# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_NHC-Cu(I)-coordination-polymer-1
_database_code_depnum_ccdc_archive 'CCDC 2435084'
loop_
_audit_author_name
_audit_author_address
'Mingoo Jin'
;Hokkaido University
Japan
;
_audit_update_record             
;
2025-03-29 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H48 Cu N4, B C24 F20'
_chemical_formula_sum            'C73 H48 B Cu F20 N4'
_chemical_formula_weight         1435.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F Cu'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.41140(10)
_cell_length_b                   16.17480(10)
_cell_length_c                   19.6865(2)
_cell_angle_alpha                113.2060(10)
_cell_angle_beta                 90.6480(10)
_cell_angle_gamma                94.6670(10)
_cell_volume                     3324.88(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    84892
_cell_measurement_temperature    153
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      2.9620
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            123929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.271
_diffrn_reflns_theta_min         2.445
_diffrn_ambient_temperature      153
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -39.00   0.50    0.05    --  -48.41 -44.00  71.00  160
  2  ω    -65.00 -40.00   0.50    0.05    --  -62.00 -79.00  46.75   50
  3  ω    -73.00 -48.00   0.50    0.05    --  -70.00 -80.00 100.06   50
  4  ω    -81.00 -55.00   0.50    0.05    --  -74.00 -72.00  45.02   52
  5  ω    -84.00 -59.00   0.50    0.05    --  -78.00 -72.00  70.55   50
  6  ω    -86.00 -59.00   0.50    0.05    --  -78.00 -74.00  97.26   54
  7  ω    -85.00 -59.00   0.50    0.05    --  -78.00 -75.00 149.60   52
  8  ω    -89.00 -64.00   0.50    0.05    --  -82.00 -71.00 121.12   50
  9  ω    -94.00 -68.00   0.50    0.05    --  -86.00 -71.00 178.26   52
 10  ω    -96.00 -71.00   0.50    0.05    --  -90.00 -72.00 131.39   50
 11  ω    -95.00 -66.00   0.50    0.05    --  -86.00 -74.00  82.42   58
 12  ω    -97.00 -70.00   0.50    0.05    --  -90.00 -74.00  69.16   54
 13  ω    -98.00 -62.00   0.50    0.05    --  -82.00 -74.00  39.62   72
 14  ω    -93.00 -68.00   0.50    0.05    --  -86.00 -71.00 -11.02   50
 15  ω    -89.00 -63.00   0.50    0.05    --  -78.00 -67.00 -49.21   52
 16  ω    -87.00 -62.00   0.50    0.05    --  -82.00 -75.00-104.46   50
 17  ω    -90.00 -63.00   0.50    0.05    --  -82.00 -73.00-153.34   54
 18  ω    -94.00 -68.00   0.50    0.05    --  -86.00 -73.00-125.18   52
 19  ω    -91.00 -65.00   0.50    0.05    --  -82.00 -67.00 -63.29   52
 20  ω    -95.00 -68.00   0.50    0.05    --  -86.00 -73.00-112.30   54
 21  ω   -107.00 -63.00   0.50    0.05    --  -82.00 -72.00 -83.00   88
 22  ω    -98.00 -73.00   0.50    0.05    --  -94.00 -77.00 -11.01   50
 23  ω    -98.00 -72.00   0.50    0.05    --  -94.00 -79.00  19.31   52
 24  ω   -116.00 -78.00   0.50    0.05    --  -94.00 -64.00  53.38   76
 25  ω   -130.00-104.00   0.50    0.05    --  -62.00 -79.00  46.75   52
 26  ω   -137.00-109.00   0.50    0.05    --  -86.00 -71.00 -11.02   56
 27  ω   -120.00 -77.00   0.50    0.05    --  -94.00 -67.00 -38.44   86
 28  ω   -134.00-100.00   0.50    0.05    --  -86.00 -73.00-125.18   68
 29  ω   -131.00 -71.00   0.50    0.05    --  -90.00 -73.00-154.31  120
 30  ω   -135.00 -72.00   0.50    0.05    --  -94.00 -79.00 -48.23  126
 31  ω   -137.00 -78.00   0.50    0.05    --  -98.00 -77.00 -55.71  118
 32  ω   -152.00-108.00   0.50    0.05    --  -86.00 -73.00-112.30   88
 33  ω   -151.00 -75.00   0.50    0.05    --  -94.00 -73.00-179.20  152
 34  ω   -156.00 -68.00   0.50    0.05    --  -86.00 -70.00 -93.26  176
 35  ω    -46.00  24.00   0.50    0.05    --  -48.41  44.00-137.00  140
 36  ω    -43.00 -17.00   0.50    0.05    --    6.00 131.00 -45.46   52
 37  ω      0.00  28.00   0.50    0.05    --   30.00  96.00 -50.29   56
 38  ω     15.00  42.00   0.50    0.05    --   42.00  90.00 -31.62   54
 39  ω     34.00 125.00   0.50    0.05    --   54.00  76.00  -2.17  182
 40  ω    104.00 130.00   0.50    0.05    --   70.00  77.00  -7.03   52
 41  ω    113.00 138.00   0.50    0.05    --   66.00  76.00  68.64   50
 42  ω     43.00  86.00   0.50    0.05    --   62.00  73.00 149.51   86
 43  ω     46.00  72.00   0.50    0.05    --   66.00  76.00  68.64   52
 44  ω     41.00  98.00   0.50    0.05    --   62.00  79.00  20.41  114
 45  ω     44.00  71.00   0.50    0.05    --   66.00  80.00 -58.49   54
 46  ω     40.00  66.00   0.50    0.05    --   62.00  80.00 -12.82   52
 47  ω     49.00  74.00   0.50    0.05    --   70.00  77.00  -7.03   50
 48  ω     48.00  77.00   0.50    0.05    --   70.00  80.00  26.84   58
 49  ω     36.00 129.00   0.50    0.05    --   58.00  80.00 107.26  186
 50  ω     37.00  62.00   0.50    0.05    --   58.00  77.00 144.67   50
 51  ω     44.00  78.00   0.50    0.05    --   66.00  80.00 152.79   68
 52  ω     28.00 121.00   0.50    0.05    --   50.00  80.00  95.22  186
 53  ω     40.00  66.00   0.50    0.05    --   62.00  80.00 -67.67   52
 54  ω     41.00  66.00   0.50    0.05    --   62.00  79.00-124.70   50
 55  ω     48.00  79.00   0.50    0.05    --   66.00  72.00-134.73   62
 56  ω     49.00  74.00   0.50    0.05    --   70.00  77.00-107.98   50
 57  ω     44.00  70.00   0.50    0.05    --   62.00  72.00-163.67   52
 58  ω     59.00  84.00   0.50    0.05    --   78.00  73.00-171.14   50
