 0.9013(2) 0.0857(14) Uani 1 1 d . . . . .
H39 H 1.1451 0.6749 0.9354 0.103 Uiso 1 1 calc R . . . .
C40 C 1.0048(5) 0.7210(3) 0.8857(3) 0.0934(16) Uani 1 1 d . . . . .
H40 H 1.0242 0.7589 0.9100 0.112 Uiso 1 1 calc R . . . .
C41 C 0.9067(4) 0.7165(2) 0.8363(4) 0.1015(17) Uani 1 1 d . . . . .
H41 H 0.8589 0.7511 0.8260 0.122 Uiso 1 1 calc R . . . .
C42 C 0.8768(3) 0.65951(18) 0.8003(3) 0.0754(11) Uani 1 1 d . . . . .
H42 H 0.8091 0.6565 0.7657 0.090 Uiso 1 1 calc R . . . .
C43 C 0.9784(3) 0.52899(16) 0.70108(16) 0.0509(7) Uani 1 1 d . . . . .
C44 C 1.0432(3) 0.5778(2) 0.6871(2) 0.0720(10) Uani 1 1 d . . . . .
H44 H 1.0526 0.6139 0.7152 0.086 Uiso 1 1 calc R . . . .
C45 C 1.0948(4) 0.5734(3) 0.6311(3) 0.0953(15) Uani 1 1 d . . . . .
H45 H 1.1387 0.6065 0.6220 0.114 Uiso 1 1 calc R . . . .
C46 C 1.0810(4) 0.5206(3) 0.5894(2) 0.0954(18) Uani 1 1 d . . . . .
H46 H 1.1149 0.5180 0.5517 0.114 Uiso 1 1 calc R . . . .
C47 C 1.0173(3) 0.4713(3) 0.6030(2) 0.0853(14) Uani 1 1 d . . . . .
H47 H 1.0087 0.4351 0.5749 0.102 Uiso 1 1 calc R . . . .
C48 C 0.9658(3) 0.4755(2) 0.65869(19) 0.0658(10) Uani 1 1 d . . . . .
H48 H 0.9223 0.4422 0.6677 0.079 Uiso 1 1 calc R . . . .
F1 F 0.3005(3) 0.6440(2) 0.56876(18) 0.1422(15) Uani 1 1 d . . . . .
F2 F 0.2004(6) 0.7277(3) 0.5206(3) 0.1300(10) Uani 0.594(4) 1 d . . P A 1
F3 F 0.1686(6) 0.6398(3) 0.4653(3) 0.1300(10) Uani 0.594(4) 1 d . . P A 1
F4 F 0.3265(7) 0.6866(3) 0.4682(4) 0.1300(10) Uani 0.594(4) 1 d . . P A 1
F5 F 0.2765(9) 0.7393(5) 0.5094(5) 0.1300(10) Uani 0.406(4) 1 d . . P A -1
F6 F 0.1458(8) 0.6875(5) 0.5133(5) 0.1300(10) Uani 0.406(4) 1 d . . P A -1
F7 F 0.3025(10) 0.6572(5) 0.4548(6) 0.1300(10) Uani 0.406(4) 1 d . . P A -1
B1 B 0.2545(4) 0.6753(3) 0.5103(3) 0.0774(14) Uani 1 1 d . . . . .
O2 O 0.2633(4) 0.2604(2) 0.4308(3) 0.1363(15) Uani 1 1 d D . . . .
C49 C 0.2810(8) 0.2565(4) 0.3641(4) 0.163(4) Uani 1 1 d D . . . .
H49A H 0.2897 0.2985 0.3464 0.196 Uiso 1 1 calc R . . . .
H49B H 0.2166 0.2369 0.3317 0.196 Uiso 1 1 calc R . . . .
C50 C 0.3821(10) 0.2192(6) 0.3660(6) 0.219(5) Uani 1 1 d D . . . .
H50A H 0.3809 0.2055 0.3184 0.329 Uiso 1 1 calc GR . . . .
H50B H 0.3839 0.1831 0.3963 0.329 Uiso 1 1 calc GR . . . .
