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

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

data_1-CuPCy3
_database_code_depnum_ccdc_archive 'CCDC 2264802'
loop_
_audit_author_name
_audit_author_address
'Anna Lamprecht'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H58 B Cu N P, 2(C6 H6)'
_chemical_formula_sum            'C64 H70 B Cu N P'
_chemical_formula_weight         958.53

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9971(2)
_cell_length_b                   10.8689(2)
_cell_length_c                   28.2935(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.6110(10)
_cell_angle_gamma                90
_cell_volume                     5216.56(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20215
_cell_measurement_theta_min      2.9220
_cell_measurement_theta_max      75.1620


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    1.178
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0450
0 1 0 0.1327
0 -1 0 0.1175
1 0 0 0.0181
-1 0 0 0.0181
1 0 -1 0.0325
-1 0 1 0.0059
-1 0 -1 0.0316
1 0 1 0.0125

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω     66.00  96.00   0.50    1.73    --   50.00  52.00 -21.30   60
   2  ω     66.00  96.00   0.50    1.73    --   50.00  52.00  76.47   60
   3  ω     21.00  67.00   0.50    1.73    --   61.21 -95.00-150.00   92
   4  ω   -119.00 -84.00   0.50    1.73    --  -70.00 -36.00  66.23   70
   5  ω   -119.00 -83.00   0.50    1.73    --  -70.00 -35.00 103.31   72
   6  ω   -119.00 -89.00   0.50    1.73    --  -74.00 -56.00  89.67   60
   7  ω   -125.00 -94.00   0.50    1.73    --  -79.50 -55.00  66.61   62
   8  ω   -126.00 -95.00   0.50    1.73    --  -79.50 -50.00  -9.29   62
   9  ω   -126.00 -96.00   0.50    1.73    --  -79.50 -49.00 111.62   60
  10  ω   -122.00 -96.00   0.50    1.73    --  -79.50 -54.00-157.06   52
  11  ω    -90.00 -35.00   0.50    1.73    --  -79.50 108.00 -12.97  110
  12  ω    -90.00 -46.00   0.50    1.73    --  -79.50 132.00-133.84   88
  13  ω   -126.00-101.00   0.50    1.73    --  -79.50-123.00-107.05   50
  14  ω   -122.00 -97.00   0.50    1.73    --  -79.50 -65.00 -64.21   50
  15  ω   -123.00 -98.00   0.50    1.73    --  -79.50 -62.00-154.55   50
  16  ω     46.00  72.00   0.50    1.73    --   80.41 -95.00   0.00   52
  17  ω     97.00 122.00   0.50    1.73    --   83.50 128.00-110.82   50
  18  ω     98.00 124.00   0.50    1.73    --   83.50  57.00  80.76   52
  19  ω     62.00  89.00   0.50    1.73    --   83.50-114.00  82.54   54
  20  ω     41.00  92.00   0.50    1.73    --   83.50-102.00-163.93  102
  21  ω     63.00  95.00   0.50    1.73    --   83.50-110.00 -50.14   64
  22  ω     96.00 124.00   0.50    1.73    --   83.50 128.00  39.86   56
  23  ω     42.00 102.00   0.50    1.73    --   83.50-130.00-158.24  120
  24  ω     42.00  97.00   0.50    1.73    --   83.50-120.00  60.91  110
  25  ω     46.00  71.00   0.50    1.73    --   83.50 -86.00  85.16   50
  26  ω     70.00  97.00   0.50    1.73    --   83.50-114.00  32.83   54
  27  ω    100.00 125.00   0.50    1.73    --   83.50  47.00 108.37   50
  28  ω    100.00 125.00   0.50    1.73    --   83.50 120.00 168.23   50
  29  ω     97.00 122.00   0.50    1.73    --   83.50 125.00 -79.13   50
  30  ω     98.00 123.00   0.50    1.73    --   83.50  56.00 -68.84   50
  31  ω     44.00  69.00   0.50    1.73    --   83.50 -72.00  33.88   50
  32  ω    102.00 128.00   0.50    1.73    --   83.50  56.00 -44.80   52
  33  ω     45.00  92.00   0.50    1.73    --   83.50-101.00-142.64   94
  34  ω     52.00  79.00   0.50    1.73    --   83.50 -94.00 109.94   54
  35  ω     99.00 124.00   0.50    1.73    --   83.50  54.00 112.63   50
  36  ω    100.00 125.00   0.50    1.73    --   83.50  54.00 -53.45   50
  37  ω     44.00  70.00   0.50    1.73    --   83.50-136.00 174.61   52
  38  ω     44.00  95.00   0.50    1.73    --   83.50-107.00  -5.25  102
  39  ω     47.00  83.00   0.50    1.73    --   83.50 -93.00 -97.43   72
  40  ω     94.00 119.00   0.50    1.73    --   83.50 131.00-131.10   50

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            53718
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         75.683
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10705
_reflns_number_gt                8398
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0627P)²+7.2031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10705
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
B1_1 B 0.41689(16) 0.6357(3) 0.72668(10) 0.0206(6) Uani 1 1 d . . . . .
Cu1_1 Cu 0.28995(2) 0.64810(4) 0.65864(2) 0.02434(12) Uani 1 1 d . . . . .
P1_1 P 0.18094(4) 0.57239(7) 0.62594(2) 0.02306(15) Uani 1 1 d . . . . .
C2_1 C 0.55607(15) 0.6854(3) 0.71449(9) 0.0246(6) Uani 1 1 d . . . . .
C3_1 C 0.53157(15) 0.7450(3) 0.67140(9) 0.0241(5) Uani 1 1 d . . . . .
C4_1 C 0.44943(16) 0.7421(3) 0.65531(10) 0.0271(6) Uani 1 1 d . . . . .
C1_1 C 0.50082(15) 0.6305(3) 0.74296(9) 0.0245(5) Uani 1 1 d . . . . .
N1_1 N 0.39410(12) 0.6867(2) 0.68251(8) 0.0222(4) Uani 1 1 d . . . . .
C1_2 C 0.14294(15) 0.6574(3) 0.57232(9) 0.0262(6) Uani 1 1 d . . . . .
H1_2 H 0.170998 0.622883 0.545258 0.031 Uiso 1 1 calc R U . . .
C2_2 C 0.16344(16) 0.7948(3) 0.57474(10) 0.0293(6) Uani 1 1 d . . . . .
H2A_2 H 0.134747 0.834311 0.600079 0.035 Uiso 1 1 calc R U . . .
H2AB_2 H 0.220650 0.804781 0.582670 0.035 Uiso 1 1 calc R U . . .
C3_2 C 0.14123(18) 0.8579(3) 0.52739(11) 0.0340(7) Uani 1 1 d . . . . .
H3A_2 H 0.153066 0.946929 0.530168 0.041 Uiso 1 1 calc R U . . .
H3AB_2 H 0.173531 0.823337 0.502676 0.041 Uiso 1 1 calc R U . . .
C4_2 C 0.05397(18) 0.8407(3) 0.51250(11) 0.0361(7) Uani 1 1 d . . . . .
H4A_2 H 0.021628 0.885216 0.534852 0.043 Uiso 1 1 calc R U . . .
H4AB_2 H 0.042712 0.876205 0.480563 0.043 Uiso 1 1 calc R U . . .
C5_2 C 0.03161(18) 0.7052(3) 0.51185(11) 0.0370(7) Uani 1 1 d . . . . .
H5A_2 H 0.058441 0.663216 0.486306 0.044 Uiso 1 1 calc R U . . .
H5AB_2 H -0.025957 0.697360 0.504772 0.044 Uiso 1 1 calc R U . . .
C6_2 C 0.05428(16) 0.6421(3) 0.55913(10) 0.0293(6) Uani 1 1 d . . . . .
H6A_2 H 0.041146 0.553521 0.556789 0.035 Uiso 1 1 calc R U . . .
H6AB_2 H 0.023653 0.678547 0.584267 0.035 Uiso 1 1 calc R U . . .
C1_3 C 0.20186(15) 0.4139(3) 0.60664(10) 0.0257(6) Uani 1 1 d . . . . .
H1_3 H 0.215214 0.365792 0.636194 0.031 Uiso 1 1 calc R U . . .
C2_3 C 0.27550(16) 0.4088(3) 0.57760(11) 0.0306(6) Uani 1 1 d . . . . .
H2A_3 H 0.265471 0.456045 0.547915 0.037 Uiso 1 1 calc R U . . .
H2AB_3 H 0.320445 0.447597 0.595910 0.037 Uiso 1 1 calc R U . . .
C3_3 C 0.29669(17) 0.2770(3) 0.56570(12) 0.0347(7) Uani 1 1 d . . . . .
H3A_3 H 0.312687 0.232492 0.595291 0.042 Uiso 1 1 calc R U . . .
H3AB_3 H 0.342137 0.277280 0.545471 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.22778(17) 0.2095(3) 0.54002(11) 0.0346(7) Uani 1 1 d . . . . .
H4A_3 H 0.242752 0.122920 0.534491 0.041 Uiso 1 1 calc R U . . .
H4AB_3 H 0.215142 0.248597 0.508854 0.041 Uiso 1 1 calc R U . . .
C5_3 C 0.15523(16) 0.2132(3) 0.56935(11) 0.0313(6) Uani 1 1 d . . . . .
H5A_3 H 0.110402 0.172538 0.551612 0.038 Uiso 1 1 calc R U . . .
H5AB_3 H 0.166385 0.167657 0.599322 0.038 Uiso 1 1 calc R U . . .
C6_3 C 0.13323(15) 0.3455(3) 0.58032(10) 0.0284(6) Uani 1 1 d . . . . .
H6A_3 H 0.087069 0.345776 0.599988 0.034 Uiso 1 1 calc R U . . .
H6AB_3 H 0.118185 0.389091 0.550380 0.034 Uiso 1 1 calc R U . . .
C1_4 C 0.09700(15) 0.5559(3) 0.66384(9) 0.0241(5) Uani 1 1 d . . . . .
H1_4 H 0.049796 0.529612 0.643452 0.029 Uiso 1 1 calc R U . . .
C2_4 C 0.07814(16) 0.6798(3) 0.68687(10) 0.0274(6) Uani 1 1 d . . . . .
H2A_4 H 0.124747 0.708567 0.706556 0.033 Uiso 1 1 calc R U . . .
H2AB_4 H 0.065917 0.741896 0.661893 0.033 Uiso 1 1 calc R U . . .
C3_4 C 0.00759(17) 0.6666(3) 0.71784(11) 0.0327(6) Uani 1 1 d . . . . .
H3A_4 H -0.002400 0.746372 0.733276 0.039 Uiso 1 1 calc R U . . .
H3AB_4 H -0.040013 0.644682 0.697630 0.039 Uiso 1 1 calc R U . . .
C4_4 C 0.02276(17) 0.5683(3) 0.75554(10) 0.0309(6) Uani 1 1 d . . . . .
H4A_4 H 0.066246 0.595236 0.778101 0.037 Uiso 1 1 calc R U . . .
H4AB_4 H -0.025036 0.557725 0.773395 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.04424(17) 0.4461(3) 0.73382(11) 0.0318(6) Uani 1 1 d . . . . .
H5A_4 H -0.002109 0.413510 0.714871 0.038 Uiso 1 1 calc R U . . .
H5AB_4 H 0.058070 0.386420 0.759463 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.11362(16) 0.4579(3) 0.70210(10) 0.0276(6) Uani 1 1 d . . . . .
H6A_4 H 0.123076 0.377686 0.686884 0.033 Uiso 1 1 calc R U . . .
H6AB_4 H 0.161791 0.480392 0.721688 0.033 Uiso 1 1 calc R U . . .
C1_5 C 0.34909(16) 0.5933(3) 0.75747(9) 0.0258(6) Uani 1 1 d . . . . .
C2_5 C 0.28998(16) 0.6782(3) 0.76707(9) 0.0260(6) Uani 1 1 d . . . . .
H2_5 H 0.289894 0.756866 0.752450 0.031 Uiso 1 1 calc R U . . .
C3_5 C 0.23152(17) 0.6496(3) 0.79754(10) 0.0314(6) Uani 1 1 d . . . . .
H3_5 H 0.193114 0.709503 0.804327 0.038 Uiso 1 1 calc R U . . .
C4_5 C 0.22924(18) 0.5343(3) 0.81794(10) 0.0367(7) Uani 1 1 d . . . . .
H4_5 H 0.189478 0.514464 0.838817 0.044 Uiso 1 1 calc R U . . .
C5_5 C 0.28584(18) 0.4476(3) 0.80756(11) 0.0350(7) Uani 1 1 d . . . . .
H5_5 H 0.284063 0.367528 0.820933 0.042 Uiso 1 1 calc R U . . .
C6_5 C 0.34478(18) 0.4772(3) 0.77785(11) 0.0322(6) Uani 1 1 d . . . . .
H6_5 H 0.383066 0.416971 0.771252 0.039 Uiso 1 1 calc R U . . .
C1_6 C 0.52762(15) 0.5703(3) 0.78885(9) 0.0253(6) Uani 1 1 d . . . . .
C2_6 C 0.49541(16) 0.6050(3) 0.83103(10) 0.0318(6) Uani 1 1 d . . . . .
H2_6 H 0.458131 0.670178 0.830738 0.038 Uiso 1 1 calc R U . . .
C3_6 C 0.51688(17) 0.5462(4) 0.87325(10) 0.0396(8) Uani 1 1 d . . . . .
H3_6 H 0.493680 0.570378 0.901478 0.048 Uiso 1 1 calc R U . . .
C4_6 C 0.57204(18) 0.4521(3) 0.87461(11) 0.0386(7) Uani 1 1 d . . . . .
H4_6 H 0.587029 0.412321 0.903686 0.046 Uiso 1 1 calc R U . . .
C5_6 C 0.60505(17) 0.4166(3) 0.83334(11) 0.0341(7) Uani 1 1 d . . . . .
H5_6 H 0.643012 0.352420 0.834025 0.041 Uiso 1 1 calc R U . . .
C6_6 C 0.58290(16) 0.4745(3) 0.79104(10) 0.0279(6) Uani 1 1 d . . . . .
H6_6 H 0.605674 0.448795 0.762866 0.034 Uiso 1 1 calc R U . . .
C1_7 C 0.64224(15) 0.6835(3) 0.72953(9) 0.0246(5) Uani 1 1 d . . . . .
C2_7 C 0.67149(16) 0.7505(3) 0.76850(10) 0.0289(6) Uani 1 1 d . . . . .
H2_7 H 0.636196 0.795529 0.786654 0.035 Uiso 1 1 calc R U . . .
C3_7 C 0.75191(16) 0.7525(3) 0.78135(11) 0.0326(6) Uani 1 1 d . . . . .
H3_7 H 0.771378 0.799889 0.807784 0.039 Uiso 1 1 calc R U . . .
C4_7 C 0.80337(16) 0.6853(3) 0.75549(11) 0.0338(7) Uani 1 1 d . . . . .
H4_7 H 0.858272 0.686366 0.764171 0.041 Uiso 1 1 calc R U . . .
C5_7 C 0.77481(16) 0.6165(3) 0.71693(11) 0.0341(7) Uani 1 1 d . . . . .
H5_7 H 0.810121 0.569215 0.699571 0.041 Uiso 1 1 calc R U . . .
C6_7 C 0.69465(16) 0.6162(3) 0.70352(10) 0.0281(6) Uani 1 1 d . . . . .
H6_7 H 0.675513 0.570280 0.676644 0.034 Uiso 1 1 calc R U . . .
C1_8 C 0.59102(15) 0.8064(3) 0.64262(10) 0.0263(6) Uani 1 1 d . . . . .
C2_8 C 0.63806(16) 0.9023(3) 0.66123(10) 0.0290(6) Uani 1 1 d . . . . .
H2_8 H 0.631545 0.929801 0.692607 0.035 Uiso 1 1 calc R U . . .
C3_8 C 0.69440(17) 0.9584(3) 0.63469(11) 0.0346(7) Uani 1 1 d . . . . .
H3_8 H 0.726323 1.022709 0.648173 0.042 Uiso 1 1 calc R U . . .
C4_8 C 0.70377(17) 0.9206(3) 0.58884(12) 0.0387(8) Uani 1 1 d . . . . .
H4_8 H 0.742402 0.958216 0.570768 0.046 Uiso 1 1 calc R U . . .
C5_8 C 0.65672(17) 0.8276(3) 0.56935(11) 0.0387(8) Uani 1 1 d . . . . .
H5_8 H 0.662333 0.802462 0.537588 0.046 Uiso 1 1 calc R U . . .
C6_8 C 0.60091(16) 0.7706(3) 0.59617(10) 0.0321(6) Uani 1 1 d . . . . .
H6_8 H 0.569215 0.706270 0.582477 0.038 Uiso 1 1 calc R U . . .
C1_9 C 0.41869(15) 0.7975(3) 0.60819(10) 0.0272(6) Uani 1 1 d . . . . .
C2_9 C 0.42731(17) 0.9224(3) 0.59809(12) 0.0358(7) Uani 1 1 d . . . . .
H2_9 H 0.453841 0.974775 0.620773 0.043 Uiso 1 1 calc R U . . .
C3_9 C 0.39750(19) 0.9708(3) 0.55524(13) 0.0435(8) Uani 1 1 d . . . . .
H3_9 H 0.403320 1.056127 0.549005 0.052 Uiso 1 1 calc R U . . .
C4_9 C 0.35957(19) 0.8963(4) 0.52169(12) 0.0441(8) Uani 1 1 d . . . . .
H4_9 H 0.339255 0.930182 0.492469 0.053 Uiso 1 1 calc R U . . .
C5_9 C 0.35107(18) 0.7715(3) 0.53067(11) 0.0371(7) Uani 1 1 d . . . . .
H5_9 H 0.325471 0.719328 0.507547 0.044 Uiso 1 1 calc R U . . .
C6_9 C 0.38039(17) 0.7237(3) 0.57379(10) 0.0314(6) Uani 1 1 d . . . . .
H6_9 H 0.374130 0.638432 0.579947 0.038 Uiso 1 1 calc R U . . .
C1_10 C 0.50344(19) 0.5822(3) 0.42704(14) 0.0450(8) Uani 1 1 d . . . . .
H1_10 H 0.520535 0.515245 0.446680 0.054 Uiso 1 1 calc R U . . .
C2_10 C 0.48390(18) 0.6937(3) 0.44705(13) 0.0423(8) Uani 1 1 d . . . . .
H2_10 H 0.488014 0.703608 0.480470 0.051 Uiso 1 1 calc R U . . .
C3_10 C 0.45830(18) 0.7907(3) 0.41809(13) 0.0414(8) Uani 1 1 d . . . . .
H3_10 H 0.444642 0.867089 0.431706 0.050 Uiso 1 1 calc R U . . .
C4_10 C 0.4528(2) 0.7764(4) 0.37005(13) 0.0466(8) Uani 1 1 d . . . . .
H4_10 H 0.435263 0.843099 0.350377 0.056 Uiso 1 1 calc R U . . .
C5_10 C 0.4723(2) 0.6661(4) 0.34985(13) 0.0489(9) Uani 1 1 d . . . . .