 59  ω     94.00 174.00   0.50    0.05    --  102.75  44.00-137.00  160
 60  ω     81.00 106.00   0.50    0.05    --  102.75 -99.00   0.00   50
 61  ω     80.00 106.00   0.50    0.05    --  102.75 -99.00 120.00   52
 62  ω     85.00 111.00   0.50    0.05    --  102.75-125.00 150.00   52
 63  ω     55.00  81.00   0.50    0.05    --  102.75-125.00 150.00   52
 64  ω     31.00 104.00   0.50    0.05    --  102.75 -99.00  60.00  146
 65  ω     33.00 106.00   0.50    0.05    --  102.75 -99.00 -90.00  146
 66  ω     32.00 102.00   0.50    0.05    --  102.75 -99.00-120.00  140
 67  ω     32.00 105.00   0.50    0.05    --  102.75 -99.00-180.00  146
 68  ω     31.00  87.00   0.50    0.05    --  102.75 -99.00-150.00  112
 69  ω     31.00  64.00   0.50    0.05    --  102.75 -99.00   0.00   66
 70  ω    -22.00  50.00   0.50    0.05    --   48.41 -44.00  71.00  144
 71  ω     12.00  42.00   0.50    0.05    --   38.00  89.00-107.22   60
 72  ω     28.00 119.00   0.50    0.05    --   48.41  77.00-120.00  182
 73  ω     40.00 119.00   0.50    0.05    --   48.41  44.00-137.00  158
 74  ω     32.00 125.00   0.50    0.05    --   54.00  80.00 -85.96  186
 75  ω     32.00 125.00   0.50    0.05    --   54.00  80.00-126.43  186
 76  ω     11.00  42.00   0.50    0.05    --   38.00  90.00  84.62   62
 77  ω     16.00  42.00   0.50    0.05    --   42.00  88.00  29.52   52
 78  ω    -14.00  21.00   0.50    0.05    --   18.00 100.00  73.17   70
 79  ω     15.00  41.00   0.50    0.05    --   42.00  91.00 157.21   52
 80  ω    -39.00 -13.00   0.50    0.05    --    6.00 124.00 166.36   52
 81  ω    -94.00 -14.00   0.50    0.05    --  -48.41 125.00   0.00  160
 82  ω    -61.00  24.00   0.50    0.05    --  -48.41  57.00 -60.00  170
 83  ω     -3.00  30.00   0.50    0.05    --   26.00  95.00-150.71   66
 84  ω    -96.00 -30.00   0.50    0.05    -- -102.00 125.00 -30.00  132
 85  ω    -60.00 -34.00   0.50    0.05    -- -102.00  57.00 -60.00   52
 86  ω    -83.00 -30.00   0.50    0.05    -- -102.00 125.00 -90.00  106
 87  ω   -108.00 -69.00   0.50    0.05    -- -102.00 125.00 -60.00   78
 88  ω    -94.00 -30.00   0.50    0.05    -- -102.00 125.00  90.00  128
 89  ω    -62.00 -30.00   0.50    0.05    -- -102.00  57.00 120.00   64
 90  ω    -55.00 -30.00   0.50    0.05    -- -102.00  57.00  90.00   50
 91  ω   -151.00 -70.00   0.50    0.05    --  -90.00 -76.00  29.62  162
 92  ω   -152.00 -79.00   0.50    0.05    --  -94.00 -63.00 159.07  146
 93  ω   -158.00 -66.00   0.50    0.05    --  -86.00 -74.00 101.28  184
 94  ω   -161.00 -71.00   0.50    0.05    --  -90.00 -72.00 150.23  180
 95  ω   -159.00-126.00   0.50    0.05    --  -94.00 -79.00  19.31   66
 96  ω   -155.00 -82.00   0.50    0.05    --  -98.00 -66.00  43.95  146
 97  ω   -164.00-138.00   0.50    0.05    --  -94.00 -79.00 -48.23   52
 98  ω   -166.00 -73.00   0.50    0.05    --  -94.00 -78.00 -76.08  186
 99  ω   -165.00 -77.00   0.50    0.05    --  -94.00 -68.00-136.84  176
100  ω   -158.00-120.00   0.50    0.05    --  -94.00 -64.00  53.38   76
101  ω   -155.00 -78.00   0.50    0.05    --  -98.00 -77.00  96.08  154
102  ω   -168.00 -77.00   0.50    0.05    --  -98.00 -78.00 -13.18  182
103  ω   -165.00 -76.00   0.50    0.05    --  -98.00 -79.00 136.78  178
104  ω   -174.00 -93.00   0.50    0.05    -- -102.00 -44.00  71.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1118376000
_diffrn_orient_matrix_UB_12      0.0116808000
_diffrn_orient_matrix_UB_13      -0.0396526000
_diffrn_orient_matrix_UB_21      0.0588781000
_diffrn_orient_matrix_UB_22      -0.0661491000
_diffrn_orient_matrix_UB_23      0.0252902000
_diffrn_orient_matrix_UB_31      -0.0491338000
_diffrn_orient_matrix_UB_32      -0.0795065000
_diffrn_orient_matrix_UB_33      -0.0710901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12315
_reflns_number_total             13389
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00106(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+1.9576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C80(H80), C71(H71), C68(H68), C83(H83)
2.b Aromatic/amide H refined with riding coordinates:
 C98(H98), C97(H97), C91(H91), C94(H94), C66(H66), C95(H95), C56(H56),
 C50(H50), C78(H78), C65(H65), C77(H77), C90(H90), C76(H76), C87(H87), C54(H54),
  C64(H64), C88(H88), C55(H55), C52(H52), C51(H51)
2.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C81(H81A,H81B,H81C), C73(H73A,H73B,H73C), C85(H85A,H85B,
 H85C), C72(H72A,H72B,H72C), C84(H84A,H84B,H84C), C70(H70A,H70B,H70C), C69(H69A,
 H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04313(2) 0.55229(2) 0.79456(2) 0.02209(7) Uani 1 1 d . . . . .
F39 F 0.65727(9) 0.16754(7) 0.95968(5) 0.0335(2) Uani 1 1 d . . . . .
F44 F 0.45720(9) -0.03641(7) 0.73825(6) 0.0346(2) Uani 1 1 d . . . . .
F34 F 0.81107(9) 0.25017(6) 0.89495(6) 0.0330(2) Uani 1 1 d . . . . .
F40 F 0.49845(10) 0.12911(7) 0.72412(5) 0.0382(2) Uani 1 1 d . . . . .
F37 F 0.49751(10) 0.28278(7) 1.02357(6) 0.0372(2) Uani 1 1 d . . . . .
F29 F 0.74621(10) 0.18370(7) 0.73325(6) 0.0399(2) Uani 1 1 d . . . . .
F45 F 0.32678(9) -0.15375(8) 0.77681(6) 0.0420(3) Uani 1 1 d . . . . .
F38 F 0.33061(9) 0.31470(7) 0.93950(7) 0.0423(3) Uani 1 1 d . . . . .
F46 F 0.40334(9) -0.19945(8) 0.88732(7) 0.0434(3) Uani 1 1 d . . . . .
F42 F 0.74859(9) -0.00830(8) 0.92183(7) 0.0426(3) Uani 1 1 d . . . . .
F32 F 0.85544(10) -0.06330(7) 0.77910(8) 0.0516(3) Uani 1 1 d . . . . .
F35 F 1.03565(10) 0.28142(8) 0.93713(7) 0.0478(3) Uani 1 1 d . . . . .