H50C H 0.4475 0.2446 0.3845 0.329 Uiso 1 1 calc GR . . . .
C51 C 0.1710(8) 0.3018(5) 0.4226(7) 0.243(7) Uani 1 1 d D . . . .
H51A H 0.1041 0.2838 0.3911 0.291 Uiso 1 1 calc R . . . .
H51B H 0.1865 0.3420 0.4033 0.291 Uiso 1 1 calc R . . . .
C52 C 0.1581(11) 0.3088(7) 0.4941(6) 0.234(7) Uani 1 1 d D . . . .
H52A H 0.0955 0.3360 0.4934 0.352 Uiso 1 1 calc GR . . . .
H52B H 0.2251 0.3269 0.5242 0.352 Uiso 1 1 calc GR . . . .
H52C H 0.1450 0.2682 0.5126 0.352 Uiso 1 1 calc GR . . . .


_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 P1 2.2671(8) . ?
Cu1 P2 2.2623(8) . ?
Cu1 N1 2.100(2) . ?
Cu1 N2 2.092(2) . ?
P1 C13 1.836(3) . ?
P1 C19 1.816(3) . ?
P1 C25 1.836(3) . ?
P2 C36 1.829(3) . ?
P2 C37 1.823(3) . ?
P2 C43 1.826(3) . ?
O1 C30 1.400(4) . ?
O1 C31 1.385(4) . ?
N1 C1 1.333(4) . ?
N1 C5 1.349(4) . ?
N2 C6 1.284(4) . ?
N2 C7 1.419(4) . ?
N3 H3A 0.8619 . ?
N3 H3B 0.8622 . ?
N3 C10 1.385(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 C6 1.452(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(5) . ?
C7 C12 1.391(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(7) . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(5) . ?
C13 C18 1.376(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.354(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(5) . ?
C19 C24 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(4) . ?
C25 C30 1.387(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C31 C32 1.386(4) . ?
C31 C36 1.390(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.366(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(4) . ?
C37 C38 1.389(5) . ?
C37 C42 1.359(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.339(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(5) . ?
C43 C48 1.384(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.364(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.373(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(5) . ?
C48 H48 0.9300 . ?
F1 B1 1.308(5) . ?
F2 F5 1.045(10) . ?
F2 F6 1.073(10) . ?
F2 B1 1.337(8) . ?
F3 F6 1.447(11) . ?
F3 F7 1.753(13) . ?
F3 B1 1.405(8) . ?
F4 F5 1.585(13) . ?
F4 F7 0.708(11) . ?
F4 B1 1.369(9) . ?
F5 B1 1.385(11) . ?
F6 B1 1.381(11) . ?
F7 B1 1.403(13) . ?
O2 C49 1.363(7) . ?
O2 C51 1.413(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.468(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.438(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
P2 Cu1 P1 111.80(3) . . ?
N1 Cu1 P1 118.47(7) . . ?
N1 Cu1 P2 111.41(7) . . ?
N2 Cu1 P1 109.43(7) . . ?
N2 Cu1 P2 122.44(7) . . ?
N2 Cu1 N1 80.43(10) . . ?
C13 P1 Cu1 114.48(10) . . ?
C19 P1 Cu1 113.24(10) . . ?
C19 P1 C13 103.94(14) . . ?
C19 P1 C25 104.38(14) . . ?
C25 P1 Cu1 116.74(10) . . ?
C25 P1 C13 102.57(14) . . ?
C36 P2 Cu1 113.03(10) . . ?
C37 P2 Cu1 116.59(11) . . ?
C37 P2 C36 102.89(14) . . ?
C37 P2 C43 104.35(15) . . ?
C43 P2 Cu1 115.27(10) . . ?
C43 P2 C36 103.08(14) . . ?
C31 O1 C30 117.7(2) . . ?
C1 N1 Cu1 131.5(2) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Cu1 110.8(2) . . ?
C6 N2 Cu1 111.6(2) . . ?
C6 N2 C7 120.7(3) . . ?
C7 N2 Cu1 127.6(2) . . ?
H3A N3 H3B 109.2 . . ?
C10 N3 H3A 109.6 . . ?