H5_10 H 0.468186 0.656800 0.316398 0.059 Uiso 1 1 calc R U . . .
C6_10 C 0.4979(2) 0.5690(3) 0.37832(14) 0.0464(8) Uani 1 1 d . . . . .
H6_10 H 0.511730 0.493106 0.364430 0.056 Uiso 1 1 calc R U . . .
C1_11 C 0.6699(2) 0.7915(4) 0.89703(12) 0.0499(9) Uani 1 1 d . . . . .
H1_11 H 0.653446 0.709084 0.891275 0.060 Uiso 1 1 calc R U . . .
C2_11 C 0.6167(2) 0.8860(4) 0.89162(13) 0.0507(10) Uani 1 1 d . . . . .
H2_11 H 0.563418 0.868271 0.881913 0.061 Uiso 1 1 calc R U . . .
C3_11 C 0.6390(2) 1.0059(4) 0.89995(14) 0.0571(11) Uani 1 1 d . . . . .
H3_11 H 0.601573 1.070545 0.896229 0.068 Uiso 1 1 calc R U . . .
C4_11 C 0.7175(2) 1.0314(5) 0.91397(15) 0.0605(11) Uani 1 1 d . . . . .
H4_11 H 0.734171 1.113590 0.920109 0.073 Uiso 1 1 calc R U . . .
C5_11 C 0.7711(2) 0.9346(5) 0.91884(14) 0.0585(11) Uani 1 1 d . . . . .
H5_11 H 0.824854 0.951316 0.927828 0.070 Uiso 1 1 calc R U . . .
C6_11 C 0.7474(2) 0.8167(4) 0.91087(13) 0.0531(10) Uani 1 1 d . . . . .
H6_11 H 0.784411 0.751404 0.914853 0.064 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
B1_1 N1_1 1.399(4) . ?
B1_1 C1_1 1.472(4) . ?
B1_1 C1_5 1.557(4) . ?
Cu1_1 N1_1 1.901(2) . ?
Cu1_1 P1_1 2.1796(8) . ?
P1_1 C1_4 1.847(3) . ?
P1_1 C1_3 1.849(3) . ?
P1_1 C1_2 1.857(3) . ?
C2_1 C1_1 1.408(4) . ?
C2_1 C3_1 1.420(4) . ?
C2_1 C1_7 1.499(4) . ?
C3_1 C4_1 1.441(4) . ?
C3_1 C1_8 1.494(4) . ?
C4_1 N1_1 1.389(3) . ?
C4_1 C1_9 1.525(4) . ?
C1_1 C1_6 1.499(4) . ?
C1_2 C2_2 1.535(4) . ?
C1_2 C6_2 1.538(4) . ?
C2_2 C3_2 1.531(4) . ?
C3_2 C4_2 1.528(4) . ?
C4_2 C5_2 1.521(5) . ?
C5_2 C6_2 1.531(4) . ?
C1_3 C6_3 1.536(4) . ?
C1_3 C2_3 1.541(3) . ?
C2_3 C3_3 1.520(4) . ?
C3_3 C4_3 1.527(4) . ?
C4_3 C5_3 1.530(4) . ?
C5_3 C6_3 1.523(4) . ?
C1_4 C6_4 1.533(4) . ?
C1_4 C2_4 1.538(4) . ?
C2_4 C3_4 1.536(4) . ?
C3_4 C4_4 1.521(4) . ?
C4_4 C5_4 1.518(4) . ?
C5_4 C6_4 1.532(4) . ?
C1_5 C6_5 1.391(4) . ?
C1_5 C2_5 1.403(4) . ?
C2_5 C3_5 1.391(4) . ?
C3_5 C4_5 1.381(4) . ?
C4_5 C5_5 1.391(5) . ?
C5_5 C6_5 1.386(4) . ?
C1_6 C2_6 1.396(4) . ?
C1_6 C6_6 1.401(4) . ?
C2_6 C3_6 1.384(4) . ?
C3_6 C4_6 1.386(5) . ?
C4_6 C5_6 1.382(4) . ?
C5_6 C6_6 1.383(4) . ?
C1_7 C2_7 1.387(4) . ?
C1_7 C6_7 1.397(4) . ?
C2_7 C3_7 1.392(4) . ?
C3_7 C4_7 1.384(4) . ?
C4_7 C5_7 1.385(4) . ?
C5_7 C6_7 1.391(4) . ?
C1_8 C6_8 1.391(4) . ?
C1_8 C2_8 1.396(4) . ?
C2_8 C3_8 1.394(4) . ?
C3_8 C4_8 1.380(5) . ?
C4_8 C5_8 1.381(5) . ?
C5_8 C6_8 1.397(4) . ?
C1_9 C6_9 1.391(4) . ?
C1_9 C2_9 1.397(4) . ?
C2_9 C3_9 1.388(5) . ?
C3_9 C4_9 1.377(5) . ?
C4_9 C5_9 1.390(5) . ?
C5_9 C6_9 1.389(4) . ?
C1_10 C6_10 1.383(5) . ?
C1_10 C2_10 1.386(5) . ?
C2_10 C3_10 1.389(5) . ?
C3_10 C4_10 1.365(5) . ?
C4_10 C5_10 1.378(5) . ?
C5_10 C6_10 1.381(5) . ?
C1_11 C2_11 1.371(5) . ?
C1_11 C6_11 1.378(5) . ?
C2_11 C3_11 1.373(6) . ?
C3_11 C4_11 1.395(6) . ?
C4_11 C5_11 1.392(6) . ?
C5_11 C6_11 1.358(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_1 B1_1 C1_1 120.2(2) . . ?
N1_1 B1_1 C1_5 116.3(2) . . ?
C1_1 B1_1 C1_5 123.4(2) . . ?
N1_1 Cu1_1 P1_1 169.03(7) . . ?
C1_4 P1_1 C1_3 104.56(12) . . ?
C1_4 P1_1 C1_2 106.31(12) . . ?
C1_3 P1_1 C1_2 106.60(13) . . ?
C1_4 P1_1 Cu1_1 117.22(9) . . ?
C1_3 P1_1 Cu1_1 107.64(9) . . ?
C1_2 P1_1 Cu1_1 113.68(9) . . ?
C1_1 C2_1 C3_1 121.0(2) . . ?
C1_1 C2_1 C1_7 120.4(2) . . ?
C3_1 C2_1 C1_7 118.6(2) . . ?
C2_1 C3_1 C4_1 119.2(2) . . ?
C2_1 C3_1 C1_8 120.0(2) . . ?
C4_1 C3_1 C1_8 120.8(2) . . ?
N1_1 C4_1 C3_1 120.7(2) . . ?
N1_1 C4_1 C1_9 116.7(2) . . ?
C3_1 C4_1 C1_9 122.6(2) . . ?
C2_1 C1_1 B1_1 118.2(2) . . ?
C2_1 C1_1 C1_6 120.2(2) . . ?
B1_1 C1_1 C1_6 121.5(2) . . ?
C4_1 N1_1 B1_1 120.5(2) . . ?
C4_1 N1_1 Cu1_1 123.12(18) . . ?
B1_1 N1_1 Cu1_1 115.39(17) . . ?
C2_2 C1_2 C6_2 109.4(2) . . ?
C2_2 C1_2 P1_1 112.41(19) . . ?
C6_2 C1_2 P1_1 115.45(19) . . ?
C3_2 C2_2 C1_2 110.8(2) . . ?
C4_2 C3_2 C2_2 111.6(2) . . ?
C5_2 C4_2 C3_2 111.1(3) . . ?
C4_2 C5_2 C6_2 112.0(3) . . ?
C5_2 C6_2 C1_2 110.6(2) . . ?
C6_3 C1_3 C2_3 110.0(2) . . ?
C6_3 C1_3 P1_1 116.09(19) . . ?
C2_3 C1_3 P1_1 111.65(19) . . ?
C3_3 C2_3 C1_3 111.3(2) . . ?
C2_3 C3_3 C4_3 111.9(2) . . ?
C3_3 C4_3 C5_3 110.5(2) . . ?
C6_3 C5_3 C4_3 110.6(2) . . ?
C5_3 C6_3 C1_3 111.5(2) . . ?
C6_4 C1_4 C2_4 110.1(2) . . ?
C6_4 C1_4 P1_1 111.26(18) . . ?
C2_4 C1_4 P1_1 110.53(18) . . ?
C3_4 C2_4 C1_4 110.6(2) . . ?
C4_4 C3_4 C2_4 111.2(2) . . ?
C5_4 C4_4 C3_4 111.5(2) . . ?
C4_4 C5_4 C6_4 112.2(2) . . ?
C5_4 C6_4 C1_4 111.0(2) . . ?
C6_5 C1_5 C2_5 117.3(3) . . ?
C6_5 C1_5 B1_1 124.1(3) . . ?
C2_5 C1_5 B1_1 118.5(2) . . ?
C3_5 C2_5 C1_5 121.4(3) . . ?
C4_5 C3_5 C2_5 120.1(3) . . ?
C3_5 C4_5 C5_5 119.2(3) . . ?
C6_5 C5_5 C4_5 120.4(3) . . ?
C5_5 C6_5 C1_5 121.4(3) . . ?
C2_6 C1_6 C6_6 117.5(3) . . ?
C2_6 C1_6 C1_1 120.5(3) . . ?
C6_6 C1_6 C1_1 121.9(2) . . ?
C3_6 C2_6 C1_6 121.1(3) . . ?
C2_6 C3_6 C4_6 120.4(3) . . ?
C5_6 C4_6 C3_6 119.5(3) . . ?
C4_6 C5_6 C6_6 120.1(3) . . ?
C5_6 C6_6 C1_6 121.4(3) . . ?
C2_7 C1_7 C6_7 119.0(2) . . ?
C2_7 C1_7 C2_1 120.9(2) . . ?
C6_7 C1_7 C2_1 120.1(2) . . ?
C1_7 C2_7 C3_7 120.9(3) . . ?
C4_7 C3_7 C2_7 119.7(3) . . ?
C3_7 C4_7 C5_7 120.0(3) . . ?
C4_7 C5_7 C6_7 120.3(3) . . ?
C5_7 C6_7 C1_7 120.1(3) . . ?
C6_8 C1_8 C2_8 117.7(3) . . ?
C6_8 C1_8 C3_1 121.1(3) . . ?
C2_8 C1_8 C3_1 121.2(2) . . ?
C3_8 C2_8 C1_8 121.3(3) . . ?
C4_8 C3_8 C2_8 120.0(3) . . ?
C3_8 C4_8 C5_8 119.7(3) . . ?
C4_8 C5_8 C6_8 120.2(3) . . ?
C1_8 C6_8 C5_8 121.0(3) . . ?
C6_9 C1_9 C2_9 117.9(3) . . ?
C6_9 C1_9 C4_1 120.2(3) . . ?
C2_9 C1_9 C4_1 121.9(3) . . ?
C3_9 C2_9 C1_9 120.7(3) . . ?
C4_9 C3_9 C2_9 120.6(3) . . ?
C3_9 C4_9 C5_9 119.9(3) . . ?
C6_9 C5_9 C4_9 119.3(3) . . ?
C5_9 C6_9 C1_9 121.7(3) . . ?
C6_10 C1_10 C2_10 119.6(3) . . ?
C1_10 C2_10 C3_10 119.8(3) . . ?
C4_10 C3_10 C2_10 120.0(3) . . ?
C3_10 C4_10 C5_10 120.6(4) . . ?
C4_10 C5_10 C6_10 119.9(4) . . ?
C5_10 C6_10 C1_10 120.1(3) . . ?
C2_11 C1_11 C6_11 119.7(4) . . ?
C1_11 C2_11 C3_11 121.2(4) . . ?
C2_11 C3_11 C4_11 119.1(4) . . ?
C5_11 C4_11 C3_11 119.1(4) . . ?
C6_11 C5_11 C4_11 120.7(4) . . ?
C5_11 C6_11 C1_11 120.2(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
C1_1 C2_1 C3_1 C4_1 -3.9(4) . . . . ?
C1_7 C2_1 C3_1 C4_1 176.9(2) . . . . ?
C1_1 C2_1 C3_1 C1_8 177.9(3) . . . . ?
C1_7 C2_1 C3_1 C1_8 -1.3(4) . . . . ?
C2_1 C3_1 C4_1 N1_1 2.9(4) . . . . ?
C1_8 C3_1 C4_1 N1_1 -178.9(2) . . . . ?
C2_1 C3_1 C4_1 C1_9 -176.6(3) . . . . ?
C1_8 C3_1 C4_1 C1_9 1.6(4) . . . . ?
C3_1 C2_1 C1_1 B1_1 0.4(4) . . . . ?
C1_7 C2_1 C1_1 B1_1 179.6(2) . . . . ?
C3_1 C2_1 C1_1 C1_6 -178.7(3) . . . . ?
C1_7 C2_1 C1_1 C1_6 0.5(4) . . . . ?
N1_1 B1_1 C1_1 C2_1 4.2(4) . . . . ?
C1_5 B1_1 C1_1 C2_1 -172.2(3) . . . . ?
N1_1 B1_1 C1_1 C1_6 -176.6(3) . . . . ?
C1_5 B1_1 C1_1 C1_6 7.0(4) . . . . ?
C3_1 C4_1 N1_1 B1_1 1.7(4) . . . . ?
C1_9 C4_1 N1_1 B1_1 -178.7(2) . . . . ?
C3_1 C4_1 N1_1 Cu1_1 -166.3(2) . . . . ?
C1_9 C4_1 N1_1 Cu1_1 13.3(3) . . . . ?
C1_1 B1_1 N1_1 C4_1 -5.3(4) . . . . ?
C1_5 B1_1 N1_1 C4_1 171.4(2) . . . . ?
C1_1 B1_1 N1_1 Cu1_1 163.6(2) . . . . ?
C1_5 B1_1 N1_1 Cu1_1 -19.7(3) . . . . ?
C1_4 P1_1 C1_2 C2_2 99.3(2) . . . . ?
C1_3 P1_1 C1_2 C2_2 -149.61(19) . . . . ?
Cu1_1 P1_1 C1_2 C2_2 -31.2(2) . . . . ?
C1_4 P1_1 C1_2 C6_2 -27.2(2) . . . . ?
C1_3 P1_1 C1_2 C6_2 84.0(2) . . . . ?
Cu1_1 P1_1 C1_2 C6_2 -157.60(18) . . . . ?
C6_2 C1_2 C2_2 C3_2 -58.2(3) . . . . ?
P1_1 C1_2 C2_2 C3_2 172.21(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 56.8(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -54.2(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 54.1(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -56.5(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 57.8(3) . . . . ?
P1_1 C1_2 C6_2 C5_2 -174.2(2) . . . . ?
C1_4 P1_1 C1_3 C6_3 57.5(2) . . . . ?
C1_2 P1_1 C1_3 C6_3 -54.8(2) . . . . ?
Cu1_1 P1_1 C1_3 C6_3 -177.15(18) . . . . ?
C1_4 P1_1 C1_3 C2_3 -175.35(19) . . . . ?
C1_2 P1_1 C1_3 C2_3 72.3(2) . . . . ?
Cu1_1 P1_1 C1_3 C2_3 -50.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -54.8(3) . . . . ?
P1_1 C1_3 C2_3 C3_3 174.8(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 55.5(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -56.0(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 56.6(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -57.6(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 56.2(3) . . . . ?
P1_1 C1_3 C6_3 C5_3 -175.84(19) . . . . ?
C1_3 P1_1 C1_4 C6_4 51.6(2) . . . . ?
C1_2 P1_1 C1_4 C6_4 164.10(19) . . . . ?
Cu1_1 P1_1 C1_4 C6_4 -67.5(2) . . . . ?
C1_3 P1_1 C1_4 C2_4 174.16(19) . . . . ?
C1_2 P1_1 C1_4 C2_4 -73.3(2) . . . . ?
Cu1_1 P1_1 C1_4 C2_4 55.1(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -57.5(3) . . . . ?
P1_1 C1_4 C2_4 C3_4 179.19(19) . . . . ?
C1_4 C2_4 C3_4 C4_4 57.0(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -55.0(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 54.1(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -55.0(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 56.3(3) . . . . ?
P1_1 C1_4 C6_4 C5_4 179.2(2) . . . . ?
N1_1 B1_1 C1_5 C6_5 128.5(3) . . . . ?
C1_1 B1_1 C1_5 C6_5 -54.9(4) . . . . ?
N1_1 B1_1 C1_5 C2_5 -54.1(4) . . . . ?
C1_1 B1_1 C1_5 C2_5 122.4(3) . . . . ?
C6_5 C1_5 C2_5 C3_5 3.0(4) . . . . ?
B1_1 C1_5 C2_5 C3_5 -174.5(3) . . . . ?
C1_5 C2_5 C3_5 C4_5 -2.1(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.1(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.3(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.3(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 -1.8(4) . . . . ?
B1_1 C1_5 C6_5 C5_5 175.5(3) . . . . ?
C2_1 C1_1 C1_6 C2_6 125.3(3) . . . . ?
B1_1 C1_1 C1_6 C2_6 -53.8(4) . . . . ?
C2_1 C1_1 C1_6 C6_6 -57.3(4) . . . . ?
B1_1 C1_1 C1_6 C6_6 123.5(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.6(4) . . . . ?
C1_1 C1_6 C2_6 C3_6 176.9(3) . . . . ?
C1_6 C2_6 C3_6 C4_6 1.0(5) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.6(5) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.2(5) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.6(4) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.2(4) . . . . ?
C1_1 C1_6 C6_6 C5_6 -177.6(3) . . . . ?
C1_1 C2_1 C1_7 C2_7 -68.3(4) . . . . ?
C3_1 C2_1 C1_7 C2_7 110.9(3) . . . . ?
C1_1 C2_1 C1_7 C6_7 113.3(3) . . . . ?
C3_1 C2_1 C1_7 C6_7 -67.4(4) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.9(4) . . . . ?
C2_1 C1_7 C2_7 C3_7 -177.5(3) . . . . ?
C1_7 C2_7 C3_7 C4_7 -1.1(5) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.1(5) . . . . ?
C3_7 C4_7 C5_7 C6_7 1.1(5) . . . . ?
C4_7 C5_7 C6_7 C1_7 -1.4(5) . . . . ?
C2_7 C1_7 C6_7 C5_7 0.3(4) . . . . ?
C2_1 C1_7 C6_7 C5_7 178.7(3) . . . . ?
C2_1 C3_1 C1_8 C6_8 120.8(3) . . . . ?
C4_1 C3_1 C1_8 C6_8 -57.4(4) . . . . ?
C2_1 C3_1 C1_8 C2_8 -59.8(4) . . . . ?
C4_1 C3_1 C1_8 C2_8 122.1(3) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.5(4) . . . . ?
C3_1 C1_8 C2_8 C3_8 179.0(3) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.9(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.5(5) . . . . ?
C3_8 C4_8 C5_8 C6_8 -1.2(5) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.8(4) . . . . ?
C3_1 C1_8 C6_8 C5_8 -179.7(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.6(5) . . . . ?
N1_1 C4_1 C1_9 C6_9 -59.6(3) . . . . ?
C3_1 C4_1 C1_9 C6_9 120.0(3) . . . . ?
N1_1 C4_1 C1_9 C2_9 120.1(3) . . . . ?
C3_1 C4_1 C1_9 C2_9 -60.4(4) . . . . ?
C6_9 C1_9 C2_9 C3_9 0.8(4) . . . . ?
C4_1 C1_9 C2_9 C3_9 -178.8(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 -0.7(4) . . . . ?
C2_9 C3_9 C4_9 C5_9 -0.1(5) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.7(4) . . . . ?
C4_9 C5_9 C6_9 C1_9 -0.5(4) . . . . ?
C2_9 C1_9 C6_9 C5_9 -0.2(4) . . . . ?
C4_1 C1_9 C6_9 C5_9 179.4(2) . . . . ?
C6_10 C1_10 C2_10 C3_10 0.6(5) . . . . ?
C1_10 C2_10 C3_10 C4_10 -0.3(5) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.1(5) . . . . ?
C3_10 C4_10 C5_10 C6_10 -0.1(6) . . . . ?
C4_10 C5_10 C6_10 C1_10 0.4(5) . . . . ?
C2_10 C1_10 C6_10 C5_10 -0.6(5) . . . . ?
C6_11 C1_11 C2_11 C3_11 -0.3(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 0.3(6) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.4(6) . . . . ?
C3_11 C4_11 C5_11 C6_11 -1.1(6) . . . . ?
C4_11 C5_11 C6_11 C1_11 1.1(6) . . . . ?
C2_11 C1_11 C6_11 C5_11 -0.4(5) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -1.113
_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_1-AgPCy3
_database_code_depnum_ccdc_archive 'CCDC 2264803'
loop_
_audit_author_name
_audit_author_address
'Anna Lamprecht'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H70 Ag B N P'
_chemical_formula_weight         1002.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.221(5)
_cell_length_b                   10.819(3)
_cell_length_c                   28.277(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.229(10)
_cell_angle_gamma                90
_cell_volume                     5264(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9752
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.73