F41 F 0.33642(10) 0.23666(8) 0.78934(7) 0.0472(3) Uani 1 1 d . . . . .
F27 F 0.65722(11) -0.12818(7) 0.67754(7) 0.0498(3) Uani 1 1 d . . . . .
F43 F 0.61621(10) -0.12304(9) 0.95953(8) 0.0506(3) Uani 1 1 d . . . . .
F36 F 1.17791(10) 0.14315(9) 0.89955(9) 0.0586(4) Uani 1 1 d . . . . .
N59 N -0.14937(11) 0.46598(8) 0.68081(7) 0.0197(2) Uani 1 1 d . . . . .
N57 N 0.01389(11) 0.40454(8) 0.64675(7) 0.0205(2) Uani 1 1 d . . . . .
F33 F 1.08390(10) -0.02888(9) 0.81886(9) 0.0610(4) Uani 1 1 d . . . . .
N86 N 0.02677(12) 0.68438(9) 0.85387(8) 0.0268(3) Uani 1 1 d . . . . .
N93 N 0.17564(12) 0.53771(9) 0.85823(7) 0.0262(3) Uani 1 1 d . . . . .
F30 F 0.78141(16) 0.14575(11) 0.59132(8) 0.0776(5) Uani 1 1 d . . . . .
F28 F 0.70217(18) -0.16488(11) 0.53808(9) 0.0970(7) Uani 1 1 d . . . . .
C60 C -0.17161(13) 0.39799(10) 0.61115(8) 0.0218(3) Uani 1 1 d . . . . .
C58 C -0.03410(13) 0.47073(10) 0.70407(8) 0.0200(3) Uani 1 1 d . . . . .
C74 C -0.23402(13) 0.52372(10) 0.72498(8) 0.0216(3) Uani 1 1 d . . . . .
C47 C -0.26525(13) 0.35088(10) 0.55427(8) 0.0232(3) Uani 1 1 d . . . . .
C62 C 0.13423(13) 0.38298(10) 0.64589(8) 0.0218(3) Uani 1 1 d . . . . .
C96 C 0.36319(13) 0.51684(10) 0.94120(9) 0.0240(3) Uani 1 1 d . . . . .
C48 C -0.20756(14) 0.28191(11) 0.49919(9) 0.0254(3) Uani 1 1 d . . . . .
C99 C 0.45958(14) 0.50566(11) 0.98335(9) 0.0260(3) Uani 1 1 d . . . . .
C10 C 0.58142(14) 0.18475(11) 0.91469(9) 0.0254(3) Uani 1 1 d . . . . .
C7 C 0.50207(15) -0.05721(11) 0.79282(9) 0.0283(3) Uani 1 1 d . . . . .
C67 C 0.15480(14) 0.30216(11) 0.65272(8) 0.0251(3) Uani 1 1 d . . . . .
C61 C -0.06910(13) 0.35974(10) 0.58989(8) 0.0226(3) Uani 1 1 d . . . . .
C49 C -0.08603(14) 0.28386(11) 0.51771(8) 0.0252(3) Uani 1 1 d . . . . .
C98 C 0.19025(14) 0.58641(11) 0.93162(9) 0.0278(3) Uani 1 1 d . . . . .
H98 H 0.134862 0.628348 0.955108 0.033 Uiso 1 1 calc R U . . .
C9 C 0.59013(14) 0.14279(10) 0.83836(9) 0.0249(3) Uani 1 1 d . . . . .
C15 C 0.81826(14) 0.09060(11) 0.83640(10) 0.0289(3) Uani 1 1 d . . . . .
C75 C -0.28052(13) 0.50645(10) 0.78397(9) 0.0238(3) Uani 1 1 d . . . . .
C11 C 0.49812(15) 0.24300(11) 0.94926(9) 0.0282(3) Uani 1 1 d . . . . .
C97 C 0.28191(14) 0.57840(11) 0.97450(9) 0.0271(3) Uani 1 1 d . . . . .
H97 H 0.289230 0.614525 1.026096 0.033 Uiso 1 1 calc R U . . .
C79 C -0.26482(15) 0.59519(11) 0.70709(9) 0.0284(3) Uani 1 1 d . . . . .
C14 C 0.50420(15) 0.16407(11) 0.79897(9) 0.0283(3) Uani 1 1 d . . . . .
C91 C -0.07642(15) 0.71569(11) 0.87845(10) 0.0316(4) Uani 1 1 d . . . . .
H91 H -0.144636 0.673935 0.866478 0.038 Uiso 1 1 calc R U . . .
C80 C -0.24446(14) 0.43047(11) 0.80457(9) 0.0275(3) Uani 1 1 d . . . . .
H80 H -0.198695 0.390384 0.763423 0.033 Uiso 1 1 calc R U . . .
C94 C 0.25482(15) 0.47847(12) 0.82685(9) 0.0310(4) Uani 1 1 d . . . . .
H94 H 0.245931 0.443284 0.775129 0.037 Uiso 1 1 calc R U . . .
C6 C 0.43221(14) -0.11758(11) 0.81192(10) 0.0311(4) Uani 1 1 d . . . . .
C66 C 0.27079(15) 0.28010(12) 0.64827(10) 0.0317(4) Uani 1 1 d . . . . .
H66 H 0.288295 0.225136 0.651192 0.038 Uiso 1 1 calc R U . . .
C20 C 0.87261(15) 0.17678(11) 0.87570(9) 0.0285(3) Uani 1 1 d . . . . .
C63 C 0.22335(14) 0.44324(12) 0.63850(9) 0.0291(3) Uani 1 1 d . . . . .
C2 C 0.61248(14) -0.01743(11) 0.82587(10) 0.0276(3) Uani 1 1 d . . . . .
C95 C 0.34824(15) 0.46596(12) 0.86559(9) 0.0310(4) Uani 1 1 d . . . . .
H95 H 0.401815 0.423018 0.840868 0.037 Uiso 1 1 calc R U . . .
C12 C 0.41432(14) 0.26028(11) 0.90708(10) 0.0308(4) Uani 1 1 d . . . . .
C13 C 0.41764(15) 0.22048(12) 0.83157(10) 0.0316(4) Uani 1 1 d . . . . .
C56 C -0.38201(14) 0.35702(12) 0.54327(9) 0.0293(3) Uani 1 1 d . . . . .
H56 H -0.422208 0.403064 0.578541 0.035 Uiso 1 1 calc R U . . .
C89 C 0.01052(15) 0.86706(11) 0.93794(10) 0.0312(4) Uani 1 1 d . . . . .
C50 C -0.02012(16) 0.22073(12) 0.47009(9) 0.0334(4) Uani 1 1 d . . . . .
H50 H 0.061019 0.220244 0.481131 0.040 Uiso 1 1 calc R U . . .
C78 C -0.34642(17) 0.65008(13) 0.75096(11) 0.0372(4) Uani 1 1 d . . . . .
H78 H -0.369936 0.698768 0.740150 0.045 Uiso 1 1 calc R U . . .
C82 C -0.35102(16) 0.37316(12) 0.81420(11) 0.0342(4) Uani 1 1 d . . . . .