C10 N3 H3B 108.7 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(3) . . ?
N1 C5 C6 116.5(3) . . ?
C4 C5 C6 121.3(3) . . ?
N2 C6 C5 120.2(3) . . ?
N2 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 N2 124.1(3) . . ?
C12 C7 N2 117.8(3) . . ?
C12 C7 C8 118.0(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
N3 C10 C9 121.3(5) . . ?
C11 C10 N3 120.5(5) . . ?
C11 C10 C9 118.2(4) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.1(3) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 P1 122.7(3) . . ?
C14 C13 C18 119.0(3) . . ?
C18 C13 P1 118.2(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 116.7(2) . . ?
C24 C19 P1 124.6(3) . . ?
C24 C19 C20 118.7(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.6(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P1 122.8(3) . . ?
C30 C25 P1 120.3(2) . . ?
C30 C25 C26 116.8(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(4) . . ?
C30 C29 H29 120.7 . . ?
C25 C30 O1 119.1(3) . . ?
C29 C30 O1 118.5(3) . . ?
C29 C30 C25 122.3(3) . . ?
O1 C31 C32 122.9(3) . . ?
O1 C31 C36 115.8(3) . . ?
C32 C31 C36 121.3(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 P2 117.3(2) . . ?
C35 C36 P2 124.9(2) . . ?
C35 C36 C31 117.8(3) . . ?
C38 C37 P2 122.5(3) . . ?
C42 C37 P2 119.5(3) . . ?
C42 C37 C38 118.0(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(4) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 121.1(4) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 P2 122.6(3) . . ?
C44 C43 C48 118.9(3) . . ?
C48 C43 P2 118.3(3) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.5(4) . . ?
C47 C48 H48 119.7 . . ?
F5 F2 F6 136.6(12) . . ?
F5 F2 B1 69.9(8) . . ?
F6 F2 B1 68.9(8) . . ?
F6 F3 F7 105.6(7) . . ?
B1 F3 F6 57.9(5) . . ?
B1 F3 F7 51.3(5) . . ?
F7 F4 F5 128.5(17) . . ?
F7 F4 B1 77.9(14) . . ?
B1 F4 F5 55.3(5) . . ?
F2 F5 F4 115.0(10) . . ?
F2 F5 B1 65.0(7) . . ?
B1 F5 F4 54.4(5) . . ?
F2 F6 F3 114.9(10) . . ?
F2 F6 B1 64.6(7) . . ?
B1 F6 F3 59.5(6) . . ?
F4 F7 F3 117.4(18) . . ?
F4 F7 B1 72.5(14) . . ?
B1 F7 F3 51.4(5) . . ?
F1 B1 F2 114.6(5) . . ?
F1 B1 F3 110.8(5) . . ?
F1 B1 F4 113.5(5) . . ?
F1 B1 F5 117.8(7) . . ?
F1 B1 F6 105.7(5) . . ?
F1 B1 F7 110.3(6) . . ?
F2 B1 F3 102.1(5) . . ?
F2 B1 F4 111.5(6) . . ?
F2 B1 F5 45.1(5) . . ?
F2 B1 F6 46.5(5) . . ?
F2 B1 F7 131.6(7) . . ?
F4 B1 F3 103.1(6) . . ?
F4 B1 F5 70.3(6) . . ?
F4 B1 F6 140.8(6) . . ?
F4 B1 F7 29.6(4) . . ?
F5 B1 F3 129.5(6) . . ?
F5 B1 F7 97.8(7) . . ?
F6 B1 F3 62.6(5) . . ?
F6 B1 F5 90.7(7) . . ?
F6 B1 F7 133.3(8) . . ?
F7 B1 F3 77.3(6) . . ?
C49 O2 C51 104.5(8) . . ?
O2 C49 H49A 109.6 . . ?
O2 C49 H49B 109.6 . . ?
O2 C49 C50 110.4(7) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 H51A 111.0 . . ?
O2 C51 H51B 111.0 . . ?
O2 C51 C52 103.8(10) . . ?
H51A C51 H51B 109.0 . . ?
C52 C51 H51A 111.0 . . ?
C52 C51 H51B 111.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