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4491
_exptl_absorpt_correction_T_max  0.5399
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -3.00 0.1820
-2.00 -3.00 2.00 0.1920
-2.00 0.00 -3.00 0.0240
2.00 0.00 3.00 0.0400
-3.00 1.00 -2.00 0.0150
-1.00 0.00 0.00 0.0260
2.00 0.00 -1.00 0.1010
-1.00 2.00 0.00 0.0950
-2.00 1.00 2.00 0.0170
-1.00 -2.00 -3.00 0.1800

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            60636
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11216
_reflns_number_gt                9465
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+4.6114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11216
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.006
_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
N1_1 N 0.40201(9) 0.69631(14) 0.68543(5) 0.0130(3) Uani 1 1 d . . . . .
Ag1_1 Ag 0.28804(2) 0.65406(2) 0.65959(2) 0.01380(4) Uani 1 1 d . . . . .
P1_1 P 0.17381(3) 0.57297(4) 0.62454(2) 0.01291(10) Uani 1 1 d . . . . .
B1_1 B 0.42337(11) 0.64448(18) 0.72929(7) 0.0108(4) Uani 1 1 d . . . . .
C2_1 C 0.56090(10) 0.69314(16) 0.71565(6) 0.0132(4) Uani 1 1 d . . . . .
C3_1 C 0.53778(11) 0.75217(17) 0.67254(6) 0.0141(4) Uani 1 1 d . . . . .
C4_1 C 0.45701(11) 0.74983(17) 0.65755(7) 0.0168(4) Uani 1 1 d . . . . .
C1_1 C 0.50591(11) 0.63894(16) 0.74489(6) 0.0142(4) Uani 1 1 d . . . . .
C1_2 C 0.35480(11) 0.60287(18) 0.75991(6) 0.0167(4) Uani 1 1 d . . . . .
C2_2 C 0.29434(11) 0.68631(18) 0.76792(7) 0.0183(4) Uani 1 1 d . . . . .
H2_2 H 0.295207 0.765490 0.753426 0.022 Uiso 1 1 calc R U . . .
C3_2 C 0.23331(12) 0.6563(2) 0.79642(7) 0.0236(4) Uani 1 1 d . . . . .
H3_2 H 0.193832 0.715363 0.801944 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.23011(13) 0.5399(2) 0.81684(7) 0.0279(5) Uani 1 1 d . . . . .
H4_2 H 0.188422 0.518633 0.836307 0.033 Uiso 1 1 calc R U . . .
C5_2 C 0.28812(13) 0.4553(2) 0.80860(8) 0.0279(5) Uani 1 1 d . . . . .
H5_2 H 0.285737 0.375062 0.822105 0.033 Uiso 1 1 calc R U . . .
C6_2 C 0.34981(13) 0.48635(19) 0.78079(7) 0.0238(4) Uani 1 1 d . . . . .
H6_2 H 0.389424 0.427151 0.775850 0.029 Uiso 1 1 calc R U . . .
C1_3 C 0.53112(11) 0.57780(17) 0.79029(7) 0.0154(4) Uani 1 1 d . . . . .
C2_3 C 0.49859(11) 0.6114(2) 0.83268(7) 0.0211(4) Uani 1 1 d . . . . .
H2_3 H 0.461879 0.676930 0.832907 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.51886(12) 0.5509(2) 0.87466(7) 0.0290(5) Uani 1 1 d . . . . .
H3_3 H 0.495250 0.574308 0.903112 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.57314(12) 0.4567(2) 0.87534(7) 0.0277(5) Uani 1 1 d . . . . .
H4_3 H 0.587121 0.415825 0.904171 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.60686(12) 0.42244(19) 0.83386(7) 0.0226(4) Uani 1 1 d . . . . .
H5_3 H 0.644447 0.358156 0.834046 0.027 Uiso 1 1 calc R U . . .
C6_3 C 0.58568(11) 0.48232(17) 0.79172(7) 0.0186(4) Uani 1 1 d . . . . .
H6_3 H 0.608897 0.457622 0.763290 0.022 Uiso 1 1 calc R U . . .
C1_4 C 0.64556(10) 0.69150(17) 0.73004(6) 0.0140(4) Uani 1 1 d . . . . .
C2_4 C 0.67295(11) 0.75790(18) 0.76953(7) 0.0176(4) Uani 1 1 d . . . . .
H2_4 H 0.637458 0.802519 0.787946 0.021 Uiso 1 1 calc R U . . .
C3_4 C 0.75167(11) 0.75934(19) 0.78214(7) 0.0215(4) Uani 1 1 d . . . . .
H3_4 H 0.769974 0.806280 0.808694 0.026 Uiso 1 1 calc R U . . .
C4_4 C 0.80334(11) 0.6926(2) 0.75614(8) 0.0237(5) Uani 1 1 d . . . . .
H4_4 H 0.857156 0.693230 0.764895 0.028 Uiso 1 1 calc R U . . .
C5_4 C 0.77672(12) 0.62483(19) 0.71729(8) 0.0237(4) Uani 1 1 d . . . . .
H5_4 H 0.812233 0.578064 0.699649 0.028 Uiso 1 1 calc R U . . .
C6_4 C 0.69843(11) 0.62502(18) 0.70409(7) 0.0187(4) Uani 1 1 d . . . . .
H6_4 H 0.680661 0.579383 0.677080 0.022 Uiso 1 1 calc R U . . .
C1_5 C 0.59660(10) 0.81402(17) 0.64308(7) 0.0149(4) Uani 1 1 d . . . . .
C2_5 C 0.64281(11) 0.91019(18) 0.66126(7) 0.0189(4) Uani 1 1 d . . . . .
H2_5 H 0.636565 0.936928 0.692890 0.023 Uiso 1 1 calc R U . . .
C3_5 C 0.69760(12) 0.96743(19) 0.63412(8) 0.0230(4) Uani 1 1 d . . . . .
H3_5 H 0.728729 1.032346 0.647230 0.028 Uiso 1 1 calc R U . . .
C4_5 C 0.70697(12) 0.9299(2) 0.58778(8) 0.0273(5) Uani 1 1 d . . . . .
H4_5 H 0.744726 0.968475 0.569113 0.033 Uiso 1 1 calc R U . . .
C5_5 C 0.66088(12) 0.8356(2) 0.56890(7) 0.0268(5) Uani 1 1 d . . . . .
H5_5 H 0.666567 0.810230 0.537054 0.032 Uiso 1 1 calc R U . . .
C6_5 C 0.60640(11) 0.77817(19) 0.59644(7) 0.0211(4) Uani 1 1 d . . . . .
H6_5 H 0.575318 0.713361 0.583214 0.025 Uiso 1 1 calc R U . . .
C1_6 C 0.42681(11) 0.80565(18) 0.61070(7) 0.0179(4) Uani 1 1 d . . . . .
C2_6 C 0.43447(12) 0.93127(19) 0.60078(8) 0.0259(5) Uani 1 1 d . . . . .
H2_6 H 0.460924 0.983550 0.623074 0.031 Uiso 1 1 calc R U . . .
C3_6 C 0.40397(13) 0.9809(2) 0.55879(9) 0.0328(6) Uani 1 1 d . . . . .
H3_6 H 0.409293 1.066751 0.552646 0.039 Uiso 1 1 calc R U . . .
C4_6 C 0.36590(14) 0.9058(2) 0.52588(9) 0.0339(6) Uani 1 1 d . . . . .
H4_6 H 0.345049 0.940187 0.497201 0.041 Uiso 1 1 calc R U . . .
C5_6 C 0.35802(13) 0.7807(2) 0.53454(8) 0.0283(5) Uani 1 1 d . . . . .
H5_6 H 0.332106 0.728784 0.511886 0.034 Uiso 1 1 calc R U . . .
C6_6 C 0.38845(12) 0.73183(19) 0.57676(7) 0.0212(4) Uani 1 1 d . . . . .
H6_6 H 0.382977 0.645891 0.582671 0.025 Uiso 1 1 calc R U . . .
C1_7 C 0.71935(17) 1.0341(3) 0.91558(10) 0.0495(7) Uani 1 1 d . . . . .
H1_7 H 0.736568 1.116180 0.921697 0.059 Uiso 1 1 calc R U . . .
C2_7 C 0.64290(16) 1.0117(3) 0.90020(10) 0.0458(7) Uani 1 1 d . . . . .
H2_7 H 0.607512 1.078379 0.895498 0.055 Uiso 1 1 calc R U . . .
C3_7 C 0.61928(14) 0.8925(3) 0.89192(9) 0.0400(6) Uani 1 1 d . . . . .
H3_7 H 0.567117 0.876623 0.881524 0.048 Uiso 1 1 calc R U . . .
C4_7 C 0.67001(14) 0.7960(3) 0.89846(8) 0.0373(6) Uani 1 1 d . . . . .
H4_7 H 0.652923 0.713799 0.892399 0.045 Uiso 1 1 calc R U . . .
C5_7 C 0.74528(15) 0.8174(3) 0.91371(9) 0.0398(6) Uani 1 1 d . . . . .
H5_7 H 0.780116 0.750142 0.918587 0.048 Uiso 1 1 calc R U . . .
C6_7 C 0.77019(15) 0.9356(3) 0.92191(9) 0.0463(7) Uani 1 1 d . . . . .
H6_7 H 0.822633 0.950383 0.931992 0.056 Uiso 1 1 calc R U . . .
C1_8 C 0.50501(14) 0.5795(2) 0.42710(9) 0.0362(6) Uani 1 1 d . . . . .
H1_8 H 0.525553 0.515150 0.446703 0.043 Uiso 1 1 calc R U . . .
C2_8 C 0.49653(15) 0.5620(2) 0.37924(10) 0.0388(6) Uani 1 1 d . . . . .
H2_8 H 0.512000 0.486044 0.365612 0.047 Uiso 1 1 calc R U . . .
C3_8 C 0.46550(15) 0.6547(2) 0.35078(9) 0.0407(6) Uani 1 1 d . . . . .
H3_8 H 0.459015 0.642280 0.317598 0.049 Uiso 1 1 calc R U . . .
C4_8 C 0.44398(15) 0.7651(2) 0.37057(9) 0.0374(6) Uani 1 1 d . . . . .
H4_8 H 0.422668 0.828973 0.350985 0.045 Uiso 1 1 calc R U . . .
C5_8 C 0.45319(13) 0.7835(2) 0.41858(9) 0.0328(5) Uani 1 1 d . . . . .
H5_8 H 0.438506 0.859927 0.432110 0.039 Uiso 1 1 calc R U . . .
C6_8 C 0.48375(13) 0.6907(2) 0.44701(9) 0.0340(5) Uani 1 1 d . . . . .
H6_8 H 0.490217 0.703043 0.480196 0.041 Uiso 1 1 calc R U . . .
C1_9 C 0.09096(10) 0.56028(17) 0.66346(6) 0.0141(4) Uani 1 1 d . . . . .
H1_9 H 0.044137 0.534219 0.643935 0.017 Uiso 1 1 calc R U . . .
C2_9 C 0.07412(11) 0.68600(17) 0.68599(7) 0.0167(4) Uani 1 1 d . . . . .
H2A_9 H 0.120972 0.714870 0.704161 0.020 Uiso 1 1 calc R U . . .
H2AB_9 H 0.061923 0.747197 0.660752 0.020 Uiso 1 1 calc R U . . .
C3_9 C 0.00594(12) 0.67772(18) 0.71894(7) 0.0214(4) Uani 1 1 d . . . . .
H3A_9 H -0.002179 0.759202 0.733891 0.026 Uiso 1 1 calc R U . . .
H3AB_9 H -0.041967 0.656131 0.700259 0.026 Uiso 1 1 calc R U . . .
C4_9 C 0.02104(12) 0.58057(18) 0.75732(7) 0.0216(4) Uani 1 1 d . . . . .
H4A_9 H 0.065297 0.607059 0.778316 0.026 Uiso 1 1 calc R U . . .
H4AB_9 H -0.025317 0.572980 0.776755 0.026 Uiso 1 1 calc R U . . .
C5_9 C 0.03924(12) 0.45559(18) 0.73561(7) 0.0219(4) Uani 1 1 d . . . . .
H5A_9 H -0.007530 0.424483 0.717945 0.026 Uiso 1 1 calc R U . . .
H5AB_9 H 0.052499 0.395938 0.761220 0.026 Uiso 1 1 calc R U . . .
C6_9 C 0.10672(11) 0.46334(17) 0.70214(7) 0.0171(4) Uani 1 1 d . . . . .
H6A_9 H 0.114510 0.381621 0.687307 0.020 Uiso 1 1 calc R U . . .
H6AB_9 H 0.154962 0.485119 0.720444 0.020 Uiso 1 1 calc R U . . .
C1_10 C 0.13885(11) 0.65720(17) 0.57074(6) 0.0160(4) Uani 1 1 d . . . . .
H1_10 H 0.166436 0.620268 0.543654 0.019 Uiso 1 1 calc R U . . .
C2_10 C 0.16164(12) 0.79488(17) 0.57251(7) 0.0185(4) Uani 1 1 d . . . . .
H2A_10 H 0.133701 0.836681 0.597947 0.022 Uiso 1 1 calc R U . . .
H2AB_10 H 0.218115 0.802575 0.579833 0.022 Uiso 1 1 calc R U . . .
C3_10 C 0.14145(13) 0.85704(19) 0.52523(7) 0.0243(4) Uani 1 1 d . . . . .
H3A_10 H 0.154751 0.945949 0.527319 0.029 Uiso 1 1 calc R U . . .
H3AB_10 H 0.172717 0.819596 0.500310 0.029 Uiso 1 1 calc R U . . .
C4_10 C 0.05532(13) 0.8431(2) 0.51172(8) 0.0273(5) Uani 1 1 d . . . . .
H4A_10 H 0.024290 0.889361 0.534553 0.033 Uiso 1 1 calc R U . . .
H4AB_10 H 0.044769 0.879078 0.479928 0.033 Uiso 1 1 calc R U . . .
C5_10 C 0.03050(13) 0.7078(2) 0.51141(8) 0.0272(5) Uani 1 1 d . . . . .
H5A_10 H -0.026357 0.702587 0.505107 0.033 Uiso 1 1 calc R U . . .
H5AB_10 H 0.056293 0.663911 0.485620 0.033 Uiso 1 1 calc R U . . .
C6_10 C 0.05153(11) 0.64521(19) 0.55845(7) 0.0206(4) Uani 1 1 d . . . . .
H6A_10 H 0.037237 0.556666 0.556562 0.025 Uiso 1 1 calc R U . . .
H6AB_10 H 0.021630 0.683592 0.583804 0.025 Uiso 1 1 calc R U . . .
C1_11 C 0.19562(10) 0.41369(17) 0.60554(7) 0.0148(4) Uani 1 1 d . . . . .
H1_11 H 0.208284 0.365803 0.635092 0.018 Uiso 1 1 calc R U . . .
C2_11 C 0.12926(11) 0.34449(17) 0.57971(7) 0.0178(4) Uani 1 1 d . . . . .
H2A_11 H 0.115020 0.387703 0.549749 0.021 Uiso 1 1 calc R U . . .
H2AB_11 H 0.083140 0.343952 0.599540 0.021 Uiso 1 1 calc R U . . .
C3_11 C 0.15302(12) 0.21133(18) 0.56894(7) 0.0209(4) Uani 1 1 d . . . . .
H3A_11 H 0.162805 0.166042 0.599011 0.025 Uiso 1 1 calc R U . . .
H3AB_11 H 0.110034 0.169332 0.551095 0.025 Uiso 1 1 calc R U . . .
C4_11 C 0.22598(12) 0.20835(19) 0.54009(8) 0.0244(5) Uani 1 1 d . . . . .
H4A_11 H 0.241823 0.121462 0.535196 0.029 Uiso 1 1 calc R U . . .
H4AB_11 H 0.214504 0.245769 0.508640 0.029 Uiso 1 1 calc R U . . .
C5_11 C 0.29218(12) 0.27832(19) 0.56495(8) 0.0242(5) Uani 1 1 d . . . . .
H5A_11 H 0.337524 0.279312 0.544481 0.029 Uiso 1 1 calc R U . . .
H5AB_11 H 0.307717 0.234935 0.594658 0.029 Uiso 1 1 calc R U . . .
C6_11 C 0.26924(11) 0.41100(18) 0.57637(7) 0.0210(4) Uani 1 1 d . . . . .
H6A_11 H 0.259660 0.457472 0.546552 0.025 Uiso 1 1 calc R U . . .
H6AB_11 H 0.312451 0.451832 0.594434 0.025 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
N1_1 C4_1 1.383(2) . ?
N1_1 B1_1 1.397(2) . ?
N1_1 Ag1_1 2.1175(16) . ?
Ag1_1 P1_1 2.3387(7) . ?
P1_1 C1_9 1.8408(19) . ?
P1_1 C1_11 1.8478(19) . ?
P1_1 C1_10 1.8537(19) . ?
B1_1 C1_1 1.473(3) . ?
B1_1 C1_2 1.558(3) . ?
C2_1 C1_1 1.409(3) . ?
C2_1 C3_1 1.419(3) . ?
C2_1 C1_4 1.498(3) . ?
C3_1 C4_1 1.439(3) . ?
C3_1 C1_5 1.494(3) . ?
C4_1 C1_6 1.529(3) . ?
C1_1 C1_3 1.494(3) . ?
C1_2 C6_2 1.396(3) . ?
C1_2 C2_2 1.403(3) . ?
C2_2 C3_2 1.387(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.387(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.382(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.387(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.391(3) . ?
C1_3 C6_3 1.396(3) . ?
C2_3 C3_3 1.389(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.382(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.380(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.392(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C6_4 1.392(3) . ?
C1_4 C2_4 1.394(3) . ?
C2_4 C3_4 1.388(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.380(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.384(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.385(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.391(3) . ?
C1_5 C2_5 1.396(3) . ?
C2_5 C3_5 1.385(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.387(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.386(3) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.389(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.395(3) . ?
C1_6 C2_6 1.395(3) . ?
C2_6 C3_6 1.388(3) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.382(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.383(3) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.390(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.386(4) . ?
C1_7 C2_7 1.391(4) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.370(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.369(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.370(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.365(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.369(4) . ?
C1_8 C6_8 1.383(3) . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.380(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.377(3) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.375(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.378(3) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.532(3) . ?
C1_9 C2_9 1.534(2) . ?
C1_9 H1_9 1.0000 . ?
C2_9 C3_9 1.530(3) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2AB_9 0.9900 . ?
C3_9 C4_9 1.526(3) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3AB_9 0.9900 . ?
C4_9 C5_9 1.523(3) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4AB_9 0.9900 . ?
C5_9 C6_9 1.529(3) . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5AB_9 0.9900 . ?
C6_9 H6A_9 0.9900 . ?
C6_9 H6AB_9 0.9900 . ?
C1_10 C6_10 1.536(3) . ?
C1_10 C2_10 1.541(3) . ?
C1_10 H1_10 1.0000 . ?
C2_10 C3_10 1.525(3) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2AB_10 0.9900 . ?
C3_10 C4_10 1.525(3) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3AB_10 0.9900 . ?
C4_10 C5_10 1.524(3) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4AB_10 0.9900 . ?
C5_10 C6_10 1.524(3) . ?
C5_10 H5A_10 0.9900 . ?
C5_10 H5AB_10 0.9900 . ?
C6_10 H6A_10 0.9900 . ?
C6_10 H6AB_10 0.9900 . ?
C1_11 C2_11 1.528(3) . ?
C1_11 C6_11 1.540(3) . ?
C1_11 H1_11 1.0000 . ?
C2_11 C3_11 1.531(3) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2AB_11 0.9900 . ?
C3_11 C4_11 1.525(3) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3AB_11 0.9900 . ?
C4_11 C5_11 1.518(3) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4AB_11 0.9900 . ?
C5_11 C6_11 1.527(3) . ?
C5_11 H5A_11 0.9900 . ?
C5_11 H5AB_11 0.9900 . ?
C6_11 H6A_11 0.9900 . ?
C6_11 H6AB_11 0.9900 . ?

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
C4_1 N1_1 B1_1 120.78(16) . . ?
C4_1 N1_1 Ag1_1 122.67(12) . . ?
B1_1 N1_1 Ag1_1 115.35(12) . . ?
N1_1 Ag1_1 P1_1 168.60(4) . . ?
C1_9 P1_1 C1_11 105.98(8) . . ?
C1_9 P1_1 C1_10 107.03(9) . . ?
C1_11 P1_1 C1_10 106.44(9) . . ?
C1_9 P1_1 Ag1_1 115.67(6) . . ?
C1_11 P1_1 Ag1_1 107.22(6) . . ?
C1_10 P1_1 Ag1_1 113.85(6) . . ?
N1_1 B1_1 C1_1 119.98(17) . . ?
N1_1 B1_1 C1_2 115.49(16) . . ?
C1_1 B1_1 C1_2 124.42(17) . . ?
C1_1 C2_1 C3_1 121.24(17) . . ?
C1_1 C2_1 C1_4 120.32(16) . . ?
C3_1 C2_1 C1_4 118.43(16) . . ?
C2_1 C3_1 C4_1 118.75(17) . . ?
C2_1 C3_1 C1_5 120.44(16) . . ?
C4_1 C3_1 C1_5 120.81(16) . . ?
N1_1 C4_1 C3_1 121.01(17) . . ?
N1_1 C4_1 C1_6 116.24(16) . . ?
C3_1 C4_1 C1_6 122.75(17) . . ?
C2_1 C1_1 B1_1 118.05(17) . . ?
C2_1 C1_1 C1_3 120.60(16) . . ?
B1_1 C1_1 C1_3 121.35(16) . . ?
C6_2 C1_2 C2_2 117.03(19) . . ?
C6_2 C1_2 B1_1 123.82(18) . . ?
C2_2 C1_2 B1_1 119.15(17) . . ?
C3_2 C2_2 C1_2 121.81(19) . . ?
C3_2 C2_2 H2_2 119.1 . . ?
C1_2 C2_2 H2_2 119.1 . . ?
C4_2 C3_2 C2_2 119.8(2) . . ?
C4_2 C3_2 H3_2 120.1 . . ?
C2_2 C3_2 H3_2 120.1 . . ?
C5_2 C4_2 C3_2 119.4(2) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 120.6(2) . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C1_2 121.3(2) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C1_2 C6_2 H6_2 119.4 . . ?
C2_3 C1_3 C6_3 117.49(18) . . ?
C2_3 C1_3 C1_1 120.77(17) . . ?
C6_3 C1_3 C1_1 121.70(17) . . ?
C3_3 C2_3 C1_3 121.1(2) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?
C4_3 C3_3 C2_3 120.5(2) . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C5_3 C4_3 C3_3 119.52(19) . . ?
C5_3 C4_3 H4_3 120.2 . . ?
C3_3 C4_3 H4_3 120.2 . . ?
C4_3 C5_3 C6_3 119.9(2) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C5_3 C6_3 C1_3 121.51(19) . . ?
C5_3 C6_3 H6_3 119.2 . . ?
C1_3 C6_3 H6_3 119.2 . . ?
C6_4 C1_4 C2_4 118.73(17) . . ?
C6_4 C1_4 C2_1 120.82(17) . . ?
C2_4 C1_4 C2_1 120.44(16) . . ?
C3_4 C2_4 C1_4 120.53(18) . . ?
C3_4 C2_4 H2_4 119.7 . . ?
C1_4 C2_4 H2_4 119.7 . . ?
C4_4 C3_4 C2_4 120.04(19) . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 119.98(19) . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C4_4 C5_4 C6_4 120.13(19) . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 120.57(19) . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C6_5 C1_5 C2_5 117.94(18) . . ?
C6_5 C1_5 C3_1 120.89(18) . . ?
C2_5 C1_5 C3_1 121.17(17) . . ?
C3_5 C2_5 C1_5 121.33(19) . . ?
C3_5 C2_5 H2_5 119.3 . . ?
C1_5 C2_5 H2_5 119.3 . . ?
C2_5 C3_5 C4_5 119.9(2) . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C5_5 C4_5 C3_5 119.56(19) . . ?
C5_5 C4_5 H4_5 120.2 . . ?
C3_5 C4_5 H4_5 120.2 . . ?
C4_5 C5_5 C6_5 120.1(2) . . ?
C4_5 C5_5 H5_5 119.9 . . ?
C6_5 C5_5 H5_5 119.9 . . ?
C5_5 C6_5 C1_5 121.1(2) . . ?
C5_5 C6_5 H6_5 119.5 . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C6_6 C1_6 C2_6 117.73(19) . . ?
C6_6 C1_6 C4_1 120.41(17) . . ?
C2_6 C1_6 C4_1 121.84(19) . . ?
C3_6 C2_6 C1_6 120.9(2) . . ?
C3_6 C2_6 H2_6 119.6 . . ?
C1_6 C2_6 H2_6 119.6 . . ?
C4_6 C3_6 C2_6 120.2(2) . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C3_6 C4_6 C5_6 120.2(2) . . ?
C3_6 C4_6 H4_6 119.9 . . ?
C5_6 C4_6 H4_6 119.9 . . ?
C4_6 C5_6 C6_6 119.2(2) . . ?
C4_6 C5_6 H5_6 120.4 . . ?
C6_6 C5_6 H5_6 120.4 . . ?
C5_6 C6_6 C1_6 121.7(2) . . ?
C5_6 C6_6 H6_6 119.1 . . ?
C1_6 C6_6 H6_6 119.1 . . ?
C6_7 C1_7 C2_7 119.5(3) . . ?
C6_7 C1_7 H1_7 120.3 . . ?
C2_7 C1_7 H1_7 120.3 . . ?
C3_7 C2_7 C1_7 119.2(3) . . ?
C3_7 C2_7 H2_7 120.4 . . ?
C1_7 C2_7 H2_7 120.4 . . ?
C4_7 C3_7 C2_7 120.8(2) . . ?
C4_7 C3_7 H3_7 119.6 . . ?
C2_7 C3_7 H3_7 119.6 . . ?
C3_7 C4_7 C5_7 120.3(3) . . ?
C3_7 C4_7 H4_7 119.9 . . ?
C5_7 C4_7 H4_7 119.9 . . ?
C6_7 C5_7 C4_7 120.0(3) . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C5_7 C6_7 C1_7 120.3(3) . . ?
C5_7 C6_7 H6_7 119.8 . . ?
C1_7 C6_7 H6_7 119.8 . . ?
C2_8 C1_8 C6_8 120.2(2) . . ?
C2_8 C1_8 H1_8 119.9 . . ?
C6_8 C1_8 H1_8 119.9 . . ?
C1_8 C2_8 C3_8 120.0(2) . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C4_8 C3_8 C2_8 119.9(2) . . ?
C4_8 C3_8 H3_8 120.1 . . ?
C2_8 C3_8 H3_8 120.1 . . ?
C5_8 C4_8 C3_8 120.3(2) . . ?
C5_8 C4_8 H4_8 119.9 . . ?
C3_8 C4_8 H4_8 119.9 . . ?
C4_8 C5_8 C6_8 119.9(2) . . ?
C4_8 C5_8 H5_8 120.1 . . ?
C6_8 C5_8 H5_8 120.1 . . ?
C5_8 C6_8 C1_8 119.8(2) . . ?
C5_8 C6_8 H6_8 120.1 . . ?
C1_8 C6_8 H6_8 120.1 . . ?
C6_9 C1_9 C2_9 109.97(15) . . ?
C6_9 C1_9 P1_1 110.98(13) . . ?
C2_9 C1_9 P1_1 110.21(12) . . ?
C6_9 C1_9 H1_9 108.5 . . ?
C2_9 C1_9 H1_9 108.5 . . ?
P1_1 C1_9 H1_9 108.5 . . ?
C3_9 C2_9 C1_9 111.27(15) . . ?
C3_9 C2_9 H2A_9 109.4 . . ?
C1_9 C2_9 H2A_9 109.4 . . ?
C3_9 C2_9 H2AB_9 109.4 . . ?
C1_9 C2_9 H2AB_9 109.4 . . ?
H2A_9 C2_9 H2AB_9 108.0 . . ?
C4_9 C3_9 C2_9 111.10(16) . . ?
C4_9 C3_9 H3A_9 109.4 . . ?
C2_9 C3_9 H3A_9 109.4 . . ?
C4_9 C3_9 H3AB_9 109.4 . . ?
C2_9 C3_9 H3AB_9 109.4 . . ?
H3A_9 C3_9 H3AB_9 108.0 . . ?
C5_9 C4_9 C3_9 110.91(17) . . ?
C5_9 C4_9 H4A_9 109.5 . . ?
C3_9 C4_9 H4A_9 109.5 . . ?
C5_9 C4_9 H4AB_9 109.5 . . ?
C3_9 C4_9 H4AB_9 109.5 . . ?
H4A_9 C4_9 H4AB_9 108.0 . . ?
C4_9 C5_9 C6_9 111.96(16) . . ?
C4_9 C5_9 H5A_9 109.2 . . ?
C6_9 C5_9 H5A_9 109.2 . . ?
C4_9 C5_9 H5AB_9 109.2 . . ?
C6_9 C5_9 H5AB_9 109.2 . . ?
H5A_9 C5_9 H5AB_9 107.9 . . ?
C5_9 C6_9 C1_9 111.20(16) . . ?
C5_9 C6_9 H6A_9 109.4 . . ?
C1_9 C6_9 H6A_9 109.4 . . ?
C5_9 C6_9 H6AB_9 109.4 . . ?
C1_9 C6_9 H6AB_9 109.4 . . ?
H6A_9 C6_9 H6AB_9 108.0 . . ?
C6_10 C1_10 C2_10 109.57(16) . . ?
C6_10 C1_10 P1_1 115.35(13) . . ?
C2_10 C1_10 P1_1 111.98(13) . . ?
C6_10 C1_10 H1_10 106.5 . . ?
C2_10 C1_10 H1_10 106.5 . . ?
P1_1 C1_10 H1_10 106.5 . . ?
C3_10 C2_10 C1_10 110.41(16) . . ?
C3_10 C2_10 H2A_10 109.6 . . ?
C1_10 C2_10 H2A_10 109.6 . . ?
C3_10 C2_10 H2AB_10 109.6 . . ?
C1_10 C2_10 H2AB_10 109.6 . . ?
H2A_10 C2_10 H2AB_10 108.1 . . ?
C4_10 C3_10 C2_10 111.25(17) . . ?
C4_10 C3_10 H3A_10 109.4 . . ?
C2_10 C3_10 H3A_10 109.4 . . ?
C4_10 C3_10 H3AB_10 109.4 . . ?
C2_10 C3_10 H3AB_10 109.4 . . ?
H3A_10 C3_10 H3AB_10 108.0 . . ?
C5_10 C4_10 C3_10 111.50(18) . . ?
C5_10 C4_10 H4A_10 109.3 . . ?
C3_10 C4_10 H4A_10 109.3 . . ?
C5_10 C4_10 H4AB_10 109.3 . . ?
C3_10 C4_10 H4AB_10 109.3 . . ?
H4A_10 C4_10 H4AB_10 108.0 . . ?
C6_10 C5_10 C4_10 111.39(17) . . ?
C6_10 C5_10 H5A_10 109.3 . . ?
C4_10 C5_10 H5A_10 109.3 . . ?
C6_10 C5_10 H5AB_10 109.3 . . ?
C4_10 C5_10 H5AB_10 109.3 . . ?
H5A_10 C5_10 H5AB_10 108.0 . . ?
C5_10 C6_10 C1_10 110.93(17) . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C1_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6AB_10 109.5 . . ?
C1_10 C6_10 H6AB_10 109.5 . . ?
H6A_10 C6_10 H6AB_10 108.0 . . ?
C2_11 C1_11 C6_11 110.53(15) . . ?
C2_11 C1_11 P1_1 116.06(13) . . ?
C6_11 C1_11 P1_1 110.75(13) . . ?
C2_11 C1_11 H1_11 106.3 . . ?
C6_11 C1_11 H1_11 106.3 . . ?
P1_1 C1_11 H1_11 106.3 . . ?
C1_11 C2_11 C3_11 110.81(16) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C3_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2AB_11 109.5 . . ?
C3_11 C2_11 H2AB_11 109.5 . . ?
H2A_11 C2_11 H2AB_11 108.1 . . ?
C4_11 C3_11 C2_11 110.99(16) . . ?
C4_11 C3_11 H3A_11 109.4 . . ?
C2_11 C3_11 H3A_11 109.4 . . ?
C4_11 C3_11 H3AB_11 109.4 . . ?
C2_11 C3_11 H3AB_11 109.4 . . ?
H3A_11 C3_11 H3AB_11 108.0 . . ?
C5_11 C4_11 C3_11 111.17(17) . . ?
C5_11 C4_11 H4A_11 109.4 . . ?
C3_11 C4_11 H4A_11 109.4 . . ?
C5_11 C4_11 H4AB_11 109.4 . . ?
C3_11 C4_11 H4AB_11 109.4 . . ?
H4A_11 C4_11 H4AB_11 108.0 . . ?
C4_11 C5_11 C6_11 111.78(17) . . ?
C4_11 C5_11 H5A_11 109.3 . . ?
C6_11 C5_11 H5A_11 109.3 . . ?
C4_11 C5_11 H5AB_11 109.3 . . ?
C6_11 C5_11 H5AB_11 109.3 . . ?
H5A_11 C5_11 H5AB_11 107.9 . . ?
C5_11 C6_11 C1_11 110.87(16) . . ?
C5_11 C6_11 H6A_11 109.5 . . ?
C1_11 C6_11 H6A_11 109.5 . . ?
C5_11 C6_11 H6AB_11 109.5 . . ?
C1_11 C6_11 H6AB_11 109.5 . . ?
H6A_11 C6_11 H6AB_11 108.1 . . ?