H82A H -0.394896 0.410306 0.856131 0.051 Uiso 1 1 calc R U . . .
H82B H -0.324370 0.322370 0.823582 0.051 Uiso 1 1 calc R U . . .
H82C H -0.402156 0.350042 0.769080 0.051 Uiso 1 1 calc R U . . .
C5 C 0.47079(15) -0.14061(12) 0.86797(11) 0.0328(4) Uani 1 1 d . . . . .
C65 C 0.36071(16) 0.33737(14) 0.63963(11) 0.0395(4) Uani 1 1 d . . . . .
H65 H 0.439250 0.321151 0.636395 0.047 Uiso 1 1 calc R U . . .
C92 C 0.00278(16) 0.96089(12) 0.98167(11) 0.0357(4) Uani 1 1 d . . . . .
C16 C 0.89634(16) 0.02408(12) 0.81843(12) 0.0368(4) Uani 1 1 d . . . . .
C77 C -0.39361(16) 0.63485(12) 0.80986(10) 0.0364(4) Uani 1 1 d . . . . .
H77 H -0.448967 0.673031 0.839034 0.044 Uiso 1 1 calc R U . . .
C53 C -0.26445(16) 0.21879(12) 0.43458(9) 0.0327(4) Uani 1 1 d . . . . .
C90 C -0.08850(15) 0.80542(12) 0.92020(11) 0.0345(4) Uani 1 1 d . . . . .
H90 H -0.163364 0.824810 0.936595 0.041 Uiso 1 1 calc R U . . .
C76 C -0.36064(15) 0.56439(11) 0.82645(10) 0.0306(4) Uani 1 1 d . . . . .
H76 H -0.392977 0.555166 0.867442 0.037 Uiso 1 1 calc R U . . .
C3 C 0.64543(14) -0.04246(12) 0.88231(11) 0.0319(4) Uani 1 1 d . . . . .
C87 C 0.12162(15) 0.74457(11) 0.87104(11) 0.0359(4) Uani 1 1 d . . . . .
H87 H 0.195376 0.723463 0.853733 0.043 Uiso 1 1 calc R U . . .
C21 C 0.69575(15) 0.03115(12) 0.71357(10) 0.0329(4) Uani 1 1 d . . . . .
C19 C 0.99103(16) 0.19571(12) 0.89781(11) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.57789(16) -0.10252(12) 0.90381(11) 0.0352(4) Uani 1 1 d . . . . .
C71 C 0.05690(15) 0.24538(12) 0.67072(11) 0.0337(4) Uani 1 1 d . . . . .
H71 H -0.018017 0.251040 0.646731 0.040 Uiso 1 1 calc R U . . .
C18 C 1.06261(15) 0.12661(14) 0.87875(12) 0.0408(4) Uani 1 1 d . . . . .
C68 C 0.19801(17) 0.53303(13) 0.63556(11) 0.0372(4) Uani 1 1 d . . . . .
H68 H 0.130886 0.554378 0.668288 0.045 Uiso 1 1 calc R U . . .
C81 C -0.16458(16) 0.46851(13) 0.87489(11) 0.0364(4) Uani 1 1 d . . . . .
H81A H -0.094653 0.502515 0.867112 0.055 Uiso 1 1 calc R U . . .
H81B H -0.140519 0.418722 0.886713 0.055 Uiso 1 1 calc R U . . .
H81C H -0.207340 0.508697 0.915949 0.055 Uiso 1 1 calc R U . . .
C83 C -0.20782(19) 0.61608(13) 0.64563(10) 0.0387(4) Uani 1 1 d . . . . .
H83 H -0.174990 0.559931 0.611236 0.046 Uiso 1 1 calc R U . . .
C54 C -0.38682(17) 0.22595(13) 0.42521(10) 0.0384(4) Uani 1 1 d . . . . .
H54 H -0.430292 0.184128 0.382316 0.046 Uiso 1 1 calc R U . . .
F31 F 0.7592(2) -0.02900(15) 0.49103(9) 0.1316(11) Uani 1 1 d . . . . .
C64 C 0.33753(16) 0.41791(14) 0.63566(12) 0.0401(4) Uani 1 1 d . . . . .
H64 H 0.400884 0.456857 0.630880 0.048 Uiso 1 1 calc R U . . .
C17 C 1.01495(16) 0.03974(13) 0.83802(13) 0.0422(5) Uani 1 1 d . . . . .
C88 C 0.11764(16) 0.83555(12) 0.91254(12) 0.0396(4) Uani 1 1 d . . . . .
H88 H 0.187122 0.875924 0.923537 0.048 Uiso 1 1 calc R U . . .
C26 C 0.73097(17) 0.09590(13) 0.68621(10) 0.0382(4) Uani 1 1 d . . . . .
C55 C -0.44203(16) 0.29264(13) 0.47758(10) 0.0371(4) Uani 1 1 d . . . . .
H55 H -0.523482 0.296137 0.469831 0.045 Uiso 1 1 calc R U . . .
C22 C 0.68771(18) -0.05633(13) 0.65993(12) 0.0443(5) Uani 1 1 d . . . . .
C52 C -0.19392(19) 0.15416(13) 0.38578(10) 0.0421(4) Uani 1 1 d . . . . .
H52 H -0.228129 0.109605 0.340661 0.050 Uiso 1 1 calc R U . . .
C51 C -0.07704(19) 0.15577(14) 0.40343(11) 0.0432(5) Uani 1 1 d . . . . .
H51 H -0.032095 0.111775 0.369863 0.052 Uiso 1 1 calc R U . . .
C73 C 0.04231(18) 0.28352(16) 0.75447(12) 0.0452(5) Uani 1 1 d . . . . .
H73A H 0.114162 0.277891 0.779438 0.068 Uiso 1 1 calc R U . . .
H73B H -0.024512 0.249699 0.765679 0.068 Uiso 1 1 calc R U . . .
H73C H 0.027948 0.347352 0.771861 0.068 Uiso 1 1 calc R U . . .
B8 B 0.68019(16) 0.06224(12) 0.80349(11) 0.0265(4) Uani 1 1 d . . . . .
C85 C -0.2964(2) 0.64269(17) 0.60070(12) 0.0572(6) Uani 1 1 d . . . . .
H85A H -0.362459 0.595677 0.582488 0.086 Uiso 1 1 calc R U . . .
H85B H -0.257905 0.649296 0.558646 0.086 Uiso 1 1 calc R U . . .
H85C H -0.325669 0.700142 0.632192 0.086 Uiso 1 1 calc R U . . .
C25 C 0.7515(2) 0.07821(17) 0.61330(12) 0.0582(6) Uani 1 1 d . . . . .
C23 C 0.7100(2) -0.07751(17) 0.58647(14) 0.0671(8) Uani 1 1 d . . . . .
C72 C 0.0753(2) 0.14513(15) 0.64225(19) 0.0690(8) Uani 1 1 d . . . . .
H72A H 0.085800 0.121720 0.588824 0.104 Uiso 1 1 calc R U . . .
H72B H 0.006371 0.112115 0.652263 0.104 Uiso 1 1 calc R U . . .