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
C4_1 N1_1 B1_1 C1_1 -4.1(3) . . . . ?
Ag1_1 N1_1 B1_1 C1_1 163.70(13) . . . . ?
C4_1 N1_1 B1_1 C1_2 172.35(16) . . . . ?
Ag1_1 N1_1 B1_1 C1_2 -19.8(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -3.5(3) . . . . ?
C1_4 C2_1 C3_1 C4_1 177.55(16) . . . . ?
C1_1 C2_1 C3_1 C1_5 177.26(17) . . . . ?
C1_4 C2_1 C3_1 C1_5 -1.7(3) . . . . ?
B1_1 N1_1 C4_1 C3_1 0.9(3) . . . . ?
Ag1_1 N1_1 C4_1 C3_1 -166.02(13) . . . . ?
B1_1 N1_1 C4_1 C1_6 -178.94(16) . . . . ?
Ag1_1 N1_1 C4_1 C1_6 14.2(2) . . . . ?
C2_1 C3_1 C4_1 N1_1 3.0(3) . . . . ?
C1_5 C3_1 C4_1 N1_1 -177.83(16) . . . . ?
C2_1 C3_1 C4_1 C1_6 -177.23(17) . . . . ?
C1_5 C3_1 C4_1 C1_6 2.0(3) . . . . ?
C3_1 C2_1 C1_1 B1_1 0.4(3) . . . . ?
C1_4 C2_1 C1_1 B1_1 179.29(16) . . . . ?
C3_1 C2_1 C1_1 C1_3 -179.64(16) . . . . ?
C1_4 C2_1 C1_1 C1_3 -0.7(3) . . . . ?
N1_1 B1_1 C1_1 C2_1 3.5(3) . . . . ?
C1_2 B1_1 C1_1 C2_1 -172.66(17) . . . . ?
N1_1 B1_1 C1_1 C1_3 -176.50(16) . . . . ?
C1_2 B1_1 C1_1 C1_3 7.4(3) . . . . ?
N1_1 B1_1 C1_2 C6_2 129.77(19) . . . . ?
C1_1 B1_1 C1_2 C6_2 -53.9(3) . . . . ?
N1_1 B1_1 C1_2 C2_2 -51.0(2) . . . . ?
C1_1 B1_1 C1_2 C2_2 125.3(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 1.9(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -177.38(18) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.7(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.0(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.7(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.7(3) . . . . ?
B1_1 C1_2 C6_2 C5_2 178.56(19) . . . . ?
C2_1 C1_1 C1_3 C2_3 126.4(2) . . . . ?
B1_1 C1_1 C1_3 C2_3 -53.6(3) . . . . ?
C2_1 C1_1 C1_3 C6_3 -56.0(2) . . . . ?
B1_1 C1_1 C1_3 C6_3 124.0(2) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.0(3) . . . . ?
C1_1 C1_3 C2_3 C3_3 176.76(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.1(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.4(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.4(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.1(3) . . . . ?
C1_1 C1_3 C6_3 C5_3 -177.55(18) . . . . ?
C1_1 C2_1 C1_4 C6_4 114.2(2) . . . . ?
C3_1 C2_1 C1_4 C6_4 -66.9(2) . . . . ?
C1_1 C2_1 C1_4 C2_4 -66.5(2) . . . . ?
C3_1 C2_1 C1_4 C2_4 112.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 1.1(3) . . . . ?
C2_1 C1_4 C2_4 C3_4 -178.17(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.4(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.4(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.8(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.0(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.1(3) . . . . ?
C2_1 C1_4 C6_4 C5_4 179.37(18) . . . . ?
C2_1 C3_1 C1_5 C6_5 121.7(2) . . . . ?
C4_1 C3_1 C1_5 C6_5 -57.5(3) . . . . ?
C2_1 C3_1 C1_5 C2_5 -59.0(2) . . . . ?
C4_1 C3_1 C1_5 C2_5 121.8(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.9(3) . . . . ?
C3_1 C1_5 C2_5 C3_5 179.75(18) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.4(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.4(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.8(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.4(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.5(3) . . . . ?
C3_1 C1_5 C6_5 C5_5 179.85(18) . . . . ?
N1_1 C4_1 C1_6 C6_6 -59.9(2) . . . . ?
C3_1 C4_1 C1_6 C6_6 120.3(2) . . . . ?
N1_1 C4_1 C1_6 C2_6 118.3(2) . . . . ?
C3_1 C4_1 C1_6 C2_6 -61.5(3) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.8(3) . . . . ?
C4_1 C1_6 C2_6 C3_6 -177.48(18) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.5(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.1(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 0.3(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.5(3) . . . . ?
C4_1 C1_6 C6_6 C5_6 177.77(18) . . . . ?
C6_7 C1_7 C2_7 C3_7 0.4(4) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.2(4) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.4(4) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.8(4) . . . . ?
C4_7 C5_7 C6_7 C1_7 1.0(4) . . . . ?
C2_7 C1_7 C6_7 C5_7 -0.8(4) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.1(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.7(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 -0.1(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 -0.3(4) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.0(4) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.7(4) . . . . ?
C1_11 P1_1 C1_9 C6_9 51.25(15) . . . . ?
C1_10 P1_1 C1_9 C6_9 164.56(13) . . . . ?
Ag1_1 P1_1 C1_9 C6_9 -67.38(14) . . . . ?
C1_11 P1_1 C1_9 C2_9 173.33(13) . . . . ?
C1_10 P1_1 C1_9 C2_9 -73.37(15) . . . . ?
Ag1_1 P1_1 C1_9 C2_9 54.69(14) . . . . ?
C6_9 C1_9 C2_9 C3_9 -56.8(2) . . . . ?
P1_1 C1_9 C2_9 C3_9 -179.44(13) . . . . ?
C1_9 C2_9 C3_9 C4_9 56.8(2) . . . . ?
C2_9 C3_9 C4_9 C5_9 -55.2(2) . . . . ?
C3_9 C4_9 C5_9 C6_9 54.8(2) . . . . ?
C4_9 C5_9 C6_9 C1_9 -55.6(2) . . . . ?
C2_9 C1_9 C6_9 C5_9 55.8(2) . . . . ?
P1_1 C1_9 C6_9 C5_9 178.04(13) . . . . ?
C1_9 P1_1 C1_10 C6_10 -26.79(16) . . . . ?
C1_11 P1_1 C1_10 C6_10 86.20(15) . . . . ?
Ag1_1 P1_1 C1_10 C6_10 -155.90(12) . . . . ?
C1_9 P1_1 C1_10 C2_10 99.43(14) . . . . ?
C1_11 P1_1 C1_10 C2_10 -147.58(13) . . . . ?
Ag1_1 P1_1 C1_10 C2_10 -29.68(15) . . . . ?
C6_10 C1_10 C2_10 C3_10 -58.2(2) . . . . ?
P1_1 C1_10 C2_10 C3_10 172.53(13) . . . . ?
C1_10 C2_10 C3_10 C4_10 57.1(2) . . . . ?
C2_10 C3_10 C4_10 C5_10 -55.0(2) . . . . ?
C3_10 C4_10 C5_10 C6_10 54.4(2) . . . . ?
C4_10 C5_10 C6_10 C1_10 -56.1(2) . . . . ?
C2_10 C1_10 C6_10 C5_10 57.8(2) . . . . ?
P1_1 C1_10 C6_10 C5_10 -174.80(14) . . . . ?
C1_9 P1_1 C1_11 C2_11 58.28(16) . . . . ?
C1_10 P1_1 C1_11 C2_11 -55.43(16) . . . . ?
Ag1_1 P1_1 C1_11 C2_11 -177.63(12) . . . . ?
C1_9 P1_1 C1_11 C6_11 -174.66(13) . . . . ?
C1_10 P1_1 C1_11 C6_11 71.63(15) . . . . ?
Ag1_1 P1_1 C1_11 C6_11 -50.57(14) . . . . ?
C6_11 C1_11 C2_11 C3_11 56.7(2) . . . . ?
P1_1 C1_11 C2_11 C3_11 -176.15(13) . . . . ?
C1_11 C2_11 C3_11 C4_11 -56.8(2) . . . . ?
C2_11 C3_11 C4_11 C5_11 55.8(2) . . . . ?
C3_11 C4_11 C5_11 C6_11 -55.3(2) . . . . ?
C4_11 C5_11 C6_11 C1_11 55.3(2) . . . . ?
C2_11 C1_11 C6_11 C5_11 -55.8(2) . . . . ?
P1_1 C1_11 C6_11 C5_11 174.16(14) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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_2-CuPCy3
_database_code_depnum_ccdc_archive 'CCDC 2264805'
loop_
_audit_author_name
_audit_author_address
'Anna Lamprecht'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H64 B Cu N P, C6 H6'
_chemical_formula_sum            'C61 H70 B Cu N P'
_chemical_formula_weight         922.50

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.52130(10)
_cell_length_b                   11.63020(10)
_cell_length_c                   29.0122(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.0690(10)
_cell_angle_gamma                90
_cell_volume                     5080.07(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    98181
_cell_measurement_theta_min      2.9610
_cell_measurement_theta_max      75.3280


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    1.189
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0382
1 0 1 0.0247
-1 0 -1 0.0128
0 1 1 0.0249
0 -1 -1 0.0342
1 1 1 0.0288
-1 -1 -1 0.0238
0 -1 0 0.0334
-1 1 -1 0.0226
1 -1 1 0.0357
1 1 0 0.0305
-1 -1 0 0.0227
0 1 -1 0.0326
1 1 -1 0.0350
-1 -1 1 0.0248
1 0 0 0.0291
-1 0 0 0.0156

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -20.00   6.00   0.50    1.85    --  -14.00  96.00 -10.85   52
   2  ω     58.00  88.00   0.50    1.85    --   42.00  52.00  40.52   60
   3  ω    -90.00 -57.00   0.50    1.85    --  -42.00 -45.00 159.83   66
   4  ω     62.00  93.00   0.50    1.85    --   46.00  51.00-163.99   62
   5  ω   -101.00 -70.00   0.50    1.85    --  -54.00 -50.00 -75.19   62
   6  ω   -105.00 -74.00   0.50    1.85    --  -58.00 -48.00-109.75   62
   7  ω     21.00  67.00   0.50    1.85    --   61.21 -95.00 150.00   92
   8  ω   -108.00 -78.00   0.50    1.85    --  -62.00 -51.00  93.55   60
   9  ω   -109.00 -78.00   0.50    1.85    --  -62.00 -48.00  40.55   62
  10  ω   -114.00 -86.00   0.50    1.85    --  -70.00 -60.00 162.14   56
  11  ω   -126.00 -92.00   0.50    1.85    --  -79.50-122.00-132.55   68
  12  ω   -122.00 -95.00   0.50    1.85    --  -79.50 -65.00 -10.33   54
  13  ω   -102.00 -34.00   0.50    1.85    --  -79.50 129.00-160.03  136
  14  ω   -100.00 -33.00   0.50    1.85    --  -79.50 123.00 -37.68  134
  15  ω   -101.00 -33.00   0.50    1.85    --  -79.50 126.00-144.58  136
  16  ω    -97.00 -33.00   0.50    1.85    --  -79.50 115.00  69.60  128
  17  ω   -128.00 -94.00   0.50    1.85    --  -79.50 -41.00-167.20   68
  18  ω   -122.00 -94.00   0.50    1.85    --  -79.50 -64.00-165.54   56
  19  ω    -97.00 -33.00   0.50    1.85    --  -79.50 115.00  13.35  128
  20  ω   -105.00 -34.00   0.50    1.85    --  -79.50 134.00 112.01  142
  21  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -63.00  87.04   60
  22  ω   -126.00 -97.00   0.50    1.85    --  -79.50-113.00-104.85   58
  23  ω    -95.00 -35.00   0.50    1.85    --  -79.50 109.00 -42.42  120
  24  ω   -124.00 -84.00   0.50    1.85    --  -79.50-138.00-117.51   80
  25  ω    -87.00 -37.00   0.50    1.85    --  -79.50  99.00  73.63  100
  26  ω    -97.00 -33.00   0.50    1.85    --  -79.50 116.00-167.82  128
  27  ω   -124.00 -86.00   0.50    1.85    --  -79.50-135.00 -61.93   76
  28  ω   -122.00 -95.00   0.50    1.85    --  -79.50 -65.00 114.43   54
  29  ω    -95.00 -35.00   0.50    1.85    --  -79.50 109.00 147.43  120
  30  ω   -124.00 -85.00   0.50    1.85    --  -79.50-136.00-149.18   78
  31  ω   -122.00 -95.00   0.50    1.85    --  -79.50 -65.00 146.57   54
  32  ω   -126.00 -94.00   0.50    1.85    --  -79.50-118.00 115.31   64
  33  ω   -122.00 -95.00   0.50    1.85    --  -79.50 -65.00 -92.33   54
  34  ω    -90.00 -36.00   0.50    1.85    --  -79.50 103.00-146.13  108
  35  ω     40.00  86.00   0.50    1.85    --   80.41 -95.00 150.00   92
  36  ω     35.00  97.00   0.50    1.85    --   80.41-112.00 -30.00  124
  37  ω     35.00  97.00   0.50    1.85    --   80.41-112.00 -90.00  124
  38  ω     35.00  97.00   0.50    1.85    --   80.41-112.00  30.00  124
  39  ω     40.00  86.00   0.50    1.85    --   80.41 -95.00-180.00   92
  40  ω     35.00  97.00   0.50    1.85    --   80.41-112.00-180.00  124
  41  ω     40.00  86.00   0.50    1.85    --   80.41 -95.00  30.00   92
  42  ω     35.00  97.00   0.50    1.85    --   80.41-112.00-150.00  124
  43  ω     35.00  97.00   0.50    1.85    --   80.41-112.00 150.00  124
  44  ω     54.00 129.00   0.50    1.85    --   80.41  15.00  60.00  150
  45  ω     54.00 129.00   0.50    1.85    --   80.41  15.00  30.00  150
  46  ω     54.00 129.00   0.50    1.85    --   80.41  15.00-150.00  150
  47  ω     54.00 129.00   0.50    1.85    --   80.41  15.00   0.00  150
  48  ω     35.00  97.00   0.50    1.85    --   80.41-112.00 -60.00  124
  49  ω     40.00  86.00   0.50    1.85    --   80.41 -95.00 120.00   92
  50  ω     35.00  97.00   0.50    1.85    --   80.41-112.00  60.00  124
  51  ω     35.00  97.00   0.50    1.85    --   80.41-112.00-120.00  124
  52  ω     35.00  97.00   0.50    1.85    --   80.41-112.00 120.00  124
  53  ω     37.00  97.00   0.50    1.85    --   82.00-111.00  66.64  120
  54  ω     40.00  94.00   0.50    1.85    --   83.50-103.00 -17.67  108
  55  ω     43.00  89.00   0.50    1.85    --   83.50 -95.00-143.08   92
  56  ω     41.00  93.00   0.50    1.85    --   83.50-101.00  92.18  104
  57  ω     70.00 132.00   0.50    1.85    --   83.50  18.00 170.13  124
  58  ω     40.00 109.00   0.50    1.85    --   83.50-139.00 -73.13  138
  59  ω     37.00  97.00   0.50    1.85    --   83.50-115.00-101.97  120
  60  ω     38.00 102.00   0.50    1.85    --   83.50-131.00  94.50  128
  61  ω     76.00 133.00   0.50    1.85    --   83.50  21.00 -45.71  114
  62  ω     38.00 103.00   0.50    1.85    --   83.50-132.00 110.38  130
  63  ω     38.00 102.00   0.50    1.85    --   83.50-128.00 125.24  128
  64  ω     37.00 101.00   0.50    1.85    --   83.50-125.00 -24.09  128
  65  ω     91.00 128.00   0.50    1.85    --   83.50 138.00-115.18   74
  66  ω     38.00 102.00   0.50    1.85    --   83.50-131.00  32.28  128
  67  ω     99.00 131.00   0.50    1.85    --   83.50  45.00-133.26   64
  68  ω     44.00  87.00   0.50    1.85    --   83.50 -93.00-170.47   86
  69  ω    100.00 131.00   0.50    1.85    --   83.50  49.00-106.26   62
  70  ω     95.00 134.00   0.50    1.85    --   83.50  28.00-149.97   78
  71  ω     94.00 129.00   0.50    1.85    --   83.50 130.00-145.97   70
  72  ω     99.00 129.00   0.50    1.85    --   83.50  55.00 -47.27   60
  73  ω     94.00 134.00   0.50    1.85    --   83.50  27.00  79.07   80
  74  ω    100.00 126.00   0.50    1.85    --   83.50  64.00 110.61   52
  75  ω     19.00  46.00   0.50    1.85    --    6.00  63.00-110.31   54
  76  ω     28.00  54.00   0.50    1.85    --   14.00  61.00  94.66   52
  77  ω     32.00  60.00   0.50    1.85    --   18.00  59.00  -0.85   56
  78  ω     32.00  60.00   0.50    1.85    --   18.00  59.00 -60.20   56
  79  ω     32.00  60.00   0.50    1.85    --   18.00  59.00 143.92   56
  80  ω     50.00  80.00   0.50    1.85    --   34.00  52.00  18.00   60
  81  ω     58.00  88.00   0.50    1.85    --   42.00  52.00-117.03   60
  82  ω   -119.00 -88.00   0.50    1.85    --  -74.00 -57.00  95.11   62
  83  ω   -119.00 -88.00   0.50    1.85    --  -74.00 -58.00-132.70   62
  84  ω   -119.00 -88.00   0.50    1.85    --  -74.00 -58.00-159.69   62
  85  ω   -119.00 -88.00   0.50    1.85    --  -74.00 -58.00 136.16   62
  86  ω   -118.00 -88.00   0.50    1.85    --  -74.00 -59.00  88.31   60
  87  ω   -118.00 -88.00   0.50    1.85    --  -74.00 -60.00 146.03   60
  88  ω   -119.00 -88.00   0.50    1.85    --  -74.00 -57.00 -31.91   62
  89  ω   -119.00 -89.00   0.50    1.85    --  -74.00 -56.00-105.67   60
  90  ω   -118.00 -88.00   0.50    1.85    --  -74.00 -59.00  27.13   60
  91  ω   -119.00 -89.00   0.50    1.85    --  -74.00 -56.00 -16.58   60
  92  ω   -118.00 -88.00   0.50    1.85    --  -74.00 -61.00   3.88   60
  93  ω   -123.00 -92.00   0.50    1.85    --  -78.00 -57.00 172.91   62
  94  ω   -122.00 -92.00   0.50    1.85    --  -78.00 -59.00 128.79   60
  95  ω   -122.00 -91.00   0.50    1.85    --  -78.00 -61.00-115.21   62
  96  ω   -121.00 -91.00   0.50    1.85    --  -78.00 -62.00  50.71   60
  97  ω   -121.00 -91.00   0.50    1.85    --  -78.00 -62.00  42.28   60
  98  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -61.00 -61.97   60
  99  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -62.00 -37.02   60
 100  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -63.00  66.01   60
 101  ω   -123.00 -84.00   0.50    1.85    --  -79.50-139.00-175.26   78
 102  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -63.00  24.97   60
 103  ω   -126.00 -93.00   0.50    1.85    --  -79.50-121.00  60.33   66
 104  ω   -126.00 -93.00   0.50    1.85    --  -79.50-121.00  -6.01   66
 105  ω   -125.00 -98.00   0.50    1.85    --  -79.50-111.00 136.31   54
 106  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -63.00 -83.19   60
 107  ω   -123.00 -93.00   0.50    1.85    --  -79.50 -63.00 163.65   60