H72C H 0.145443 0.137180 0.667378 0.104 Uiso 1 1 calc R U . . .
C84 C -0.1055(2) 0.68888(19) 0.67764(15) 0.0632(7) Uani 1 1 d . . . . .
H84A H -0.135158 0.744821 0.711772 0.095 Uiso 1 1 calc R U . . .
H84B H -0.066738 0.699838 0.637408 0.095 Uiso 1 1 calc R U . . .
H84C H -0.048869 0.668808 0.704333 0.095 Uiso 1 1 calc R U . . .
C70 C 0.1560(3) 0.52177(18) 0.55921(15) 0.0732(8) Uani 1 1 d . . . . .
H70A H 0.220325 0.504119 0.525362 0.110 Uiso 1 1 calc R U . . .
H70B H 0.130476 0.579025 0.561116 0.110 Uiso 1 1 calc R U . . .
H70C H 0.089757 0.474845 0.541571 0.110 Uiso 1 1 calc R U . . .
C69 C 0.2984(3) 0.60666(18) 0.6663(2) 0.0782(9) Uani 1 1 d . . . . .
H69A H 0.324863 0.611019 0.715267 0.117 Uiso 1 1 calc R U . . .
H69B H 0.271513 0.664478 0.670667 0.117 Uiso 1 1 calc R U . . .
H69C H 0.363769 0.592150 0.633015 0.117 Uiso 1 1 calc R U . . .
C24 C 0.7402(3) -0.0102(2) 0.56259(14) 0.0793(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N86 2.0166(13) . ?
Cu1 N93 2.0400(13) . ?
Cu1 C58 1.9010(15) . ?
F39 C10 1.3518(18) . ?
F44 C7 1.3527(19) . ?
F34 C20 1.3539(19) . ?
F40 C14 1.3529(19) . ?
F37 C11 1.3466(19) . ?
F29 C26 1.351(2) . ?
F45 C6 1.3474(19) . ?
F38 C12 1.3426(19) . ?
F46 C5 1.3477(19) . ?
F42 C3 1.3532(19) . ?
F32 C16 1.355(2) . ?
F35 C19 1.346(2) . ?
F41 C13 1.346(2) . ?
F27 C22 1.359(2) . ?
F43 C4 1.343(2) . ?
F36 C18 1.347(2) . ?
N59 C60 1.3831(19) . ?
N59 C58 1.3741(18) . ?
N59 C74 1.4446(18) . ?
N57 C58 1.3700(19) . ?
N57 C62 1.4427(18) . ?
N57 C61 1.3784(19) . ?
F33 C17 1.346(2) . ?
N86 C91 1.339(2) . ?
N86 C87 1.340(2) . ?
N93 C98 1.346(2) . ?
N93 C94 1.343(2) . ?
F30 C25 1.346(3) . ?
F28 C23 1.353(3) . ?
C60 C47 1.464(2) . ?
C60 C61 1.360(2) . ?
C74 C75 1.398(2) . ?
C74 C79 1.403(2) . ?
C47 C48 1.427(2) . ?
C47 C56 1.365(2) . ?
C62 C67 1.404(2) . ?
C62 C63 1.400(2) . ?
C96 C99 1.436(2) . ?
C96 C97 1.390(2) . ?
C96 C95 1.388(2) . ?
C48 C49 1.425(2) . ?
C48 C53 1.390(2) . ?
C99 C99 1.193(3) 2_667 ?
C10 C9 1.393(2) . ?
C10 C11 1.382(2) . ?
C7 C6 1.378(2) . ?
C7 C2 1.394(2) . ?
C67 C66 1.393(2) . ?
C67 C71 1.522(2) . ?
C61 C49 1.464(2) . ?
C49 C50 1.369(2) . ?
C98 H98 0.9500 . ?
C98 C97 1.383(2) . ?
C9 C14 1.389(2) . ?
C9 B8 1.660(2) . ?
C15 C20 1.387(2) . ?
C15 C16 1.393(2) . ?
C15 B8 1.654(2) . ?
C75 C80 1.522(2) . ?
C75 C76 1.397(2) . ?
C11 C12 1.375(2) . ?
C97 H97 0.9500 . ?
C79 C78 1.396(2) . ?
C79 C83 1.518(2) . ?
C14 C13 1.386(2) . ?
C91 H91 0.9500 . ?
C91 C90 1.377(2) . ?
C80 H80 1.0000 . ?
C80 C82 1.528(2) . ?
C80 C81 1.528(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.377(2) . ?
C6 C5 1.375(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.383(3) . ?
C20 C19 1.387(2) . ?
C63 C68 1.526(2) . ?
C63 C64 1.393(2) . ?
C2 C3 1.382(2) . ?
C2 B8 1.657(2) . ?
C95 H95 0.9500 . ?
C12 C13 1.370(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.424(2) . ?
C89 C92 1.430(2) . ?
C89 C90 1.388(2) . ?
C89 C88 1.385(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.425(3) . ?
C78 H78 0.9500 . ?
C78 C77 1.383(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C5 C4 1.373(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.382(3) . ?
C92 C92 1.192(4) 2_577 ?
C16 C17 1.379(3) . ?
C77 H77 0.9500 . ?
C77 C76 1.381(3) . ?
C53 C54 1.426(3) . ?
C53 C52 1.424(3) . ?
C90 H90 0.9500 . ?
C76 H76 0.9500 . ?
C3 C4 1.388(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.378(2) . ?
C21 C26 1.389(3) . ?
C21 C22 1.387(3) . ?
C21 B8 1.655(3) . ?
C19 C18 1.372(3) . ?
C71 H71 1.0000 . ?
C71 C73 1.532(3) . ?
C71 C72 1.526(3) . ?
C18 C17 1.375(3) . ?
C68 H68 1.0000 . ?
C68 C70 1.509(3) . ?
C68 C69 1.514(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83 1.0000 . ?
C83 C85 1.530(3) . ?
C83 C84 1.524(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(3) . ?
F31 C24 1.343(3) . ?
C64 H64 0.9500 . ?
C88 H88 0.9500 . ?
C26 C25 1.376(3) . ?
C55 H55 0.9500 . ?
C22 C23 1.380(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.370(3) . ?
C51 H51 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C25 C24 1.378(4) . ?
C23 C24 1.368(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N86 Cu1 N93 97.73(5) . . ?
C58 Cu1 N86 130.44(6) . . ?
C58 Cu1 N93 131.70(6) . . ?
C60 N59 C74 125.94(12) . . ?
C58 N59 C60 110.48(12) . . ?
C58 N59 C74 123.57(12) . . ?
C58 N57 C62 125.05(12) . . ?
C58 N57 C61 110.79(12) . . ?
C61 N57 C62 124.15(12) . . ?
C91 N86 Cu1 122.60(11) . . ?
C91 N86 C87 117.33(14) . . ?
C87 N86 Cu1 120.06(11) . . ?
C98 N93 Cu1 123.15(11) . . ?
C94 N93 Cu1 119.93(11) . . ?
C94 N93 C98 116.91(13) . . ?
N59 C60 C47 142.96(14) . . ?
C61 C60 N59 107.02(13) . . ?
C61 C60 C47 109.96(13) . . ?
N59 C58 Cu1 127.95(11) . . ?
N57 C58 Cu1 127.45(11) . . ?
N57 C58 N59 104.58(12) . . ?
C75 C74 N59 118.58(13) . . ?
C75 C74 C79 123.03(14) . . ?
C79 C74 N59 118.39(14) . . ?
C48 C47 C60 103.33(13) . . ?
C56 C47 C60 137.58(15) . . ?
C56 C47 C48 119.08(15) . . ?
C67 C62 N57 117.54(14) . . ?
C63 C62 N57 118.64(14) . . ?
C63 C62 C67 123.82(14) . . ?
C97 C96 C99 121.32(14) . . ?
C95 C96 C99 120.77(14) . . ?
C95 C96 C97 117.91(14) . . ?
C49 C48 C47 113.02(14) . . ?
C53 C48 C47 123.43(15) . . ?
C53 C48 C49 123.55(15) . . ?
C99 C99 C96 178.1(2) 2_667 . ?
F39 C10 C9 119.26(14) . . ?
F39 C10 C11 116.09(14) . . ?
C11 C10 C9 124.64(15) . . ?
F44 C7 C6 115.88(15) . . ?
F44 C7 C2 119.55(15) . . ?
C6 C7 C2 124.56(16) . . ?
C62 C67 C71 121.53(14) . . ?
C66 C67 C62 116.90(15) . . ?
C66 C67 C71 121.37(15) . . ?
N57 C61 C49 142.08(14) . . ?
C60 C61 N57 107.11(13) . . ?
C60 C61 C49 110.70(13) . . ?
C48 C49 C61 102.98(13) . . ?
C50 C49 C48 119.23(15) . . ?
C50 C49 C61 137.77(15) . . ?
N93 C98 H98 118.4 . . ?
N93 C98 C97 123.22(15) . . ?
C97 C98 H98 118.4 . . ?
C10 C9 B8 119.79(14) . . ?
C14 C9 C10 113.07(14) . . ?
C14 C9 B8 126.17(15) . . ?
C20 C15 C16 112.86(15) . . ?
C20 C15 B8 127.65(15) . . ?
C16 C15 B8 119.19(15) . . ?
C74 C75 C80 122.93(13) . . ?
C76 C75 C74 117.25(14) . . ?
C76 C75 C80 119.79(14) . . ?
F37 C11 C10 121.02(15) . . ?
F37 C11 C12 119.54(15) . . ?
C12 C11 C10 119.44(15) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 C96 119.18(15) . . ?
C98 C97 H97 120.4 . . ?
C74 C79 C83 122.12(14) . . ?
C78 C79 C74 117.10(15) . . ?
C78 C79 C83 120.70(15) . . ?
F40 C14 C9 121.41(15) . . ?
F40 C14 C13 114.61(15) . . ?
C13 C14 C9 123.98(16) . . ?
N86 C91 H91 118.4 . . ?
N86 C91 C90 123.23(16) . . ?
C90 C91 H91 118.4 . . ?
C75 C80 H80 108.0 . . ?
C75 C80 C82 111.97(14) . . ?
C75 C80 C81 110.45(14) . . ?
C82 C80 H80 108.0 . . ?
C82 C80 C81 110.29(14) . . ?
C81 C80 H80 108.0 . . ?
N93 C94 H94 118.2 . . ?
N93 C94 C95 123.55(15) . . ?
C95 C94 H94 118.2 . . ?
F45 C6 C7 121.00(16) . . ?
F45 C6 C5 119.72(15) . . ?
C5 C6 C7 119.27(16) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 C67 120.71(16) . . ?
C65 C66 H66 119.6 . . ?
F34 C20 C15 120.93(15) . . ?
F34 C20 C19 114.71(15) . . ?
C19 C20 C15 124.35(16) . . ?
C62 C63 C68 122.19(14) . . ?
C64 C63 C62 116.35(16) . . ?
C64 C63 C68 121.45(16) . . ?
C7 C2 B8 119.14(15) . . ?
C3 C2 C7 113.29(15) . . ?
C3 C2 B8 126.97(15) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 C96 119.23(15) . . ?
C94 C95 H95 120.4 . . ?
F38 C12 C11 120.44(16) . . ?
F38 C12 C13 120.85(16) . . ?
C13 C12 C11 118.71(15) . . ?
F41 C13 C14 120.29(16) . . ?
F41 C13 C12 119.57(15) . . ?
C12 C13 C14 120.14(15) . . ?
C47 C56 H56 120.8 . . ?
C47 C56 C55 118.32(16) . . ?
C55 C56 H56 120.8 . . ?
C90 C89 C92 121.05(16) . . ?
C88 C89 C92 120.55(16) . . ?
C88 C89 C90 118.40(15) . . ?
C49 C50 H50 121.0 . . ?
C49 C50 C51 117.91(17) . . ?
C51 C50 H50 121.0 . . ?
C79 C78 H78 119.4 . . ?
C77 C78 C79 121.18(16) . . ?
C77 C78 H78 119.4 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F46 C5 C6 119.92(15) . . ?
F46 C5 C4 120.96(16) . . ?
C4 C5 C6 119.12(16) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.71(16) . . ?
C64 C65 H65 119.6 . . ?
C92 C92 C89 179.5(3) 2_577 . ?
F32 C16 C15 119.20(16) . . ?
F32 C16 C17 115.93(16) . . ?
C17 C16 C15 124.86(17) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 C78 120.31(16) . . ?
C76 C77 H77 119.8 . . ?
C48 C53 C54 116.20(16) . . ?
C48 C53 C52 116.17(16) . . ?
C52 C53 C54 127.63(16) . . ?
C91 C90 C89 118.90(16) . . ?
C91 C90 H90 120.6 . . ?
C89 C90 H90 120.6 . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.13(16) . . ?
C77 C76 H76 119.4 . . ?
F42 C3 C2 121.23(15) . . ?
F42 C3 C4 114.54(15) . . ?
C2 C3 C4 124.23(16) . . ?
N86 C87 H87 118.3 . . ?
N86 C87 C88 123.33(16) . . ?
C88 C87 H87 118.3 . . ?
C26 C21 B8 119.52(15) . . ?
C22 C21 C26 113.10(17) . . ?
C22 C21 B8 127.12(17) . . ?
F35 C19 C20 120.20(16) . . ?
F35 C19 C18 120.21(16) . . ?
C18 C19 C20 119.58(17) . . ?
F43 C4 C5 119.99(16) . . ?
F43 C4 C3 120.50(16) . . ?
C5 C4 C3 119.51(16) . . ?
C67 C71 H71 107.7 . . ?
C67 C71 C73 109.53(15) . . ?
C67 C71 C72 113.89(16) . . ?
C73 C71 H71 107.7 . . ?
C72 C71 H71 107.7 . . ?
C72 C71 C73 110.19(19) . . ?
F36 C18 C19 120.78(18) . . ?
F36 C18 C17 120.20(18) . . ?
C19 C18 C17 119.03(17) . . ?
C63 C68 H68 106.2 . . ?