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            203916
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         75.708
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10479
_reflns_number_gt                9492
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0409P)²+3.2101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10479
_refine_ls_number_parameters     591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
B1_1 B 0.71487(10) 0.74550(13) 0.58346(5) 0.0180(3) Uani 1 1 d . . . . .
C2_1 C 0.75664(9) 0.91111(11) 0.65751(5) 0.0165(3) Uani 1 1 d . . . . .
C3_1 C 0.71911(9) 0.80355(11) 0.66695(5) 0.0172(3) Uani 1 1 d . . . . .
C4_1 C 0.69583(9) 0.72046(11) 0.63164(5) 0.0183(3) Uani 1 1 d . . . . .
C1_1 C 0.76823(8) 0.93381(11) 0.61227(5) 0.0156(2) Uani 1 1 d . . . . .
N1_1 N 0.74914(7) 0.85642(9) 0.57618(4) 0.0167(2) Uani 1 1 d . . . . .
C1_2 C 0.70215(9) 0.65439(11) 0.54132(5) 0.0179(3) Uani 1 1 d . . . . .
C2_2 C 0.61876(9) 0.63177(11) 0.51034(5) 0.0187(3) Uani 1 1 d . . . . .
C3_2 C 0.61013(9) 0.54776(12) 0.47523(5) 0.0203(3) Uani 1 1 d . . . . .
H3_2 H 0.553738 0.535105 0.454113 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.68247(10) 0.48201(12) 0.47047(5) 0.0207(3) Uani 1 1 d . . . . .
C5_2 C 0.76454(10) 0.50400(12) 0.50105(5) 0.0205(3) Uani 1 1 d . . . . .
H5_2 H 0.814439 0.459621 0.498314 0.025 Uiso 1 1 calc R U . . .
C6_2 C 0.77571(9) 0.58957(12) 0.53573(5) 0.0193(3) Uani 1 1 d . . . . .
C7_2 C 0.53773(10) 0.69641(13) 0.51607(5) 0.0236(3) Uani 1 1 d . . . . .
H7A_2 H 0.488096 0.681410 0.488601 0.035 Uiso 1 1 calc R U . . .
H7B_2 H 0.550558 0.779013 0.518198 0.035 Uiso 1 1 calc R U . . .
H7C_2 H 0.521894 0.670795 0.545121 0.035 Uiso 1 1 calc R U . . .
C8_2 C 0.67293(11) 0.38921(13) 0.43314(6) 0.0291(3) Uani 1 1 d . . . . .
H8A_2 H 0.697801 0.317100 0.448163 0.044 Uiso 1 1 calc R U . . .
H8B_2 H 0.704896 0.412062 0.409336 0.044 Uiso 1 1 calc R U . . .
H8C_2 H 0.609919 0.378258 0.417714 0.044 Uiso 1 1 calc R U . . .
C9_2 C 0.86678(10) 0.60964(13) 0.56787(5) 0.0255(3) Uani 1 1 d . . . . .
H9A_2 H 0.911157 0.567527 0.555595 0.038 Uiso 1 1 calc R U . . .
H9B_2 H 0.867811 0.582407 0.599969 0.038 Uiso 1 1 calc R U . . .
H9C_2 H 0.880469 0.691995 0.568910 0.038 Uiso 1 1 calc R U . . .
C1_3 C 0.80338(9) 1.04728(11) 0.60083(4) 0.0169(3) Uani 1 1 d . . . . .
C2_3 C 0.74919(10) 1.12237(12) 0.56913(5) 0.0223(3) Uani 1 1 d . . . . .
H2_3 H 0.690395 1.099998 0.553682 0.027 Uiso 1 1 calc R U . . .
C3_3 C 0.78054(12) 1.22995(13) 0.55994(6) 0.0304(3) Uani 1 1 d . . . . .
H3_3 H 0.742751 1.281470 0.538872 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.92167(12) 1.18671(15) 0.61234(6) 0.0339(4) Uani 1 1 d . . . . .
H5_3 H 0.981087 1.208222 0.626945 0.041 Uiso 1 1 calc R U . . .
C4_3 C 0.86702(13) 1.26189(14) 0.58157(6) 0.0355(4) Uani 1 1 d . . . . .
H4_3 H 0.888635 1.335190 0.575274 0.043 Uiso 1 1 calc R U . . .
C6_3 C 0.89011(10) 1.08008(13) 0.62197(5) 0.0238(3) Uani 1 1 d . . . . .
H6_3 H 0.928072 1.029006 0.643181 0.029 Uiso 1 1 calc R U . . .
C7_3 C 0.78728(9) 0.99936(11) 0.69551(5) 0.0175(3) Uani 1 1 d . . . . .
C8_3 C 0.75152(10) 1.11007(12) 0.69121(5) 0.0210(3) Uani 1 1 d . . . . .
H8_3 H 0.701493 1.126893 0.665927 0.025 Uiso 1 1 calc R U . . .
C9_3 C 0.78798(11) 1.19635(13) 0.72340(5) 0.0264(3) Uani 1 1 d . . . . .
H9_3 H 0.763422 1.271581 0.719699 0.032 Uiso 1 1 calc R U . . .
C10_3 C 0.85993(11) 1.17227(14) 0.76072(5) 0.0294(3) Uani 1 1 d . . . . .
H10_3 H 0.885988 1.231326 0.782240 0.035 Uiso 1 1 calc R U . . .
C11_3 C 0.89387(11) 1.06167(15) 0.76659(5) 0.0293(3) Uani 1 1 d . . . . .
H11_3 H 0.942117 1.044442 0.792808 0.035 Uiso 1 1 calc R U . . .
C12_3 C 0.85781(10) 0.97576(13) 0.73441(5) 0.0235(3) Uani 1 1 d . . . . .
H12_3 H 0.881436 0.900105 0.738932 0.028 Uiso 1 1 calc R U . . .
C13_3 C 0.70386(9) 0.78278(12) 0.71547(5) 0.0188(3) Uani 1 1 d . . . . .
C14_3 C 0.64876(10) 0.85437(13) 0.73410(5) 0.0235(3) Uani 1 1 d . . . . .
H14_3 H 0.623107 0.920267 0.716723 0.028 Uiso 1 1 calc R U . . .
C15_3 C 0.63087(11) 0.83057(15) 0.77781(5) 0.0304(3) Uani 1 1 d . . . . .
H15_3 H 0.592734 0.879755 0.789935 0.036 Uiso 1 1 calc R U . . .
C16_3 C 0.66848(12) 0.73529(15) 0.80375(5) 0.0328(4) Uani 1 1 d . . . . .
H16_3 H 0.655830 0.718587 0.833482 0.039 Uiso 1 1 calc R U . . .
C17_3 C 0.72452(12) 0.66481(14) 0.78606(5) 0.0318(4) Uani 1 1 d . . . . .
H17_3 H 0.751353 0.600250 0.803988 0.038 Uiso 1 1 calc R U . . .
C18_3 C 0.74187(10) 0.68784(13) 0.74210(5) 0.0252(3) Uani 1 1 d . . . . .
H18_3 H 0.780021 0.638350 0.730134 0.030 Uiso 1 1 calc R U . . .
C19_3 C 0.64931(10) 0.61250(12) 0.63912(5) 0.0194(3) Uani 1 1 d . . . . .
C20_3 C 0.56986(10) 0.61503(12) 0.65402(5) 0.0225(3) Uani 1 1 d . . . . .
H20_3 H 0.546646 0.686761 0.661018 0.027 Uiso 1 1 calc R U . . .
C21_3 C 0.52458(10) 0.51439(13) 0.65871(5) 0.0266(3) Uani 1 1 d . . . . .
H21_3 H 0.470938 0.517891 0.668918 0.032 Uiso 1 1 calc R U . . .
C22_3 C 0.55725(11) 0.40871(13) 0.64857(5) 0.0282(3) Uani 1 1 d . . . . .
H22_3 H 0.526216 0.339940 0.651807 0.034 Uiso 1 1 calc R U . . .
C23_3 C 0.63553(11) 0.40439(13) 0.63369(5) 0.0268(3) Uani 1 1 d . . . . .
H23_3 H 0.658302 0.332377 0.626693 0.032 Uiso 1 1 calc R U . . .
C24_3 C 0.68089(10) 0.50521(12) 0.62897(5) 0.0235(3) Uani 1 1 d . . . . .
H24_3 H 0.734385 0.501051 0.618633 0.028 Uiso 1 1 calc R U . . .
P1_4 P 0.77027(2) 0.89693(3) 0.44063(2) 0.01575(8) Uani 1 1 d . . . . .
Cu1_4 Cu 0.76717(2) 0.88259(2) 0.51499(2) 0.01698(6) Uani 1 1 d . . . . .
C1_5 C 0.79117(9) 0.75479(11) 0.41672(5) 0.0185(3) Uani 1 1 d . . . . .
H1_5 H 0.747319 0.700476 0.425022 0.022 Uiso 1 1 calc R U . . .
C2_5 C 0.88363(9) 0.70954(13) 0.44175(5) 0.0234(3) Uani 1 1 d . . . . .
H2A_5 H 0.929450 0.762312 0.435395 0.028 Uiso 1 1 calc R U . . .
H2AB_5 H 0.889438 0.708115 0.476491 0.028 Uiso 1 1 calc R U . . .
C3_5 C 0.89956(10) 0.58831(13) 0.42472(6) 0.0271(3) Uani 1 1 d . . . . .
H3A_5 H 0.961520 0.565092 0.439405 0.033 Uiso 1 1 calc R U . . .
H3AB_5 H 0.859601 0.533563 0.435428 0.033 Uiso 1 1 calc R U . . .
C4_5 C 0.88334(11) 0.58136(13) 0.37086(6) 0.0269(3) Uani 1 1 d . . . . .
H4A_5 H 0.928653 0.627617 0.360389 0.032 Uiso 1 1 calc R U . . .
H4AB_5 H 0.889195 0.500553 0.361327 0.032 Uiso 1 1 calc R U . . .
C5_5 C 0.79121(11) 0.62571(13) 0.34677(6) 0.0276(3) Uani 1 1 d . . . . .
H5A_5 H 0.745873 0.574482 0.354629 0.033 Uiso 1 1 calc R U . . .
H5AB_5 H 0.783431 0.624313 0.311877 0.033 Uiso 1 1 calc R U . . .
C6_5 C 0.77726(11) 0.74860(12) 0.36265(5) 0.0247(3) Uani 1 1 d . . . . .
H6A_5 H 0.819582 0.800992 0.352632 0.030 Uiso 1 1 calc R U . . .
H6AB_5 H 0.716295 0.774253 0.347113 0.030 Uiso 1 1 calc R U . . .
C1_6 C 0.65818(9) 0.94044(11) 0.40665(5) 0.0172(3) Uani 1 1 d . . . . .
H1_6 H 0.657458 0.944341 0.372128 0.021 Uiso 1 1 calc R U . . .
C2_6 C 0.59031(9) 0.84995(12) 0.41389(5) 0.0220(3) Uani 1 1 d . . . . .
H2A_6 H 0.602596 0.776228 0.399657 0.026 Uiso 1 1 calc R U . . .
H2AB_6 H 0.597410 0.837266 0.448350 0.026 Uiso 1 1 calc R U . . .
C3_6 C 0.49462(10) 0.88621(12) 0.39153(6) 0.0248(3) Uani 1 1 d . . . . .
H3A_6 H 0.453503 0.828783 0.399561 0.030 Uiso 1 1 calc R U . . .
H3AB_6 H 0.484957 0.887699 0.356523 0.030 Uiso 1 1 calc R U . . .
C4_6 C 0.47355(10) 1.00469(13) 0.40880(6) 0.0248(3) Uani 1 1 d . . . . .
H4A_6 H 0.412372 1.027253 0.392206 0.030 Uiso 1 1 calc R U . . .
H4AB_6 H 0.477032 1.001644 0.443308 0.030 Uiso 1 1 calc R U . . .
C5_6 C 0.53901(10) 1.09331(12) 0.39916(5) 0.0228(3) Uani 1 1 d . . . . .
H5A_6 H 0.525629 1.169240 0.411193 0.027 Uiso 1 1 calc R U . . .
H5AB_6 H 0.532480 1.100043 0.364462 0.027 Uiso 1 1 calc R U . . .
C6_6 C 0.63433(9) 1.05938(12) 0.42317(5) 0.0203(3) Uani 1 1 d . . . . .
H6A_6 H 0.641847 1.058353 0.458046 0.024 Uiso 1 1 calc R U . . .
H6AB_6 H 0.675541 1.117569 0.415771 0.024 Uiso 1 1 calc R U . . .
C1_7 C 0.85113(9) 1.00017(12) 0.42592(5) 0.0198(3) Uani 1 1 d . . . . .
H1_7 H 0.907572 0.956593 0.428269 0.024 Uiso 1 1 calc R U . . .
C2_7 C 0.82444(10) 1.05057(12) 0.37536(5) 0.0214(3) Uani 1 1 d . . . . .
H2A_7 H 0.817453 0.987254 0.351936 0.026 Uiso 1 1 calc R U . . .
H2AB_7 H 0.766444 1.090018 0.370763 0.026 Uiso 1 1 calc R U . . .
C3_7 C 0.89362(10) 1.13575(13) 0.36643(6) 0.0265(3) Uani 1 1 d . . . . .
H3A_7 H 0.950068 1.094749 0.367778 0.032 Uiso 1 1 calc R U . . .
H3AB_7 H 0.872790 1.169194 0.334263 0.032 Uiso 1 1 calc R U . . .
C4_7 C 0.90973(10) 1.23169(13) 0.40315(6) 0.0287(3) Uani 1 1 d . . . . .
H4A_7 H 0.854381 1.276379 0.400256 0.034 Uiso 1 1 calc R U . . .
H4AB_7 H 0.955913 1.284389 0.397168 0.034 Uiso 1 1 calc R U . . .
C5_7 C 0.93960(11) 1.18237(14) 0.45327(6) 0.0324(4) Uani 1 1 d . . . . .
H5A_7 H 0.947401 1.245902 0.476634 0.039 Uiso 1 1 calc R U . . .
H5AB_7 H 0.997739 1.143821 0.456927 0.039 Uiso 1 1 calc R U . . .
C6_7 C 0.87238(10) 1.09623(13) 0.46365(5) 0.0261(3) Uani 1 1 d . . . . .
H6A_7 H 0.816891 1.137192 0.464523 0.031 Uiso 1 1 calc R U . . .
H6AB_7 H 0.896446 1.061402 0.495306 0.031 Uiso 1 1 calc R U . . .
C1_8 C 0.500000 0.3358(3) 0.750000 0.0431(6) Uani 1 2 d S T P . .
H1_8 H 0.499999 0.417489 0.750002 0.052 Uiso 1 2 calc R U P . .
C2_8 C 0.42064(13) 0.27625(18) 0.74129(6) 0.0415(4) Uani 1 1 d . . . . .
H2_8 H 0.366091 0.317206 0.735327 0.050 Uiso 1 1 calc R U . . .
C3_8 C 0.42021(12) 0.15749(17) 0.74121(6) 0.0368(4) Uani 1 1 d . . . . .
H3_8 H 0.365620 0.116621 0.735181 0.044 Uiso 1 1 calc R U . . .
C4_8 C 0.500000 0.0986(2) 0.750000 0.0356(5) Uani 1 2 d S T P . .
H4_8 H 0.499998 0.016874 0.749998 0.043 Uiso 1 2 calc R U P . .
C1_9 C 1.000000 0.6617(4) 0.750000 0.0776(11) Uani 1 2 d S T P . .
H1_9 H 1.000004 0.743371 0.749999 0.093 Uiso 1 2 calc R U P . .
C2_9 C 0.9509(2) 0.6058(4) 0.71199(11) 0.0897(10) Uani 1 1 d . . . . .
H2_9 H 0.917651 0.647950 0.685554 0.108 Uiso 1 1 calc R U . . .
C3_9 C 0.9491(2) 0.4910(4) 0.71147(15) 0.1045(13) Uani 1 1 d . . . . .
H3_9 H 0.913351 0.451247 0.685043 0.125 Uiso 1 1 calc R U . . .
C4_9 C 1.000000 0.4296(4) 0.750000 0.125(3) Uani 1 2 d S T P . .
H4_9 H 0.999998 0.347892 0.750001 0.151 Uiso 1 2 calc R U 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
B1_1 N1_1 1.4305(18) . ?
B1_1 C4_1 1.5257(19) . ?
B1_1 C1_2 1.5935(19) . ?
C2_1 C1_1 1.3926(18) . ?
C2_1 C3_1 1.4341(18) . ?
C2_1 C7_3 1.4966(18) . ?
C3_1 C4_1 1.3905(19) . ?
C3_1 C13_3 1.5029(18) . ?
C4_1 C19_3 1.4903(18) . ?
C1_1 N1_1 1.3579(17) . ?
C1_1 C1_3 1.4958(18) . ?
N1_1 Cu1_4 1.8878(11) . ?
C1_2 C2_2 1.409(2) . ?
C1_2 C6_2 1.4099(19) . ?
C2_2 C3_2 1.3942(19) . ?
C2_2 C7_2 1.5087(19) . ?
C3_2 C4_2 1.393(2) . ?
C4_2 C5_2 1.388(2) . ?
C4_2 C8_2 1.5105(19) . ?
C5_2 C6_2 1.3957(19) . ?
C6_2 C9_2 1.510(2) . ?
C1_3 C6_3 1.390(2) . ?
C1_3 C2_3 1.393(2) . ?
C2_3 C3_3 1.392(2) . ?
C3_3 C4_3 1.387(3) . ?
C5_3 C4_3 1.383(3) . ?
C5_3 C6_3 1.387(2) . ?
C7_3 C12_3 1.3953(19) . ?
C7_3 C8_3 1.3956(19) . ?
C8_3 C9_3 1.394(2) . ?
C9_3 C10_3 1.382(2) . ?
C10_3 C11_3 1.385(2) . ?
C11_3 C12_3 1.389(2) . ?
C13_3 C14_3 1.393(2) . ?
C13_3 C18_3 1.394(2) . ?
C14_3 C15_3 1.390(2) . ?
C15_3 C16_3 1.386(2) . ?
C16_3 C17_3 1.382(3) . ?
C17_3 C18_3 1.392(2) . ?
C19_3 C24_3 1.398(2) . ?
C19_3 C20_3 1.403(2) . ?
C20_3 C21_3 1.389(2) . ?
C21_3 C22_3 1.388(2) . ?
C22_3 C23_3 1.386(2) . ?
C23_3 C24_3 1.392(2) . ?
P1_4 C1_6 1.8497(14) . ?
P1_4 C1_5 1.8517(14) . ?
P1_4 C1_7 1.8599(14) . ?
P1_4 Cu1_4 2.1759(4) . ?
C1_5 C6_5 1.5322(19) . ?
C1_5 C2_5 1.5354(19) . ?
C2_5 C3_5 1.534(2) . ?
C3_5 C4_5 1.523(2) . ?
C4_5 C5_5 1.521(2) . ?
C5_5 C6_5 1.5332(19) . ?
C1_6 C6_6 1.5383(18) . ?
C1_6 C2_6 1.5390(18) . ?
C2_6 C3_6 1.528(2) . ?
C3_6 C4_6 1.529(2) . ?
C4_6 C5_6 1.520(2) . ?
C5_6 C6_6 1.5260(19) . ?
C1_7 C2_7 1.5401(19) . ?
C1_7 C6_7 1.5425(19) . ?
C2_7 C3_7 1.5286(19) . ?
C3_7 C4_7 1.521(2) . ?
C4_7 C5_7 1.527(2) . ?
C5_7 C6_7 1.528(2) . ?
C1_8 C2_8 1.382(3) . ?
C1_8 C2_8 1.382(2) 2_656 ?
C2_8 C3_8 1.381(3) . ?
C3_8 C4_8 1.384(2) . ?
C1_9 C2_9 1.346(4) . ?
C1_9 C2_9 1.346(4) 2_756 ?
C2_9 C3_9 1.336(5) . ?
C3_9 C4_9 1.398(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_1 B1_1 C4_1 117.99(12) . . ?
N1_1 B1_1 C1_2 117.88(12) . . ?
C4_1 B1_1 C1_2 124.10(12) . . ?
C1_1 C2_1 C3_1 119.79(12) . . ?
C1_1 C2_1 C7_3 118.26(12) . . ?
C3_1 C2_1 C7_3 121.92(11) . . ?
C4_1 C3_1 C2_1 120.70(12) . . ?
C4_1 C3_1 C13_3 120.43(12) . . ?
C2_1 C3_1 C13_3 118.87(12) . . ?
C3_1 C4_1 C19_3 121.78(12) . . ?
C3_1 C4_1 B1_1 117.95(12) . . ?
C19_3 C4_1 B1_1 120.19(12) . . ?
N1_1 C1_1 C2_1 123.18(12) . . ?
N1_1 C1_1 C1_3 115.88(11) . . ?
C2_1 C1_1 C1_3 120.94(11) . . ?
C1_1 N1_1 B1_1 120.21(11) . . ?
C1_1 N1_1 Cu1_4 124.33(9) . . ?
B1_1 N1_1 Cu1_4 115.45(9) . . ?
C2_2 C1_2 C6_2 118.08(12) . . ?
C2_2 C1_2 B1_1 122.45(12) . . ?
C6_2 C1_2 B1_1 119.40(12) . . ?
C3_2 C2_2 C1_2 120.45(13) . . ?
C3_2 C2_2 C7_2 119.67(13) . . ?
C1_2 C2_2 C7_2 119.85(12) . . ?
C4_2 C3_2 C2_2 121.38(13) . . ?
C5_2 C4_2 C3_2 118.18(12) . . ?
C5_2 C4_2 C8_2 120.32(13) . . ?
C3_2 C4_2 C8_2 121.50(13) . . ?
C4_2 C5_2 C6_2 121.75(13) . . ?
C5_2 C6_2 C1_2 120.13(13) . . ?
C5_2 C6_2 C9_2 119.27(13) . . ?
C1_2 C6_2 C9_2 120.59(12) . . ?
C6_3 C1_3 C2_3 118.94(13) . . ?
C6_3 C1_3 C1_1 120.70(12) . . ?
C2_3 C1_3 C1_1 120.36(12) . . ?
C3_3 C2_3 C1_3 120.47(14) . . ?
C4_3 C3_3 C2_3 119.95(15) . . ?
C4_3 C5_3 C6_3 120.27(15) . . ?
C5_3 C4_3 C3_3 119.80(14) . . ?
C5_3 C6_3 C1_3 120.55(15) . . ?
C12_3 C7_3 C8_3 118.06(13) . . ?
C12_3 C7_3 C2_1 120.48(12) . . ?
C8_3 C7_3 C2_1 121.25(12) . . ?
C9_3 C8_3 C7_3 121.10(14) . . ?
C10_3 C9_3 C8_3 119.88(14) . . ?
C9_3 C10_3 C11_3 119.70(14) . . ?
C10_3 C11_3 C12_3 120.42(14) . . ?
C11_3 C12_3 C7_3 120.73(14) . . ?
C14_3 C13_3 C18_3 118.39(13) . . ?
C14_3 C13_3 C3_1 121.24(12) . . ?
C18_3 C13_3 C3_1 120.31(13) . . ?
C15_3 C14_3 C13_3 120.82(14) . . ?
C16_3 C15_3 C14_3 120.21(15) . . ?
C17_3 C16_3 C15_3 119.51(14) . . ?
C16_3 C17_3 C18_3 120.38(15) . . ?
C17_3 C18_3 C13_3 120.68(15) . . ?
C24_3 C19_3 C20_3 117.60(13) . . ?
C24_3 C19_3 C4_1 120.94(13) . . ?
C20_3 C19_3 C4_1 121.36(12) . . ?
C21_3 C20_3 C19_3 121.07(14) . . ?
C22_3 C21_3 C20_3 120.39(14) . . ?
C23_3 C22_3 C21_3 119.42(14) . . ?
C22_3 C23_3 C24_3 120.21(14) . . ?
C23_3 C24_3 C19_3 121.30(14) . . ?
C1_6 P1_4 C1_5 105.80(6) . . ?
C1_6 P1_4 C1_7 107.51(6) . . ?
C1_5 P1_4 C1_7 107.52(6) . . ?
C1_6 P1_4 Cu1_4 107.74(4) . . ?
C1_5 P1_4 Cu1_4 110.56(4) . . ?
C1_7 P1_4 Cu1_4 117.11(5) . . ?
N1_1 Cu1_4 P1_4 171.39(4) . . ?
C6_5 C1_5 C2_5 110.55(11) . . ?
C6_5 C1_5 P1_4 115.57(9) . . ?
C2_5 C1_5 P1_4 110.94(9) . . ?
C3_5 C2_5 C1_5 111.59(12) . . ?
C4_5 C3_5 C2_5 112.32(12) . . ?
C5_5 C4_5 C3_5 110.84(12) . . ?
C4_5 C5_5 C6_5 111.33(13) . . ?
C1_5 C6_5 C5_5 110.88(12) . . ?
C6_6 C1_6 C2_6 110.36(11) . . ?
C6_6 C1_6 P1_4 110.27(9) . . ?
C2_6 C1_6 P1_4 109.06(9) . . ?
C3_6 C2_6 C1_6 112.34(12) . . ?
C2_6 C3_6 C4_6 111.89(12) . . ?
C5_6 C4_6 C3_6 110.18(12) . . ?
C4_6 C5_6 C6_6 110.96(12) . . ?
C5_6 C6_6 C1_6 111.74(11) . . ?
C2_7 C1_7 C6_7 111.21(12) . . ?
C2_7 C1_7 P1_4 115.09(10) . . ?
C6_7 C1_7 P1_4 110.16(10) . . ?
C3_7 C2_7 C1_7 111.76(12) . . ?
C4_7 C3_7 C2_7 111.07(12) . . ?
C3_7 C4_7 C5_7 110.59(13) . . ?
C4_7 C5_7 C6_7 111.73(13) . . ?
C5_7 C6_7 C1_7 111.93(13) . . ?
C2_8 C1_8 C2_8 119.8(3) . 2_656 ?
C3_8 C2_8 C1_8 120.35(19) . . ?
C2_8 C3_8 C4_8 119.42(19) . . ?
C3_8 C4_8 C3_8 120.6(3) . 2_656 ?
C2_9 C1_9 C2_9 122.2(5) . 2_756 ?
C3_9 C2_9 C1_9 119.9(4) . . ?
C2_9 C3_9 C4_9 119.7(4) . . ?
C3_9 C4_9 C3_9 118.5(5) 2_756 . ?