C70 C68 C63 112.04(17) . . ?
C70 C68 H68 106.2 . . ?
C70 C68 C69 111.6(2) . . ?
C69 C68 C63 113.98(18) . . ?
C69 C68 H68 106.2 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C83 H83 107.7 . . ?
C79 C83 C85 112.22(17) . . ?
C79 C83 C84 109.94(16) . . ?
C85 C83 H83 107.7 . . ?
C84 C83 H83 107.7 . . ?
C84 C83 C85 111.45(19) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.46(16) . . ?
C55 C54 H54 119.8 . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.45(17) . . ?
C65 C64 H64 119.3 . . ?
F33 C17 C16 120.90(18) . . ?
F33 C17 C18 119.81(17) . . ?
C18 C17 C16 119.28(17) . . ?
C89 C88 H88 120.6 . . ?
C87 C88 C89 118.81(16) . . ?
C87 C88 H88 120.6 . . ?
F29 C26 C21 119.13(16) . . ?
F29 C26 C25 115.84(18) . . ?
C25 C26 C21 125.03(18) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 C56 122.49(16) . . ?
C54 C55 H55 118.8 . . ?
F27 C22 C21 120.88(18) . . ?
F27 C22 C23 115.22(18) . . ?
C23 C22 C21 123.9(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.45(16) . . ?
C51 C52 H52 119.8 . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.69(17) . . ?
C52 C51 H51 118.7 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C15 B8 C9 115.15(13) . . ?
C15 B8 C2 113.25(14) . . ?
C15 B8 C21 101.83(13) . . ?
C2 B8 C9 99.95(12) . . ?
C21 B8 C9 113.40(14) . . ?
C21 B8 C2 113.88(13) . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
F30 C25 C26 120.9(2) . . ?
F30 C25 C24 120.2(2) . . ?
C26 C25 C24 118.9(2) . . ?
F28 C23 C22 120.0(2) . . ?
F28 C23 C24 120.0(2) . . ?
C24 C23 C22 120.0(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F31 C24 C25 119.9(3) . . ?
F31 C24 C23 121.1(2) . . ?
C23 C24 C25 119.0(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
Cu1 N86 C91 C90 178.70(14) . . . . ?
Cu1 N86 C87 C88 -178.71(16) . . . . ?
Cu1 N93 C98 C97 -178.14(13) . . . . ?
Cu1 N93 C94 C95 178.56(14) . . . . ?
F39 C10 C9 C14 177.82(13) . . . . ?
F39 C10 C9 B8 8.4(2) . . . . ?
F39 C10 C11 F37 2.9(2) . . . . ?
F39 C10 C11 C12 -176.82(14) . . . . ?
F44 C7 C6 F45 0.9(2) . . . . ?
F44 C7 C6 C5 -178.68(15) . . . . ?
F44 C7 C2 C3 177.94(15) . . . . ?
F44 C7 C2 B8 6.2(2) . . . . ?
F34 C20 C19 F35 1.9(2) . . . . ?
F34 C20 C19 C18 -177.53(17) . . . . ?
F40 C14 C13 F41 0.1(2) . . . . ?
F40 C14 C13 C12 -179.80(15) . . . . ?
F37 C11 C12 F38 -1.6(2) . . . . ?
F37 C11 C12 C13 178.83(15) . . . . ?
F29 C26 C25 F30 -1.9(3) . . . . ?
F29 C26 C25 C24 178.5(2) . . . . ?
F45 C6 C5 F46 0.3(3) . . . . ?
F45 C6 C5 C4 -179.33(17) . . . . ?
F38 C12 C13 F41 0.5(2) . . . . ?
F38 C12 C13 C14 -179.62(15) . . . . ?
F46 C5 C4 F43 -0.7(3) . . . . ?
F46 C5 C4 C3 179.72(17) . . . . ?
F42 C3 C4 F43 -0.3(3) . . . . ?
F42 C3 C4 C5 179.31(17) . . . . ?
F32 C16 C17 F33 -0.3(3) . . . . ?
F32 C16 C17 C18 -179.22(19) . . . . ?
F35 C19 C18 F36 0.6(3) . . . . ?
F35 C19 C18 C17 -179.45(19) . . . . ?
F27 C22 C23 F28 -0.8(4) . . . . ?
F27 C22 C23 C24 179.3(3) . . . . ?
F36 C18 C17 F33 -0.1(3) . . . . ?
F36 C18 C17 C16 178.84(19) . . . . ?
N59 C60 C47 C48 -176.0(2) . . . . ?
N59 C60 C47 C56 3.8(4) . . . . ?
N59 C60 C61 N57 0.20(17) . . . . ?
N59 C60 C61 C49 177.37(13) . . . . ?
N59 C74 C75 C80 1.0(2) . . . . ?
N59 C74 C75 C76 178.92(14) . . . . ?
N59 C74 C79 C78 -179.71(15) . . . . ?
N59 C74 C79 C83 -3.0(2) . . . . ?
N57 C62 C67 C66 177.03(14) . . . . ?
N57 C62 C67 C71 -8.1(2) . . . . ?
N57 C62 C63 C68 3.4(2) . . . . ?
N57 C62 C63 C64 -178.05(15) . . . . ?
N57 C61 C49 C48 175.7(2) . . . . ?
N57 C61 C49 C50 -3.0(4) . . . . ?
N86 C91 C90 C89 0.1(3) . . . . ?
N86 C87 C88 C89 -0.1(3) . . . . ?
N93 C98 C97 C96 -0.5(3) . . . . ?
N93 C94 C95 C96 -0.2(3) . . . . ?
F30 C25 C24 F31 0.1(5) . . . . ?
F30 C25 C24 C23 179.9(3) . . . . ?
F28 C23 C24 F31 2.0(5) . . . . ?
F28 C23 C24 C25 -177.8(3) . . . . ?
C60 N59 C58 Cu1 179.31(11) . . . . ?
C60 N59 C58 N57 0.48(16) . . . . ?
C60 N59 C74 C75 103.20(17) . . . . ?
C60 N59 C74 C79 -77.5(2) . . . . ?
C60 C47 C48 C49 -0.57(18) . . . . ?
C60 C47 C48 C53 178.76(15) . . . . ?
C60 C47 C56 C55 -178.39(18) . . . . ?
C60 C61 C49 C48 0.12(18) . . . . ?
C60 C61 C49 C50 -178.6(2) . . . . ?
C58 N59 C60 C47 176.2(2) . . . . ?
C58 N59 C60 C61 -0.44(17) . . . . ?
C58 N59 C74 C75 -75.40(19) . . . . ?
C58 N59 C74 C79 103.94(17) . . . . ?
C58 N57 C62 C67 107.60(17) . . . . ?
C58 N57 C62 C63 -72.3(2) . . . . ?
C58 N57 C61 C60 0.10(17) . . . . ?
C58 N57 C61 C49 -175.6(2) . . . . ?
C74 N59 C60 C47 -2.5(3) . . . . ?
C74 N59 C60 C61 -179.19(14) . . . . ?
C74 N59 C58 Cu1 -1.9(2) . . . . ?
C74 N59 C58 N57 179.27(13) . . . . ?