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
C1_1 C2_1 C3_1 C4_1 1.4(2) . . . . ?
C7_3 C2_1 C3_1 C4_1 -176.34(12) . . . . ?
C1_1 C2_1 C3_1 C13_3 -177.59(12) . . . . ?
C7_3 C2_1 C3_1 C13_3 4.69(19) . . . . ?
C2_1 C3_1 C4_1 C19_3 -174.40(12) . . . . ?
C13_3 C3_1 C4_1 C19_3 4.6(2) . . . . ?
C2_1 C3_1 C4_1 B1_1 2.39(19) . . . . ?
C13_3 C3_1 C4_1 B1_1 -178.65(12) . . . . ?
N1_1 B1_1 C4_1 C3_1 -4.78(19) . . . . ?
C1_2 B1_1 C4_1 C3_1 173.02(13) . . . . ?
N1_1 B1_1 C4_1 C19_3 172.06(12) . . . . ?
C1_2 B1_1 C4_1 C19_3 -10.1(2) . . . . ?
C3_1 C2_1 C1_1 N1_1 -3.0(2) . . . . ?
C7_3 C2_1 C1_1 N1_1 174.85(12) . . . . ?
C3_1 C2_1 C1_1 C1_3 177.22(12) . . . . ?
C7_3 C2_1 C1_1 C1_3 -4.98(19) . . . . ?
C2_1 C1_1 N1_1 B1_1 0.4(2) . . . . ?
C1_3 C1_1 N1_1 B1_1 -179.78(12) . . . . ?
C2_1 C1_1 N1_1 Cu1_4 -178.11(10) . . . . ?
C1_3 C1_1 N1_1 Cu1_4 1.73(16) . . . . ?
C4_1 B1_1 N1_1 C1_1 3.45(19) . . . . ?
C1_2 B1_1 N1_1 C1_1 -174.49(12) . . . . ?
C4_1 B1_1 N1_1 Cu1_4 -177.94(10) . . . . ?
C1_2 B1_1 N1_1 Cu1_4 4.12(16) . . . . ?
N1_1 B1_1 C1_2 C2_2 -100.82(16) . . . . ?
C4_1 B1_1 C1_2 C2_2 81.39(18) . . . . ?
N1_1 B1_1 C1_2 C6_2 82.17(16) . . . . ?
C4_1 B1_1 C1_2 C6_2 -95.62(16) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.19(19) . . . . ?
B1_1 C1_2 C2_2 C3_2 -177.24(12) . . . . ?
C6_2 C1_2 C2_2 C7_2 178.02(12) . . . . ?
B1_1 C1_2 C2_2 C7_2 0.98(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.7(2) . . . . ?
C7_2 C2_2 C3_2 C4_2 -176.53(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.5(2) . . . . ?
C2_2 C3_2 C4_2 C8_2 178.68(13) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.3(2) . . . . ?
C8_2 C4_2 C5_2 C6_2 179.61(13) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.7(2) . . . . ?
C4_2 C5_2 C6_2 C9_2 -179.82(13) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.48(19) . . . . ?
B1_1 C1_2 C6_2 C5_2 175.66(12) . . . . ?
C2_2 C1_2 C6_2 C9_2 -179.90(12) . . . . ?
B1_1 C1_2 C6_2 C9_2 -2.76(19) . . . . ?
N1_1 C1_1 C1_3 C6_3 -113.27(14) . . . . ?
C2_1 C1_1 C1_3 C6_3 66.57(17) . . . . ?
N1_1 C1_1 C1_3 C2_3 67.46(16) . . . . ?
C2_1 C1_1 C1_3 C2_3 -112.70(15) . . . . ?
C6_3 C1_3 C2_3 C3_3 -2.0(2) . . . . ?
C1_1 C1_3 C2_3 C3_3 177.30(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.5(2) . . . . ?
C6_3 C5_3 C4_3 C3_3 -0.6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -0.2(2) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.1(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 1.2(2) . . . . ?
C1_1 C1_3 C6_3 C5_3 -178.10(13) . . . . ?
C1_1 C2_1 C7_3 C12_3 -113.60(15) . . . . ?
C3_1 C2_1 C7_3 C12_3 64.16(18) . . . . ?
C1_1 C2_1 C7_3 C8_3 61.01(18) . . . . ?
C3_1 C2_1 C7_3 C8_3 -121.24(15) . . . . ?
C12_3 C7_3 C8_3 C9_3 3.3(2) . . . . ?
C2_1 C7_3 C8_3 C9_3 -171.46(13) . . . . ?
C7_3 C8_3 C9_3 C10_3 -1.0(2) . . . . ?
C8_3 C9_3 C10_3 C11_3 -1.7(2) . . . . ?
C9_3 C10_3 C11_3 C12_3 2.0(2) . . . . ?
C10_3 C11_3 C12_3 C7_3 0.4(2) . . . . ?
C8_3 C7_3 C12_3 C11_3 -3.0(2) . . . . ?
C2_1 C7_3 C12_3 C11_3 171.80(13) . . . . ?
C4_1 C3_1 C13_3 C14_3 -119.61(15) . . . . ?
C2_1 C3_1 C13_3 C14_3 59.37(18) . . . . ?
C4_1 C3_1 C13_3 C18_3 57.62(19) . . . . ?
C2_1 C3_1 C13_3 C18_3 -123.41(14) . . . . ?
C18_3 C13_3 C14_3 C15_3 -1.1(2) . . . . ?
C3_1 C13_3 C14_3 C15_3 176.15(14) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.6(2) . . . . ?
C14_3 C15_3 C16_3 C17_3 0.6(2) . . . . ?
C15_3 C16_3 C17_3 C18_3 -1.2(2) . . . . ?
C16_3 C17_3 C18_3 C13_3 0.6(2) . . . . ?
C14_3 C13_3 C18_3 C17_3 0.5(2) . . . . ?
C3_1 C13_3 C18_3 C17_3 -176.79(14) . . . . ?
C3_1 C4_1 C19_3 C24_3 -129.43(15) . . . . ?
B1_1 C4_1 C19_3 C24_3 53.84(19) . . . . ?
C3_1 C4_1 C19_3 C20_3 54.15(19) . . . . ?
B1_1 C4_1 C19_3 C20_3 -122.57(15) . . . . ?
C24_3 C19_3 C20_3 C21_3 0.3(2) . . . . ?
C4_1 C19_3 C20_3 C21_3 176.85(13) . . . . ?
C19_3 C20_3 C21_3 C22_3 -0.1(2) . . . . ?
C20_3 C21_3 C22_3 C23_3 0.0(2) . . . . ?
C21_3 C22_3 C23_3 C24_3 0.0(2) . . . . ?
C22_3 C23_3 C24_3 C19_3 0.2(2) . . . . ?
C20_3 C19_3 C24_3 C23_3 -0.4(2) . . . . ?
C4_1 C19_3 C24_3 C23_3 -176.90(13) . . . . ?
C1_6 P1_4 C1_5 C6_5 52.32(12) . . . . ?
C1_7 P1_4 C1_5 C6_5 -62.33(12) . . . . ?
Cu1_4 P1_4 C1_5 C6_5 168.71(9) . . . . ?
C1_6 P1_4 C1_5 C2_5 179.18(9) . . . . ?
C1_7 P1_4 C1_5 C2_5 64.53(11) . . . . ?
Cu1_4 P1_4 C1_5 C2_5 -64.44(10) . . . . ?
C6_5 C1_5 C2_5 C3_5 -54.27(16) . . . . ?
P1_4 C1_5 C2_5 C3_5 176.16(10) . . . . ?
C1_5 C2_5 C3_5 C4_5 53.71(17) . . . . ?
C2_5 C3_5 C4_5 C5_5 -54.18(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 55.99(17) . . . . ?
C2_5 C1_5 C6_5 C5_5 56.21(16) . . . . ?
P1_4 C1_5 C6_5 C5_5 -176.73(10) . . . . ?
C4_5 C5_5 C6_5 C1_5 -57.56(17) . . . . ?
C1_5 P1_4 C1_6 C6_6 -179.07(9) . . . . ?
C1_7 P1_4 C1_6 C6_6 -64.41(10) . . . . ?
Cu1_4 P1_4 C1_6 C6_6 62.65(9) . . . . ?
C1_5 P1_4 C1_6 C2_6 59.60(10) . . . . ?
C1_7 P1_4 C1_6 C2_6 174.26(9) . . . . ?
Cu1_4 P1_4 C1_6 C2_6 -58.68(9) . . . . ?
C6_6 C1_6 C2_6 C3_6 52.26(15) . . . . ?
P1_4 C1_6 C2_6 C3_6 173.53(10) . . . . ?
C1_6 C2_6 C3_6 C4_6 -53.92(16) . . . . ?
C2_6 C3_6 C4_6 C5_6 55.97(16) . . . . ?
C3_6 C4_6 C5_6 C6_6 -57.74(16) . . . . ?
C4_6 C5_6 C6_6 C1_6 57.77(15) . . . . ?
C2_6 C1_6 C6_6 C5_6 -54.20(15) . . . . ?
P1_4 C1_6 C6_6 C5_6 -174.75(10) . . . . ?
C1_6 P1_4 C1_7 C2_7 -31.07(12) . . . . ?
C1_5 P1_4 C1_7 C2_7 82.44(11) . . . . ?
Cu1_4 P1_4 C1_7 C2_7 -152.44(8) . . . . ?
C1_6 P1_4 C1_7 C6_7 95.62(11) . . . . ?
C1_5 P1_4 C1_7 C6_7 -150.87(10) . . . . ?
Cu1_4 P1_4 C1_7 C6_7 -25.75(11) . . . . ?
C6_7 C1_7 C2_7 C3_7 52.99(16) . . . . ?
P1_4 C1_7 C2_7 C3_7 179.14(10) . . . . ?
C1_7 C2_7 C3_7 C4_7 -56.25(16) . . . . ?
C2_7 C3_7 C4_7 C5_7 57.59(17) . . . . ?
C3_7 C4_7 C5_7 C6_7 -56.73(18) . . . . ?
C4_7 C5_7 C6_7 C1_7 54.12(18) . . . . ?
C2_7 C1_7 C6_7 C5_7 -51.87(17) . . . . ?
P1_4 C1_7 C6_7 C5_7 179.30(11) . . . . ?
C2_8 C1_8 C2_8 C3_8 -0.04(12) 2_656 . . . ?
C1_8 C2_8 C3_8 C4_8 0.1(2) . . . . ?
C2_8 C3_8 C4_8 C3_8 -0.04(12) . . . 2_656 ?
C2_9 C1_9 C2_9 C3_9 0.8(2) 2_756 . . . ?
C1_9 C2_9 C3_9 C4_9 -1.6(5) . . . . ?
C2_9 C3_9 C4_9 C3_9 0.8(2) . . . 2_756 ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.045


####################################################################### 
# 
# 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_[2-Cu]2
_database_code_depnum_ccdc_archive 'CCDC 2264808'
loop_
_audit_author_name
_audit_author_address
'Anna Lamprecht'
;University of Wurzburg
Germany
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.3q (K.Radacki, 2005-22)'
_audit_creation_date             2023-02-06
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C74 H62 B2 Cu2 N2, C6 H6'
_chemical_formula_sum            'C80 H68 B2 Cu2 N2'
_chemical_formula_weight         1206.06
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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


_cell_length_a                   23.4246(2)
_cell_length_b                   11.86240(10)
_cell_length_c                   24.9377(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.9850(10)
_cell_angle_gamma                90
_cell_volume                     6119.22(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    112677
_cell_measurement_theta_min      3.5290
_cell_measurement_theta_max      75.2560

_exptl_crystal_description       block
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystals were grown from saturated solution. For data collection the crystal 
 was immersed in a film of perfluoropolyether oil, mounted on a polyimide 
 loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1203
2 1 0 0.0611
1 0 0 0.1085
2 -2 -2 0.0744
-1 1 1 0.0853
1 0 -1 0.1021
-1 0 1 0.0656
1 0 -2 0.1248
-1 0 2 0.0397
0 0 -1 0.1048
0 0 1 0.0590
2 1 -2 0.0700
-2 -1 1 0.0512
-1 2 2 0.0525
0 -1 -1 0.0662

_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.868
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     19.00  46.00   0.50    0.05    --    6.00  63.00  66.09   54
  2  ω     32.00  60.00   0.50    0.05    --   18.00  58.00 100.73   56
  3  ω     32.00  60.00   0.50    0.05    --   18.00  59.00 138.49   56
  4  ω     46.00  76.00   0.50    0.05    --   30.00  52.00 -34.38   60
  5  ω     28.00  54.00   0.50    0.05    --   14.00  61.00 -52.68   52
  6  ω     33.00  60.00   0.50    0.05    --   18.00  54.00-103.49   54
  7  ω     54.00  84.00   0.50    0.05    --   38.00  52.00-160.24   60
  8  ω     32.00  60.00   0.50    0.05    --   18.00  58.00-171.61   56
  9  ω     58.00  89.00   0.50    0.05    --   42.00  50.00  50.51   62
 10  ω     54.00  85.00   0.50    0.05    --   38.00  50.00 130.19   62
 11  ω     54.00 129.00   0.50    0.05    --   80.41  15.00-120.00  150
 12  ω     97.00 127.00   0.50    0.05    --   83.50  61.00 -73.93   60
 13  ω     54.00 129.00   0.50    0.05    --   80.41  15.00-150.00  150
 14  ω     54.00 129.00   0.50    0.05    --   80.41  15.00   0.00  150
 15  ω     99.00 130.00   0.50    0.05    --   83.50  52.00  22.25   62
 16  ω     54.00 129.00   0.50    0.05    --   80.41  15.00  60.00  150
 17  ω     54.00 129.00   0.50    0.05    --   80.41  15.00 150.00  150
 18  ω     69.00 132.00   0.50    0.05    --   83.50  17.00 109.59  126
 19  ω     44.00  70.00   0.50    0.05    --   83.50 -72.00 127.40   52
 20  ω     37.00 102.00   0.50    0.05    --   83.50-129.00 147.98  130
 21  ω     37.00 102.00   0.50    0.05    --   83.50-129.00 134.41  130
 22  ω     39.00 106.00   0.50    0.05    --   83.50-136.00  57.64  134
 23  ω     20.00  87.00   0.50    0.05    --   61.21-126.00 -30.00  134
 24  ω     37.00 102.00   0.50    0.05    --   83.50-129.00 -93.59  130
 25  ω     40.00 109.00   0.50    0.05    --   83.50-140.00-152.44  138
 26  ω     35.00  97.00   0.50    0.05    --   80.41-112.00-120.00  124
 27  ω     35.00  97.00   0.50    0.05    --   80.41-112.00 -90.00  124
 28  ω     35.00  97.00   0.50    0.05    --   80.41-112.00 -60.00  124
 29  ω     35.00  97.00   0.50    0.05    --   80.41-112.00   0.00  124
 30  ω     35.00  97.00   0.50    0.05    --   80.41-112.00  30.00  124
 31  ω     35.00  97.00   0.50    0.05    --   80.41-112.00 150.00  124
 32  ω     35.00  97.00   0.50    0.05    --   80.41-112.00  90.00  124
 33  ω     35.00  97.00   0.50    0.05    --   80.41-112.00  60.00  124
 34  ω     42.00  91.00   0.50    0.05    --   83.50 -98.00  99.21   98
 35  ω     40.00  95.00   0.50    0.05    --   83.50-104.00  36.45  110
 36  ω     40.00  86.00   0.50    0.05    --   80.41 -95.00  60.00   92
 37  ω     35.00  97.00   0.50    0.05    --   80.41-112.00 -30.00  124
 38  ω     40.00  86.00   0.50    0.05    --   80.41 -95.00 -60.00   92
 39  ω     40.00  86.00   0.50    0.05    --   80.41 -95.00 -90.00   92
 40  ω     40.00  86.00   0.50    0.05    --   80.41 -95.00-150.00   92
 41  ω     35.00  97.00   0.50    0.05    --   80.41-112.00-180.00  124
 42  ω     38.00  95.00   0.50    0.05    --   83.50-110.00-151.01  114
 43  ω     45.00  80.00   0.50    0.05    --   82.00 -85.00 -47.83   70
 44  ω     46.00  77.00   0.50    0.05    --   83.50 -77.00 116.82   62
 45  ω     21.00  67.00   0.50    0.05    --   61.21 -95.00 120.00   92
 46  ω     40.00  86.00   0.50    0.05    --   80.41 -95.00 150.00   92
 47  ω    -86.00 -38.00   0.50    0.05    --  -79.50  98.00 169.68   96
 48  ω    -39.00 -13.00   0.50    0.05    --  -14.00 125.00  67.99   52
 49  ω   -108.00 -35.00   0.50    0.05    --  -79.50 139.00 127.31  146
 50  ω    -96.00 -34.00   0.50    0.05    --  -79.50 111.00  49.89  124
 51  ω    -90.00 -36.00   0.50    0.05    --  -79.50 103.00 -47.72  108
 52  ω   -106.00 -35.00   0.50    0.05    --  -79.50 136.00 -87.56  142
 53  ω    -97.00 -33.00   0.50    0.05    --  -79.50 114.00-124.73  128
 54  ω   -124.00 -56.00   0.50    0.05    --  -76.35 -15.00-120.00  136
 55  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -63.00 -49.53   60
 56  ω   -122.00 -94.00   0.50    0.05    --  -79.50 -64.00 -30.82   56
 57  ω   -121.00 -91.00   0.50    0.05    --  -78.00 -62.00-118.74   60
 58  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -62.00 -23.35   60
 59  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -62.00  15.74   60
 60  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -62.00  36.12   60
 61  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -62.00 114.65   60
 62  ω   -122.00 -94.00   0.50    0.05    --  -79.50 -64.00 155.97   56
 63  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -61.00 129.18   60
 64  ω   -122.00 -91.00   0.50    0.05    --  -78.00 -61.00  88.40   62
 65  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -61.00  56.27   60
 66  ω   -118.00 -88.00   0.50    0.05    --  -74.00 -61.00  14.45   60
 67  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -60.00 -40.15   60
 68  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -61.00 -10.74   60
 69  ω   -124.00 -93.00   0.50    0.05    --  -79.50 -59.00   2.62   62
 70  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -60.00  82.81   60
 71  ω   -118.00 -88.00   0.50    0.05    --  -74.00 -59.00 154.43   60
 72  ω   -118.00 -88.00   0.50    0.05    --  -74.00 -59.00  73.89   60
 73  ω   -119.00 -88.00   0.50    0.05    --  -74.00 -58.00 112.06   62
 74  ω   -123.00 -93.00   0.50    0.05    --  -79.50 -60.00 -99.41   60
 75  ω   -119.00 -88.00   0.50    0.05    --  -74.00 -57.00 -97.48   62
 76  ω   -122.00 -91.00   0.50    0.05    --  -78.00 -61.00-108.70   62
 77  ω   -122.00 -92.00   0.50    0.05    --  -78.00 -59.00-139.90   60
 78  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -58.00-148.50   60
 79  ω   -119.00 -88.00   0.50    0.05    --  -74.00 -57.00-159.94   62
 80  ω   -122.00 -91.00   0.50    0.05    --  -78.00 -61.00-156.91   62
 81  ω   -123.00 -92.00   0.50    0.05    --  -78.00 -57.00 -72.86   62
 82  ω   -119.00 -89.00   0.50    0.05    --  -74.00 -56.00 -53.55   60
 83  ω   -125.00 -95.00   0.50    0.05    --  -79.50 -54.00-140.87   60
 84  ω   -120.00 -89.00   0.50    0.05    --  -74.00 -54.00 -47.96   62
 85  ω   -124.00 -94.00   0.50    0.05    --  -79.50 -57.00  65.34   60
 86  ω   -119.00 -89.00   0.50    0.05    --  -74.00 -56.00  95.65   60
 87  ω   -119.00 -89.00   0.50    0.05    --  -74.00 -55.00 125.62   60
 88  ω   -125.00 -94.00   0.50    0.05    --  -79.50 -53.00 160.02   62
 89  ω   -126.00 -95.00   0.50    0.05    --  -79.50 -51.00 163.53   62
 90  ω   -124.00 -93.00   0.50    0.05    --  -78.00 -52.00  84.81   62
 91  ω   -109.00 -78.00   0.50    0.05    --  -62.00 -50.00 127.94   62
 92  ω   -104.00 -74.00   0.50    0.05    --  -58.00 -51.00 166.71   60
 93  ω   -126.00 -96.00   0.50    0.05    --  -79.50 -49.00  34.09   60
 94  ω   -100.00 -69.00   0.50    0.05    --  -54.00 -52.00 -18.97   62
 95  ω   -108.00 -78.00   0.50    0.05    --  -62.00 -51.00 -35.61   60
 96  ω   -104.00 -74.00   0.50    0.05    --  -58.00 -51.00 -93.64   60
 97  ω   -128.00 -94.00   0.50    0.05    --  -79.50 -41.00 -44.83   68
 98  ω   -105.00 -74.00   0.50    0.05    --  -58.00 -48.00-117.76   62
 99  ω    -95.00 -60.00   0.50    0.05    --  -46.00 -38.00-178.08   70
 100  ω   -129.00 -92.00   0.50    0.05    --  -79.50 -33.00-143.39   74
 101  ω    -73.00 -42.00   0.50    0.05    --  -26.00 -47.00 -28.48   62
 102  ω   -128.00 -94.00   0.50    0.05    --  -79.50 -42.00  96.02   68
 103  ω   -127.00 -95.00   0.50    0.05    --  -79.50 -48.00 173.12   64
 104  ω   -123.00 -84.00   0.50    0.05    --  -79.50-139.00  35.25   78
 105  ω   -124.00 -86.00   0.50    0.05    --  -79.50-135.00 155.55   76
 106  ω   -124.00 -86.00   0.50    0.05    --  -79.50-135.00 -55.54   76
 107  ω   -126.00 -93.00   0.50    0.05    --  -79.50-120.00 -90.00   66
 108  ω   -126.00 -90.00   0.50    0.05    --  -79.50-126.00-171.98   72
 109  ω   -124.00 -84.00   0.50    0.05    --  -79.50-138.00-132.83   80
 110  ω   -125.00 -87.00   0.50    0.05    --  -79.50-132.00 -94.97   76
 111  ω   -125.00 -98.00   0.50    0.05    --  -79.50-111.00 -63.25   54
 112  ω   -126.00 -94.00   0.50    0.05    --  -79.50-118.00 -24.97   64
 113  ω   -126.00 -94.00   0.50    0.05    --  -79.50-119.00  30.64   64
 114  ω   -126.00 -94.00   0.50    0.05    --  -79.50-119.00  96.84   64
 115  ω   -126.00 -90.00   0.50    0.05    --  -79.50-126.00 122.36   72
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0298388000
_diffrn_orient_matrix_UB_12      0.1079686000
_diffrn_orient_matrix_UB_13      0.0106896000
_diffrn_orient_matrix_UB_21      0.0027256000
_diffrn_orient_matrix_UB_22      -0.0527038000
_diffrn_orient_matrix_UB_23      0.0576162000
_diffrn_orient_matrix_UB_31      0.0681385000
_diffrn_orient_matrix_UB_32      0.0494294000
_diffrn_orient_matrix_UB_33      0.0381954000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            248538
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.554
_diffrn_reflns_theta_max         75.712
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12578
_reflns_number_gt                11084
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Some reflections were removed from refinement as outliers.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0536P)²+3.7711P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12578
_refine_ls_number_parameters     781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.052
_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_
_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_1 Cu 0.76698(2) 0.71766(2) 0.55119(2) 0.02311(7) Uani 1 1 d . . . . .
C1_1 C 0.94427(8) 0.73134(14) 0.53823(8) 0.0221(3) Uani 1 1 d . . . . .
N1_1 N 0.85377(7) 0.69932(12) 0.56529(6) 0.0212(3) Uani 1 1 d . . . . .
B3_1 B 0.87322(9) 0.73666(16) 0.52186(9) 0.0214(4) Uani 1 1 d . . . . .
C4_1 C 0.89965(8) 0.66250(14) 0.62073(7) 0.0214(3) Uani 1 1 d . . . . .
C3_1 C 0.96551(8) 0.66550(14) 0.63902(8) 0.0221(3) Uani 1 1 d . . . . .
C2_1 C 0.98803(8) 0.70051(14) 0.59725(8) 0.0221(3) Uani 1 1 d . . . . .
Cu1_3 Cu 0.72393(2) 0.74130(2) 0.42975(2) 0.02274(7) Uani 1 1 d . . . . .
C2_3 C 0.50301(8) 0.72564(14) 0.38329(8) 0.0204(3) Uani 1 1 d . . . . .
C3_3 C 0.52369(8) 0.70355(14) 0.33861(7) 0.0212(3) Uani 1 1 d . . . . .
C4_3 C 0.58913(8) 0.70108(14) 0.35542(7) 0.0205(3) Uani 1 1 d . . . . .
C1_3 C 0.54773(8) 0.74163(14) 0.44388(8) 0.0210(3) Uani 1 1 d . . . . .
N1_3 N 0.63663(7) 0.72226(12) 0.41343(6) 0.0206(3) Uani 1 1 d . . . . .
B1_3 B 0.61858(9) 0.74410(16) 0.45990(9) 0.0202(4) Uani 1 1 d . . . . .
C1_2 C 0.82114(8) 0.79066(14) 0.45905(8) 0.0206(3) Uani 1 1 d . . . . .
C2_2 C 0.80294(8) 0.90641(15) 0.45792(8) 0.0224(3) Uani 1 1 d . . . . .
C3_2 C 0.76609(8) 0.96133(15) 0.40319(8) 0.0235(3) Uani 1 1 d . . . . .
H3_2 H 0.754275 1.037778 0.403703 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.74583(8) 0.90727(15) 0.34722(8) 0.0236(3) Uani 1 1 d . . . . .
C5_2 C 0.76306(8) 0.79546(15) 0.34751(8) 0.0241(3) Uani 1 1 d . . . . .
H5_2 H 0.749230 0.757340 0.309942 0.029 Uiso 1 1 calc R U . . .
C6_2 C 0.80065(8) 0.73664(15) 0.40223(8) 0.0221(3) Uani 1 1 d . . . . .
C7_2 C 0.82462(9) 0.62038(16) 0.39842(8) 0.0279(4) Uani 1 1 d . . . . .
H7A_2 H 0.859998 0.626620 0.388052 0.042 Uiso 1 1 calc R U . . .
H7B_2 H 0.789193 0.576665 0.367046 0.042 Uiso 1 1 calc R U . . .
H7C_2 H 0.840228 0.582341 0.437696 0.042 Uiso 1 1 calc R U . . .
C8_2 C 0.82936(9) 0.97221(15) 0.51641(8) 0.0269(4) Uani 1 1 d . . . . .
H8A_2 H 0.806888 1.044742 0.509080 0.040 Uiso 1 1 calc R U . . .
H8B_2 H 0.875703 0.985329 0.531589 0.040 Uiso 1 1 calc R U . . .
H8C_2 H 0.822660 0.929344 0.546591 0.040 Uiso 1 1 calc R U . . .
C9_2 C 0.70656(9) 0.96981(17) 0.28874(8) 0.0299(4) Uani 1 1 d . . . . .
H9A_2 H 0.708940 0.930120 0.255387 0.045 Uiso 1 1 calc R U . . .
H9B_2 H 0.723736 1.046300 0.292131 0.045 Uiso 1 1 calc R U . . .
H9C_2 H 0.661417 0.973750 0.280631 0.045 Uiso 1 1 calc R U . . .
C1_4 C 0.67240(8) 0.77721(14) 0.52722(7) 0.0199(3) Uani 1 1 d . . . . .
C2_4 C 0.69036(8) 0.70360(14) 0.57755(8) 0.0211(3) Uani 1 1 d . . . . .
C3_4 C 0.73007(9) 0.74299(16) 0.63722(8) 0.0249(4) Uani 1 1 d . . . . .
H3_4 H 0.742479 0.692205 0.670283 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.75143(8) 0.85380(16) 0.64883(8) 0.0242(4) Uani 1 1 d . . . . .
C5_4 C 0.73270(8) 0.92715(15) 0.59936(8) 0.0240(3) Uani 1 1 d . . . . .
H5_4 H 0.746943 1.003251 0.606688 0.029 Uiso 1 1 calc R U . . .
C6_4 C 0.69400(8) 0.89216(15) 0.53999(8) 0.0222(3) Uani 1 1 d . . . . .
C7_4 C 0.66983(9) 0.97709(15) 0.48910(8) 0.0268(4) Uani 1 1 d . . . . .
H7A_4 H 0.691582 1.049428 0.504568 0.040 Uiso 1 1 calc R U . . .
H7B_4 H 0.623073 0.986839 0.472797 0.040 Uiso 1 1 calc R U . . .
H7C_4 H 0.679120 0.950206 0.456841 0.040 Uiso 1 1 calc R U . . .
C8_4 C 0.79312(9) 0.89608(18) 0.71268(8) 0.0325(4) Uani 1 1 d . . . . .
H8A_4 H 0.778012 0.970714 0.717295 0.049 Uiso 1 1 calc R U . . .
H8B_4 H 0.838117 0.901322 0.720486 0.049 Uiso 1 1 calc R U . . .
H8C_4 H 0.790264 0.843640 0.741699 0.049 Uiso 1 1 calc R U . . .
C9_4 C 0.66201(9) 0.58697(15) 0.56960(8) 0.0273(4) Uani 1 1 d . . . . .
H9A_4 H 0.627370 0.587194 0.581137 0.041 Uiso 1 1 calc R U . . .
H9B_4 H 0.695818 0.533873 0.595454 0.041 Uiso 1 1 calc R U . . .
H9C_4 H 0.644409 0.563996 0.527030 0.041 Uiso 1 1 calc R U . . .
C1_5 C 0.52409(8) 0.74940(15) 0.49004(7) 0.0214(3) Uani 1 1 d . . . . .
C2_5 C 0.53217(9) 0.84555(16) 0.52511(8) 0.0276(4) Uani 1 1 d . . . . .
H2_5 H 0.554083 0.909241 0.520531 0.033 Uiso 1 1 calc R U . . .
C3_5 C 0.50824(10) 0.84874(18) 0.56694(9) 0.0343(4) Uani 1 1 d . . . . .
H3_5 H 0.512988 0.915397 0.589775 0.041 Uiso 1 1 calc R U . . .
C4_5 C 0.47759(10) 0.75548(19) 0.57545(9) 0.0339(4) Uani 1 1 d . . . . .
H4_5 H 0.461639 0.757872 0.604123 0.041 Uiso 1 1 calc R U . . .
C5_5 C 0.47053(9) 0.65904(17) 0.54172(9) 0.0310(4) Uani 1 1 d . . . . .
H5_5 H 0.450445 0.594211 0.547786 0.037 Uiso 1 1 calc R U . . .
C6_5 C 0.49282(9) 0.65689(16) 0.49892(8) 0.0259(4) Uani 1 1 d . . . . .
H6_5 H 0.486597 0.590889 0.475230 0.031 Uiso 1 1 calc R U . . .
C1_6 C 0.43246(8) 0.73606(15) 0.36418(7) 0.0218(3) Uani 1 1 d . . . . .
C2_6 C 0.40841(9) 0.84039(16) 0.36985(8) 0.0274(4) Uani 1 1 d . . . . .
H2_6 H 0.436957 0.902826 0.385351 0.033 Uiso 1 1 calc R U . . .
C3_6 C 0.34340(10) 0.85436(17) 0.35316(9) 0.0327(4) Uani 1 1 d . . . . .
H3_6 H 0.327743 0.926229 0.356921 0.039 Uiso 1 1 calc R U . . .
C4_6 C 0.30162(9) 0.76475(19) 0.33125(9) 0.0329(4) Uani 1 1 d . . . . .
H4_6 H 0.257084 0.774308 0.319746 0.039 Uiso 1 1 calc R U . . .
C5_6 C 0.32501(9) 0.66021(18) 0.32608(9) 0.0321(4) Uani 1 1 d . . . . .
H5_6 H 0.296330 0.597799 0.311434 0.039 Uiso 1 1 calc R U . . .
C6_6 C 0.38951(9) 0.64565(16) 0.34195(8) 0.0266(4) Uani 1 1 d . . . . .
H6_6 H 0.404712 0.573664 0.337705 0.032 Uiso 1 1 calc R U . . .
C1_7 C 0.47473(8) 0.68330(15) 0.27373(7) 0.0222(3) Uani 1 1 d . . . . .
C2_7 C 0.43136(9) 0.76737(16) 0.24002(8) 0.0254(4) Uani 1 1 d . . . . .
H2_7 H 0.432450 0.837954 0.258475 0.031 Uiso 1 1 calc R U . . .
C3_7 C 0.38636(9) 0.74951(17) 0.17959(8) 0.0295(4) Uani 1 1 d . . . . .
H3_7 H 0.356622 0.807427 0.157336 0.035 Uiso 1 1 calc R U . . .
C4_7 C 0.38472(9) 0.64756(17) 0.15171(8) 0.0311(4) Uani 1 1 d . . . . .
H4_7 H 0.354325 0.635949 0.110292 0.037 Uiso 1 1 calc R U . . .
C5_7 C 0.42747(10) 0.56294(17) 0.18439(8) 0.0313(4) Uani 1 1 d . . . . .
H5_7 H 0.426635 0.493103 0.165385 0.038 Uiso 1 1 calc R U . . .
C6_7 C 0.47191(9) 0.58001(16) 0.24536(8) 0.0263(4) Uani 1 1 d . . . . .
H6_7 H 0.500538 0.520915 0.267833 0.032 Uiso 1 1 calc R U . . .
C1_8 C 0.61018(8) 0.67593(15) 0.30856(7) 0.0211(3) Uani 1 1 d . . . . .
C2_8 C 0.64128(8) 0.57439(15) 0.31060(8) 0.0249(4) Uani 1 1 d . . . . .
H2_8 H 0.651943 0.523940 0.343536 0.030 Uiso 1 1 calc R U . . .
C3_8 C 0.65675(9) 0.54655(17) 0.26486(8) 0.0294(4) Uani 1 1 d . . . . .
H3_8 H 0.677151 0.476651 0.266140 0.035 Uiso 1 1 calc R U . . .
C4_8 C 0.64236(9) 0.62101(17) 0.21730(8) 0.0309(4) Uani 1 1 d . . . . .
H4_8 H 0.652727 0.601852 0.185891 0.037 Uiso 1 1 calc R U . . .
C5_8 C 0.61289(9) 0.72330(17) 0.21550(8) 0.0298(4) Uani 1 1 d . . . . .
H5_8 H 0.603974 0.774963 0.183423 0.036 Uiso 1 1 calc R U . . .
C6_8 C 0.59643(9) 0.75006(15) 0.26070(8) 0.0249(4) Uani 1 1 d . . . . .
H6_8 H 0.575568 0.819658 0.258969 0.030 Uiso 1 1 calc R U . . .
C1_9 C 0.87567(8) 0.61415(15) 0.66189(8) 0.0225(3) Uani 1 1 d . . . . .
C2_9 C 0.83866(9) 0.51608(16) 0.64360(9) 0.0278(4) Uani 1 1 d . . . . .
H2_9 H 0.826467 0.485342 0.604536 0.033 Uiso 1 1 calc R U . . .
C3_9 C 0.81950(10) 0.46305(18) 0.68218(10) 0.0352(4) Uani 1 1 d . . . . .
H3_9 H 0.795292 0.395074 0.669872 0.042 Uiso 1 1 calc R U . . .
C4_9 C 0.83554(10) 0.5089(2) 0.73844(10) 0.0395(5) Uani 1 1 d . . . . .
H4_9 H 0.822766 0.472103 0.764944 0.047 Uiso 1 1 calc R U . . .
C5_9 C 0.87027(9) 0.6085(2) 0.75607(9) 0.0378(5) Uani 1 1 d . . . . .
H5_9 H 0.880053 0.641247 0.794191 0.045 Uiso 1 1 calc R U . . .
C6_9 C 0.89089(9) 0.66090(17) 0.71848(8) 0.0288(4) Uani 1 1 d . . . . .
H6_9 H 0.915358 0.728549 0.731192 0.035 Uiso 1 1 calc R U . . .
C1_10 C 1.01250(8) 0.63496(15) 0.70322(8) 0.0226(3) Uani 1 1 d . . . . .
C2_10 C 1.05360(9) 0.71721(15) 0.74226(8) 0.0254(4) Uani 1 1 d . . . . .
H2_10 H 1.053157 0.791135 0.727416 0.030 Uiso 1 1 calc R U . . .
C3_10 C 1.09503(9) 0.69201(17) 0.80245(8) 0.0282(4) Uani 1 1 d . . . . .
H3_10 H 1.122747 0.748811 0.828542 0.034 Uiso 1 1 calc R U . . .
C4_10 C 1.09642(9) 0.58465(17) 0.82498(8) 0.0305(4) Uani 1 1 d . . . . .
H4_10 H 1.124721 0.568029 0.866396 0.037 Uiso 1 1 calc R U . . .
C5_10 C 1.05629(9) 0.50173(16) 0.78672(9) 0.0303(4) Uani 1 1 d . . . . .
H5_10 H 1.056998 0.427988 0.801874 0.036 Uiso 1 1 calc R U . . .
C6_10 C 1.01490(9) 0.52654(16) 0.72601(8) 0.0263(4) Uani 1 1 d . . . . .
H6_10 H 0.988013 0.469048 0.699817 0.032 Uiso 1 1 calc R U . . .
C1_11 C 1.05912(8) 0.70878(15) 0.61869(8) 0.0231(3) Uani 1 1 d . . . . .
C2_11 C 1.10202(9) 0.61969(16) 0.64616(8) 0.0262(4) Uani 1 1 d . . . . .
H2_11 H 1.086076 0.548473 0.650467 0.031 Uiso 1 1 calc R U . . .
C3_11 C 1.16792(9) 0.63474(17) 0.66721(8) 0.0308(4) Uani 1 1 d . . . . .
H3_11 H 1.196766 0.573981 0.686510 0.037 Uiso 1 1 calc R U . . .
C4_11 C 1.19211(9) 0.73737(18) 0.66039(9) 0.0329(4) Uani 1 1 d . . . . .
H4_11 H 1.237220 0.746967 0.674775 0.040 Uiso 1 1 calc R U . . .
C5_11 C 1.15004(9) 0.82534(18) 0.63253(9) 0.0324(4) Uani 1 1 d . . . . .
H5_11 H 1.166141 0.895700 0.627268 0.039 Uiso 1 1 calc R U . . .
C6_11 C 1.08435(9) 0.81145(16) 0.61217(8) 0.0272(4) Uani 1 1 d . . . . .
H6_11 H 1.055925 0.872974 0.593421 0.033 Uiso 1 1 calc R U . . .
C1_12 C 0.96684(8) 0.75114(15) 0.49193(8) 0.0230(3) Uani 1 1 d . . . . .
C2_12 C 0.99729(9) 0.66404(16) 0.47728(8) 0.0281(4) Uani 1 1 d . . . . .
H2_12 H 1.006041 0.594957 0.498983 0.034 Uiso 1 1 calc R U . . .
C3_12 C 1.01508(9) 0.67625(19) 0.43160(9) 0.0332(4) Uani 1 1 d . . . . .
H3_12 H 1.034760 0.615342 0.421697 0.040 Uiso 1 1 calc R U . . .
C6_12 C 0.95593(9) 0.85268(16) 0.46024(8) 0.0279(4) Uani 1 1 d . . . . .
H6_12 H 0.935311 0.913273 0.469253 0.033 Uiso 1 1 calc R U . . .
C5_12 C 0.97514(10) 0.86567(18) 0.41542(9) 0.0342(4) Uani 1 1 d . . . . .
H5_12 H 0.968343 0.935747 0.394862 0.041 Uiso 1 1 calc R U . . .
C4_12 C 1.00394(10) 0.77792(19) 0.40053(9) 0.0363(5) Uani 1 1 d . . . . .
H4_12 H 1.016010 0.787001 0.369344 0.044 Uiso 1 1 calc R U . . .
C1_13 C 0.75118(11) 0.4198(2) 0.45992(10) 0.0452(5) Uani 1 1 d . . . . .
H1_13 H 0.746675 0.474882 0.430533 0.054 Uiso 1 1 calc R U . . .
C2_13 C 0.80753(10) 0.3575(2) 0.48845(9) 0.0400(5) Uani 1 1 d . . . . .
H2_13 H 0.841307 0.368354 0.478035 0.048 Uiso 1 1 calc R U . . .
C3_13 C 0.81436(10) 0.27947(17) 0.53222(10) 0.0360(4) Uani 1 1 d . . . . .
H3_13 H 0.853261 0.237440 0.552556 0.043 Uiso 1 1 calc R U . . .
C4_13 C 0.76446(10) 0.26249(17) 0.54644(9) 0.0350(4) Uani 1 1 d . . . . .
H4_13 H 0.769400 0.208693 0.576537 0.042 Uiso 1 1 calc R U . . .
C5_13 C 0.70781(10) 0.32283(18) 0.51738(9) 0.0343(4) Uani 1 1 d . . . . .
H5_13 H 0.673492 0.310327 0.526864 0.041 Uiso 1 1 calc R U . . .
C6_13 C 0.70153(10) 0.4023(2) 0.47395(10) 0.0403(5) Uani 1 1 d . . . . .
H6_13 H 0.662782 0.444842 0.453828 0.048 Uiso 1 1 calc R U . . .


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_1 N1_1 1.9060(14) . ?
Cu1_1 C1_4 2.1265(16) . ?
Cu1_1 C2_4 2.1883(16) . ?
Cu1_1 Cu1_3 2.7204(4) . ?
C1_1 C2_1 1.391(2) . ?
C1_1 C1_12 1.497(2) . ?
C1_1 B3_1 1.518(3) . ?
N1_1 C4_1 1.365(2) . ?
N1_1 B3_1 1.428(2) . ?
B3_1 C1_2 1.599(2) . ?
C4_1 C3_1 1.389(2) . ?
C4_1 C1_9 1.496(2) . ?
C3_1 C2_1 1.432(2) . ?
C3_1 C1_10 1.501(2) . ?
C2_1 C1_11 1.494(2) . ?
Cu1_3 N1_3 1.9020(14) . ?
Cu1_3 C1_2 2.1215(16) . ?
Cu1_3 C6_2 2.2048(17) . ?
C2_3 C1_3 1.390(2) . ?
C2_3 C3_3 1.432(2) . ?
C2_3 C1_6 1.495(2) . ?
C3_3 C4_3 1.387(2) . ?
C3_3 C1_7 1.500(2) . ?
C4_3 N1_3 1.372(2) . ?
C4_3 C1_8 1.496(2) . ?
C1_3 C1_5 1.496(2) . ?
C1_3 B1_3 1.514(3) . ?
N1_3 B1_3 1.431(2) . ?
B1_3 C1_4 1.605(2) . ?
C1_2 C6_2 1.418(2) . ?
C1_2 C2_2 1.434(2) . ?
C2_2 C3_2 1.388(2) . ?
C2_2 C8_2 1.507(2) . ?
C3_2 C4_2 1.401(2) . ?
C4_2 C5_2 1.385(3) . ?
C4_2 C9_2 1.505(2) . ?
C5_2 C6_2 1.413(2) . ?
C6_2 C7_2 1.509(2) . ?
C1_4 C2_4 1.421(2) . ?
C1_4 C6_4 1.437(2) . ?
C2_4 C3_4 1.414(2) . ?
C2_4 C9_4 1.507(2) . ?
C3_4 C4_4 1.388(3) . ?
C4_4 C5_4 1.401(3) . ?
C4_4 C8_4 1.511(2) . ?
C5_4 C6_4 1.388(2) . ?
C6_4 C7_4 1.507(2) . ?
C1_5 C6_5 1.394(2) . ?
C1_5 C2_5 1.395(2) . ?
C2_5 C3_5 1.397(3) . ?
C3_5 C4_5 1.388(3) . ?
C4_5 C5_5 1.383(3) . ?
C5_5 C6_5 1.391(2) . ?
C1_6 C2_6 1.394(2) . ?
C1_6 C6_6 1.395(2) . ?
C2_6 C3_6 1.387(3) . ?
C3_6 C4_6 1.373(3) . ?
C4_6 C5_6 1.386(3) . ?
C5_6 C6_6 1.381(3) . ?
C1_7 C2_7 1.390(3) . ?
C1_7 C6_7 1.401(2) . ?
C2_7 C3_7 1.391(3) . ?
C3_7 C4_7 1.386(3) . ?
C4_7 C5_7 1.382(3) . ?
C5_7 C6_7 1.397(2) . ?
C1_8 C6_8 1.393(2) . ?
C1_8 C2_8 1.396(2) . ?
C2_8 C3_8 1.389(2) . ?
C3_8 C4_8 1.388(3) . ?
C4_8 C5_8 1.386(3) . ?
C5_8 C6_8 1.388(2) . ?
C1_9 C2_9 1.394(3) . ?
C1_9 C6_9 1.398(2) . ?
C2_9 C3_9 1.388(3) . ?
C3_9 C4_9 1.382(3) . ?
C4_9 C5_9 1.384(3) . ?
C5_9 C6_9 1.387(3) . ?
C1_10 C2_10 1.395(2) . ?
C1_10 C6_10 1.396(2) . ?
C2_10 C3_10 1.385(2) . ?
C3_10 C4_10 1.386(3) . ?
C4_10 C5_10 1.386(3) . ?
C5_10 C6_10 1.393(3) . ?
C1_11 C6_11 1.396(3) . ?
C1_11 C2_11 1.396(2) . ?
C2_11 C3_11 1.389(3) . ?
C3_11 C4_11 1.387(3) . ?
C4_11 C5_11 1.378(3) . ?
C5_11 C6_11 1.386(3) . ?
C1_12 C6_12 1.397(3) . ?
C1_12 C2_12 1.398(3) . ?
C2_12 C3_12 1.392(3) . ?
C3_12 C4_12 1.390(3) . ?
C6_12 C5_12 1.396(3) . ?
C5_12 C4_12 1.383(3) . ?
C1_13 C6_13 1.378(3) . ?
C1_13 C2_13 1.383(3) . ?
C2_13 C3_13 1.382(3) . ?
C3_13 C4_13 1.386(3) . ?
C4_13 C5_13 1.377(3) . ?
C5_13 C6_13 1.391(3) . ?

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_1 Cu1_1 C1_4 165.96(6) . . ?
N1_1 Cu1_1 C2_4 152.88(6) . . ?
C1_4 Cu1_1 C2_4 38.42(6) . . ?
N1_1 Cu1_1 Cu1_3 91.33(4) . . ?
C1_4 Cu1_1 Cu1_3 81.94(4) . . ?
C2_4 Cu1_1 Cu1_3 114.48(5) . . ?
C2_1 C1_1 C1_12 120.39(15) . . ?
C2_1 C1_1 B3_1 117.79(15) . . ?
C1_12 C1_1 B3_1 121.71(15) . . ?
C4_1 N1_1 B3_1 119.18(14) . . ?
C4_1 N1_1 Cu1_1 119.22(11) . . ?
B3_1 N1_1 Cu1_1 121.12(12) . . ?
N1_1 B3_1 C1_1 118.88(16) . . ?
N1_1 B3_1 C1_2 119.92(15) . . ?
C1_1 B3_1 C1_2 121.08(15) . . ?
N1_1 C4_1 C3_1 123.36(15) . . ?
N1_1 C4_1 C1_9 116.54(14) . . ?
C3_1 C4_1 C1_9 120.08(15) . . ?
C4_1 C3_1 C2_1 119.99(15) . . ?
C4_1 C3_1 C1_10 119.32(15) . . ?
C2_1 C3_1 C1_10 120.66(15) . . ?
C1_1 C2_1 C3_1 120.39(16) . . ?
C1_1 C2_1 C1_11 120.37(15) . . ?
C3_1 C2_1 C1_11 119.18(15) . . ?
N1_3 Cu1_3 C1_2 168.24(6) . . ?
N1_3 Cu1_3 C6_2 151.88(6) . . ?
C1_2 Cu1_3 C6_2 38.20(6) . . ?
N1_3 Cu1_3 Cu1_1 91.47(4) . . ?
C1_2 Cu1_3 Cu1_1 82.40(5) . . ?
C6_2 Cu1_3 Cu1_1 114.42(5) . . ?
C1_3 C2_3 C3_3 120.88(15) . . ?
C1_3 C2_3 C1_6 119.47(15) . . ?
C3_3 C2_3 C1_6 119.61(15) . . ?
C4_3 C3_3 C2_3 119.87(15) . . ?
C4_3 C3_3 C1_7 119.99(15) . . ?
C2_3 C3_3 C1_7 120.13(15) . . ?
N1_3 C4_3 C3_3 123.31(15) . . ?
N1_3 C4_3 C1_8 117.30(14) . . ?
C3_3 C4_3 C1_8 119.39(14) . . ?
C2_3 C1_3 C1_5 118.86(15) . . ?
C2_3 C1_3 B1_3 117.60(15) . . ?
C1_5 C1_3 B1_3 123.47(15) . . ?
C4_3 N1_3 B1_3 119.03(14) . . ?
C4_3 N1_3 Cu1_3 120.38(11) . . ?
B1_3 N1_3 Cu1_3 120.11(12) . . ?
N1_3 B1_3 C1_3 119.11(15) . . ?
N1_3 B1_3 C1_4 120.38(15) . . ?
C1_3 B1_3 C1_4 120.43(15) . . ?
C6_2 C1_2 C2_2 117.07(15) . . ?
C6_2 C1_2 B3_1 122.86(15) . . ?
C2_2 C1_2 B3_1 119.06(15) . . ?
C6_2 C1_2 Cu1_3 74.08(10) . . ?
C2_2 C1_2 Cu1_3 89.78(10) . . ?
B3_1 C1_2 Cu1_3 115.39(11) . . ?
C3_2 C2_2 C1_2 120.70(16) . . ?
C3_2 C2_2 C8_2 119.47(16) . . ?
C1_2 C2_2 C8_2 119.57(15) . . ?
C2_2 C3_2 C4_2 121.90(16) . . ?
C5_2 C4_2 C3_2 118.12(16) . . ?
C5_2 C4_2 C9_2 121.41(16) . . ?
C3_2 C4_2 C9_2 120.47(17) . . ?
C4_2 C5_2 C6_2 121.72(16) . . ?
C5_2 C6_2 C1_2 120.48(16) . . ?
C5_2 C6_2 C7_2 118.18(16) . . ?
C1_2 C6_2 C7_2 120.97(16) . . ?
C5_2 C6_2 Cu1_3 93.36(11) . . ?
C1_2 C6_2 Cu1_3 67.72(9) . . ?
C7_2 C6_2 Cu1_3 115.10(12) . . ?
C2_4 C1_4 C6_4 117.38(15) . . ?
C2_4 C1_4 B1_3 122.36(15) . . ?
C6_4 C1_4 B1_3 119.07(14) . . ?
C2_4 C1_4 Cu1_1 73.14(9) . . ?
C6_4 C1_4 Cu1_1 92.34(10) . . ?
B1_3 C1_4 Cu1_1 114.59(11) . . ?
C3_4 C2_4 C1_4 120.16(16) . . ?
C3_4 C2_4 C9_4 118.28(15) . . ?
C1_4 C2_4 C9_4 121.22(15) . . ?
C3_4 C2_4 Cu1_1 93.65(11) . . ?
C1_4 C2_4 Cu1_1 68.44(9) . . ?
C9_4 C2_4 Cu1_1 113.79(12) . . ?
C4_4 C3_4 C2_4 121.83(16) . . ?
C3_4 C4_4 C5_4 118.11(16) . . ?
C3_4 C4_4 C8_4 121.73(17) . . ?
C5_4 C4_4 C8_4 120.16(17) . . ?
C6_4 C5_4 C4_4 122.10(16) . . ?
C5_4 C6_4 C1_4 120.38(16) . . ?
C5_4 C6_4 C7_4 119.84(16) . . ?
C1_4 C6_4 C7_4 119.57(15) . . ?
C6_5 C1_5 C2_5 118.10(16) . . ?
C6_5 C1_5 C1_3 119.05(15) . . ?
C2_5 C1_5 C1_3 122.84(16) . . ?
C1_5 C2_5 C3_5 120.41(18) . . ?
C4_5 C3_5 C2_5 120.66(18) . . ?
C5_5 C4_5 C3_5 119.27(17) . . ?
C4_5 C5_5 C6_5 120.06(18) . . ?
C5_5 C6_5 C1_5 121.46(17) . . ?
C2_6 C1_6 C6_6 118.19(16) . . ?
C2_6 C1_6 C2_3 118.68(15) . . ?
C6_6 C1_6 C2_3 123.12(16) . . ?
C3_6 C2_6 C1_6 120.96(18) . . ?
C4_6 C3_6 C2_6 120.28(18) . . ?
C3_6 C4_6 C5_6 119.38(18) . . ?
C6_6 C5_6 C4_6 120.81(18) . . ?
C5_6 C6_6 C1_6 120.37(18) . . ?
C2_7 C1_7 C6_7 118.30(16) . . ?
C2_7 C1_7 C3_3 120.63(15) . . ?
C6_7 C1_7 C3_3 121.06(16) . . ?
C1_7 C2_7 C3_7 120.87(17) . . ?
C4_7 C3_7 C2_7 120.30(18) . . ?
C5_7 C4_7 C3_7 119.74(17) . . ?
C4_7 C5_7 C6_7 120.03(18) . . ?
C5_7 C6_7 C1_7 120.74(18) . . ?
C6_8 C1_8 C2_8 118.86(16) . . ?
C6_8 C1_8 C4_3 120.99(15) . . ?
C2_8 C1_8 C4_3 120.07(15) . . ?
C3_8 C2_8 C1_8 120.53(17) . . ?
C4_8 C3_8 C2_8 119.88(18) . . ?
C5_8 C4_8 C3_8 120.15(17) . . ?
C4_8 C5_8 C6_8 119.85(18) . . ?
C5_8 C6_8 C1_8 120.70(17) . . ?
C2_9 C1_9 C6_9 119.09(17) . . ?
C2_9 C1_9 C4_1 118.14(16) . . ?
C6_9 C1_9 C4_1 122.72(16) . . ?
C3_9 C2_9 C1_9 120.35(18) . . ?
C4_9 C3_9 C2_9 120.2(2) . . ?
C3_9 C4_9 C5_9 119.84(18) . . ?
C4_9 C5_9 C6_9 120.5(2) . . ?
C5_9 C6_9 C1_9 120.00(19) . . ?
C2_10 C1_10 C6_10 118.50(16) . . ?
C2_10 C1_10 C3_1 119.74(16) . . ?
C6_10 C1_10 C3_1 121.73(16) . . ?
C3_10 C2_10 C1_10 120.56(17) . . ?
C2_10 C3_10 C4_10 120.60(18) . . ?
C5_10 C4_10 C3_10 119.59(17) . . ?
C4_10 C5_10 C6_10 119.97(18) . . ?
C5_10 C6_10 C1_10 120.76(17) . . ?
C6_11 C1_11 C2_11 118.09(16) . . ?
C6_11 C1_11 C2_1 118.49(16) . . ?
C2_11 C1_11 C2_1 123.41(16) . . ?
C3_11 C2_11 C1_11 120.29(18) . . ?
C4_11 C3_11 C2_11 120.80(18) . . ?
C5_11 C4_11 C3_11 119.33(18) . . ?
C4_11 C5_11 C6_11 120.20(19) . . ?
C5_11 C6_11 C1_11 121.27(18) . . ?
C6_12 C1_12 C2_12 118.01(16) . . ?
C6_12 C1_12 C1_1 122.33(16) . . ?
C2_12 C1_12 C1_1 119.59(16) . . ?
C3_12 C2_12 C1_12 121.49(18) . . ?
C4_12 C3_12 C2_12 119.76(19) . . ?
C5_12 C6_12 C1_12 120.42(18) . . ?
C4_12 C5_12 C6_12 120.88(19) . . ?
C5_12 C4_12 C3_12 119.40(18) . . ?
C6_13 C1_13 C2_13 120.3(2) . . ?
C3_13 C2_13 C1_13 119.5(2) . . ?
C2_13 C3_13 C4_13 120.0(2) . . ?
C5_13 C4_13 C3_13 120.7(2) . . ?
C4_13 C5_13 C6_13 119.1(2) . . ?
C1_13 C6_13 C5_13 120.4(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
C4_1 N1_1 B3_1 C1_1 1.5(2) . . . . ?
Cu1_1 N1_1 B3_1 C1_1 173.59(12) . . . . ?
C4_1 N1_1 B3_1 C1_2 -174.38(15) . . . . ?
Cu1_1 N1_1 B3_1 C1_2 -2.3(2) . . . . ?
C2_1 C1_1 B3_1 N1_1 -6.2(2) . . . . ?
C1_12 C1_1 B3_1 N1_1 169.97(16) . . . . ?
C2_1 C1_1 B3_1 C1_2 169.71(16) . . . . ?
C1_12 C1_1 B3_1 C1_2 -14.1(3) . . . . ?
B3_1 N1_1 C4_1 C3_1 4.0(2) . . . . ?
Cu1_1 N1_1 C4_1 C3_1 -168.16(13) . . . . ?
B3_1 N1_1 C4_1 C1_9 -174.27(15) . . . . ?
Cu1_1 N1_1 C4_1 C1_9 13.5(2) . . . . ?
N1_1 C4_1 C3_1 C2_1 -4.9(3) . . . . ?
C1_9 C4_1 C3_1 C2_1 173.31(16) . . . . ?
N1_1 C4_1 C3_1 C1_10 173.35(16) . . . . ?
C1_9 C4_1 C3_1 C1_10 -8.4(2) . . . . ?
C1_12 C1_1 C2_1 C3_1 -170.78(16) . . . . ?
B3_1 C1_1 C2_1 C3_1 5.4(2) . . . . ?
C1_12 C1_1 C2_1 C1_11 12.2(2) . . . . ?
B3_1 C1_1 C2_1 C1_11 -171.65(15) . . . . ?
C4_1 C3_1 C2_1 C1_1 -0.2(3) . . . . ?
C1_10 C3_1 C2_1 C1_1 -178.43(16) . . . . ?
C4_1 C3_1 C2_1 C1_11 176.93(16) . . . . ?
C1_10 C3_1 C2_1 C1_11 -1.3(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.8(2) . . . . ?
C1_6 C2_3 C3_3 C4_3 175.81(15) . . . . ?
C1_3 C2_3 C3_3 C1_7 178.28(16) . . . . ?
C1_6 C2_3 C3_3 C1_7 -4.1(2) . . . . ?
C2_3 C3_3 C4_3 N1_3 -2.0(3) . . . . ?
C1_7 C3_3 C4_3 N1_3 177.90(15) . . . . ?
C2_3 C3_3 C4_3 C1_8 178.94(15) . . . . ?
C1_7 C3_3 C4_3 C1_8 -1.2(2) . . . . ?
C3_3 C2_3 C1_3 C1_5 -172.09(15) . . . . ?
C1_6 C2_3 C1_3 C1_5 10.3(2) . . . . ?
C3_3 C2_3 C1_3 B1_3 4.8(2) . . . . ?
C1_6 C2_3 C1_3 B1_3 -172.86(15) . . . . ?
C3_3 C4_3 N1_3 B1_3 2.4(2) . . . . ?
C1_8 C4_3 N1_3 B1_3 -178.56(15) . . . . ?
C3_3 C4_3 N1_3 Cu1_3 -169.72(13) . . . . ?
C1_8 C4_3 N1_3 Cu1_3 9.4(2) . . . . ?
C4_3 N1_3 B1_3 C1_3 0.8(2) . . . . ?
Cu1_3 N1_3 B1_3 C1_3 172.92(12) . . . . ?
C4_3 N1_3 B1_3 C1_4 -175.96(15) . . . . ?
Cu1_3 N1_3 B1_3 C1_4 -3.9(2) . . . . ?
C2_3 C1_3 B1_3 N1_3 -4.3(2) . . . . ?
C1_5 C1_3 B1_3 N1_3 172.38(15) . . . . ?
C2_3 C1_3 B1_3 C1_4 172.47(15) . . . . ?
C1_5 C1_3 B1_3 C1_4 -10.8(2) . . . . ?
N1_1 B3_1 C1_2 C6_2 -111.61(19) . . . . ?
C1_1 B3_1 C1_2 C6_2 72.5(2) . . . . ?
N1_1 B3_1 C1_2 C2_2 80.3(2) . . . . ?
C1_1 B3_1 C1_2 C2_2 -95.6(2) . . . . ?
N1_1 B3_1 C1_2 Cu1_3 -24.8(2) . . . . ?
C1_1 B3_1 C1_2 Cu1_3 159.41(13) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.9(2) . . . . ?
B3_1 C1_2 C2_2 C3_2 169.68(15) . . . . ?
Cu1_3 C1_2 C2_2 C3_2 -71.08(16) . . . . ?
C6_2 C1_2 C2_2 C8_2 -173.24(15) . . . . ?
B3_1 C1_2 C2_2 C8_2 -4.4(2) . . . . ?
Cu1_3 C1_2 C2_2 C8_2 114.81(14) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(3) . . . . ?
C8_2 C2_2 C3_2 C4_2 173.43(16) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.6(3) . . . . ?
C2_2 C3_2 C4_2 C9_2 -179.31(16) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.8(3) . . . . ?
C9_2 C4_2 C5_2 C6_2 179.14(16) . . . . ?
C4_2 C5_2 C6_2 C1_2 1.0(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 -172.05(16) . . . . ?
C4_2 C5_2 C6_2 Cu1_3 67.05(17) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.0(2) . . . . ?
B3_1 C1_2 C6_2 C5_2 -169.38(16) . . . . ?
Cu1_3 C1_2 C6_2 C5_2 80.34(15) . . . . ?
C2_2 C1_2 C6_2 C7_2 171.85(15) . . . . ?
B3_1 C1_2 C6_2 C7_2 3.5(2) . . . . ?
Cu1_3 C1_2 C6_2 C7_2 -106.79(15) . . . . ?
C2_2 C1_2 C6_2 Cu1_3 -81.36(14) . . . . ?
B3_1 C1_2 C6_2 Cu1_3 110.28(16) . . . . ?
N1_3 B1_3 C1_4 C2_4 -110.54(19) . . . . ?
C1_3 B1_3 C1_4 C2_4 72.7(2) . . . . ?
N1_3 B1_3 C1_4 C6_4 82.2(2) . . . . ?
C1_3 B1_3 C1_4 C6_4 -94.49(19) . . . . ?
N1_3 B1_3 C1_4 Cu1_1 -25.6(2) . . . . ?
C1_3 B1_3 C1_4 Cu1_1 157.69(13) . . . . ?
C6_4 C1_4 C2_4 C3_4 -2.4(2) . . . . ?
B1_3 C1_4 C2_4 C3_4 -169.83(16) . . . . ?
Cu1_1 C1_4 C2_4 C3_4 81.34(15) . . . . ?
C6_4 C1_4 C2_4 C9_4 170.73(15) . . . . ?
B1_3 C1_4 C2_4 C9_4 3.3(2) . . . . ?
Cu1_1 C1_4 C2_4 C9_4 -105.52(15) . . . . ?
C6_4 C1_4 C2_4 Cu1_1 -83.75(14) . . . . ?
B1_3 C1_4 C2_4 Cu1_1 108.83(15) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.5(3) . . . . ?
C9_4 C2_4 C3_4 C4_4 -171.85(16) . . . . ?
Cu1_1 C2_4 C3_4 C4_4 68.60(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.2(3) . . . . ?
C2_4 C3_4 C4_4 C8_4 179.16(16) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.1(3) . . . . ?
C8_4 C4_4 C5_4 C6_4 -179.45(16) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.9(3) . . . . ?
C4_4 C5_4 C6_4 C7_4 173.90(16) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.1(2) . . . . ?
B1_3 C1_4 C6_4 C5_4 169.99(15) . . . . ?
Cu1_1 C1_4 C6_4 C5_4 -70.06(16) . . . . ?
C2_4 C1_4 C6_4 C7_4 -172.69(15) . . . . ?
B1_3 C1_4 C6_4 C7_4 -4.8(2) . . . . ?
Cu1_1 C1_4 C6_4 C7_4 115.11(14) . . . . ?
C2_3 C1_3 C1_5 C6_5 62.5(2) . . . . ?
B1_3 C1_3 C1_5 C6_5 -114.14(19) . . . . ?
C2_3 C1_3 C1_5 C2_5 -117.77(19) . . . . ?
B1_3 C1_3 C1_5 C2_5 65.6(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1.3(3) . . . . ?
C1_3 C1_5 C2_5 C3_5 179.03(17) . . . . ?
C1_5 C2_5 C3_5 C4_5 1.7(3) . . . . ?
C2_5 C3_5 C4_5 C5_5 -0.4(3) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.3(3) . . . . ?
C4_5 C5_5 C6_5 C1_5 1.8(3) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.5(3) . . . . ?
C1_3 C1_5 C6_5 C5_5 179.25(17) . . . . ?
C1_3 C2_3 C1_6 C2_6 64.1(2) . . . . ?
C3_3 C2_3 C1_6 C2_6 -113.51(18) . . . . ?
C1_3 C2_3 C1_6 C6_6 -114.59(19) . . . . ?
C3_3 C2_3 C1_6 C6_6 67.8(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.8(3) . . . . ?
C2_3 C1_6 C2_6 C3_6 -179.55(16) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.7(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.1(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.8(3) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.7(3) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.1(3) . . . . ?
C2_3 C1_6 C6_6 C5_6 178.80(16) . . . . ?
C4_3 C3_3 C1_7 C2_7 -116.61(19) . . . . ?
C2_3 C3_3 C1_7 C2_7 63.3(2) . . . . ?
C4_3 C3_3 C1_7 C6_7 62.7(2) . . . . ?
C2_3 C3_3 C1_7 C6_7 -117.40(19) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.1(3) . . . . ?
C3_3 C1_7 C2_7 C3_7 179.21(16) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.9(3) . . . . ?
C2_7 C3_7 C4_7 C5_7 0.8(3) . . . . ?
C3_7 C4_7 C5_7 C6_7 0.3(3) . . . . ?
C4_7 C5_7 C6_7 C1_7 -1.4(3) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.3(3) . . . . ?
C3_3 C1_7 C6_7 C5_7 -178.06(16) . . . . ?
N1_3 C4_3 C1_8 C6_8 -113.08(18) . . . . ?
C3_3 C4_3 C1_8 C6_8 66.0(2) . . . . ?
N1_3 C4_3 C1_8 C2_8 70.1(2) . . . . ?
C3_3 C4_3 C1_8 C2_8 -110.75(19) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.6(3) . . . . ?
C4_3 C1_8 C2_8 C3_8 175.24(16) . . . . ?
C1_8 C2_8 C3_8 C4_8 1.2(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.3(3) . . . . ?
C3_8 C4_8 C5_8 C6_8 -1.5(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 1.1(3) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.5(3) . . . . ?
C4_3 C1_8 C6_8 C5_8 -176.37(16) . . . . ?
N1_1 C4_1 C1_9 C2_9 63.8(2) . . . . ?
C3_1 C4_1 C1_9 C2_9 -114.56(19) . . . . ?
N1_1 C4_1 C1_9 C6_9 -118.63(18) . . . . ?
C3_1 C4_1 C1_9 C6_9 63.0(2) . . . . ?
C6_9 C1_9 C2_9 C3_9 -2.7(3) . . . . ?
C4_1 C1_9 C2_9 C3_9 174.99(16) . . . . ?
C1_9 C2_9 C3_9 C4_9 1.8(3) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.6(3) . . . . ?
C3_9 C4_9 C5_9 C6_9 -2.1(3) . . . . ?
C4_9 C5_9 C6_9 C1_9 1.1(3) . . . . ?
C2_9 C1_9 C6_9 C5_9 1.2(3) . . . . ?
C4_1 C1_9 C6_9 C5_9 -176.30(17) . . . . ?
C4_1 C3_1 C1_10 C2_10 -113.40(19) . . . . ?
C2_1 C3_1 C1_10 C2_10 64.9(2) . . . . ?
C4_1 C3_1 C1_10 C6_10 64.4(2) . . . . ?
C2_1 C3_1 C1_10 C6_10 -117.38(19) . . . . ?
C6_10 C1_10 C2_10 C3_10 -1.0(3) . . . . ?
C3_1 C1_10 C2_10 C3_10 176.81(16) . . . . ?
C1_10 C2_10 C3_10 C4_10 0.0(3) . . . . ?
C2_10 C3_10 C4_10 C5_10 0.5(3) . . . . ?
C3_10 C4_10 C5_10 C6_10 0.0(3) . . . . ?
C4_10 C5_10 C6_10 C1_10 -1.0(3) . . . . ?
C2_10 C1_10 C6_10 C5_10 1.5(3) . . . . ?
C3_1 C1_10 C6_10 C5_10 -176.26(16) . . . . ?
C1_1 C2_1 C1_11 C6_11 53.4(2) . . . . ?
C3_1 C2_1 C1_11 C6_11 -123.68(18) . . . . ?
C1_1 C2_1 C1_11 C2_11 -127.96(19) . . . . ?
C3_1 C2_1 C1_11 C2_11 54.9(2) . . . . ?
C6_11 C1_11 C2_11 C3_11 1.2(3) . . . . ?
C2_1 C1_11 C2_11 C3_11 -177.41(16) . . . . ?
C1_11 C2_11 C3_11 C4_11 -1.2(3) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.2(3) . . . . ?
C3_11 C4_11 C5_11 C6_11 0.7(3) . . . . ?
C4_11 C5_11 C6_11 C1_11 -0.6(3) . . . . ?
C2_11 C1_11 C6_11 C5_11 -0.3(3) . . . . ?
C2_1 C1_11 C6_11 C5_11 178.37(16) . . . . ?
C2_1 C1_1 C1_12 C6_12 -123.58(19) . . . . ?
B3_1 C1_1 C1_12 C6_12 60.4(2) . . . . ?
C2_1 C1_1 C1_12 C2_12 59.5(2) . . . . ?
B3_1 C1_1 C1_12 C2_12 -116.54(19) . . . . ?
C6_12 C1_12 C2_12 C3_12 -1.5(3) . . . . ?
C1_1 C1_12 C2_12 C3_12 175.58(17) . . . . ?
C1_12 C2_12 C3_12 C4_12 1.6(3) . . . . ?
C2_12 C1_12 C6_12 C5_12 0.0(3) . . . . ?
C1_1 C1_12 C6_12 C5_12 -176.99(17) . . . . ?
C1_12 C6_12 C5_12 C4_12 1.5(3) . . . . ?
C6_12 C5_12 C4_12 C3_12 -1.4(3) . . . . ?
C2_12 C3_12 C4_12 C5_12 -0.1(3) . . . . ?
C6_13 C1_13 C2_13 C3_13 -1.5(4) . . . . ?
C1_13 C2_13 C3_13 C4_13 1.2(3) . . . . ?
C2_13 C3_13 C4_13 C5_13 0.0(3) . . . . ?
C3_13 C4_13 C5_13 C6_13 -0.8(3) . . . . ?
C2_13 C1_13 C6_13 C5_13 0.7(4) . . . . ?
C4_13 C5_13 C6_13 C1_13 0.5(3) . . . . ?