C74 C75 C80 C82 -130.73(16) . . . . ?
C74 C75 C80 C81 105.93(17) . . . . ?
C74 C75 C76 C77 1.0(2) . . . . ?
C74 C79 C78 C77 0.6(3) . . . . ?
C74 C79 C83 C85 140.33(18) . . . . ?
C74 C79 C83 C84 -95.0(2) . . . . ?
C47 C60 C61 N57 -177.66(13) . . . . ?
C47 C60 C61 C49 -0.48(18) . . . . ?
C47 C48 C49 C61 0.30(18) . . . . ?
C47 C48 C49 C50 179.29(15) . . . . ?
C47 C48 C53 C54 0.0(3) . . . . ?
C47 C48 C53 C52 -179.54(16) . . . . ?
C47 C56 C55 C54 -0.7(3) . . . . ?
C62 N57 C58 Cu1 1.8(2) . . . . ?
C62 N57 C58 N59 -179.35(13) . . . . ?
C62 N57 C61 C60 179.11(14) . . . . ?
C62 N57 C61 C49 3.4(3) . . . . ?
C62 C67 C66 C65 1.8(2) . . . . ?
C62 C67 C71 C73 -82.79(19) . . . . ?
C62 C67 C71 C72 153.32(19) . . . . ?
C62 C63 C68 C70 -81.9(2) . . . . ?
C62 C63 C68 C69 150.1(2) . . . . ?
C62 C63 C64 C65 0.3(3) . . . . ?
C48 C47 C56 C55 1.3(2) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C48 C53 C54 C55 0.7(3) . . . . ?
C48 C53 C52 C51 0.3(3) . . . . ?
C99 C96 C97 C98 -179.69(16) . . . . ?
C99 C96 C95 C94 -179.96(16) . . . . ?
C10 C9 C14 F40 -179.61(14) . . . . ?
C10 C9 C14 C13 -0.5(2) . . . . ?
C10 C9 B8 C15 -54.1(2) . . . . ?
C10 C9 B8 C2 67.54(17) . . . . ?
C10 C9 B8 C21 -170.88(14) . . . . ?
C10 C11 C12 F38 178.16(14) . . . . ?
C10 C11 C12 C13 -1.4(2) . . . . ?
C7 C6 C5 F46 179.90(16) . . . . ?
C7 C6 C5 C4 0.3(3) . . . . ?
C7 C2 C3 F42 -178.16(15) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C7 C2 B8 C9 66.47(18) . . . . ?
C7 C2 B8 C15 -170.51(15) . . . . ?
C7 C2 B8 C21 -54.8(2) . . . . ?
C67 C62 C63 C68 -176.49(16) . . . . ?
C67 C62 C63 C64 2.1(2) . . . . ?
C67 C66 C65 C64 0.4(3) . . . . ?
C61 N57 C58 Cu1 -179.19(11) . . . . ?
C61 N57 C58 N59 -0.35(16) . . . . ?
C61 N57 C62 C67 -71.27(19) . . . . ?
C61 N57 C62 C63 108.84(17) . . . . ?
C61 C60 C47 C48 0.63(17) . . . . ?
C61 C60 C47 C56 -179.62(19) . . . . ?
C61 C49 C50 C51 178.8(2) . . . . ?
C49 C48 C53 C54 179.26(16) . . . . ?
C49 C48 C53 C52 -0.3(3) . . . . ?
C49 C50 C51 C52 -0.3(3) . . . . ?
C98 N93 C94 C95 -0.2(3) . . . . ?
C9 C10 C11 F37 -178.21(14) . . . . ?
C9 C10 C11 C12 2.1(2) . . . . ?
C9 C14 C13 F41 -179.03(15) . . . . ?
C9 C14 C13 C12 1.1(3) . . . . ?
C15 C20 C19 F35 -178.66(17) . . . . ?
C15 C20 C19 C18 1.9(3) . . . . ?
C15 C16 C17 F33 179.36(19) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C75 C74 C79 C78 -0.4(2) . . . . ?
C75 C74 C79 C83 176.30(16) . . . . ?
C11 C10 C9 C14 -1.0(2) . . . . ?
C11 C10 C9 B8 -170.44(15) . . . . ?
C11 C12 C13 F41 -179.92(15) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C97 C96 C95 C94 0.2(3) . . . . ?
C79 C74 C75 C80 -178.27(15) . . . . ?
C79 C74 C75 C76 -0.4(2) . . . . ?
C79 C78 C77 C76 0.0(3) . . . . ?
C14 C9 B8 C15 137.95(16) . . . . ?
C14 C9 B8 C2 -100.37(18) . . . . ?
C14 C9 B8 C21 21.2(2) . . . . ?
C91 N86 C87 C88 0.4(3) . . . . ?
C80 C75 C76 C77 178.94(16) . . . . ?
C94 N93 C98 C97 0.6(3) . . . . ?
C6 C7 C2 C3 -1.7(2) . . . . ?
C6 C7 C2 B8 -173.46(16) . . . . ?
C6 C5 C4 F43 178.90(17) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
C66 C67 C71 C73 91.89(19) . . . . ?
C66 C67 C71 C72 -32.0(3) . . . . ?
C66 C65 C64 C63 -1.5(3) . . . . ?
C20 C15 C16 F32 -179.12(17) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
C20 C15 B8 C9 -15.8(3) . . . . ?
C20 C15 B8 C2 -129.92(18) . . . . ?
C20 C15 B8 C21 107.38(19) . . . . ?
C20 C19 C18 F36 -179.96(18) . . . . ?
C20 C19 C18 C17 0.0(3) . . . . ?
C63 C62 C67 C66 -3.1(2) . . . . ?
C63 C62 C67 C71 171.83(16) . . . . ?
C2 C7 C6 F45 -179.40(16) . . . . ?
C2 C7 C6 C5 1.0(3) . . . . ?
C2 C3 C4 F43 -179.74(17) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C95 C96 C97 C98 0.1(2) . . . . ?
C56 C47 C48 C49 179.62(15) . . . . ?
C56 C47 C48 C53 -1.0(2) . . . . ?
C78 C79 C83 C85 -43.1(3) . . . . ?
C78 C79 C83 C84 81.6(2) . . . . ?
C78 C77 C76 C75 -0.8(3) . . . . ?
C92 C89 C90 C91 -179.49(18) . . . . ?
C92 C89 C88 C87 179.51(19) . . . . ?
C16 C15 C20 F34 177.03(16) . . . . ?
C16 C15 C20 C19 -2.4(3) . . . . ?
C16 C15 B8 C9 171.02(16) . . . . ?
C16 C15 B8 C2 56.9(2) . . . . ?
C16 C15 B8 C21 -65.85(19) . . . . ?
C53 C48 C49 C61 -179.03(16) . . . . ?
C53 C48 C49 C50 0.0(3) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
C53 C52 C51 C50 -0.1(3) . . . . ?
C90 C89 C88 C87 -0.2(3) . . . . ?
C76 C75 C80 C82 51.4(2) . . . . ?
C76 C75 C80 C81 -71.89(19) . . . . ?
C3 C2 B8 C9 -104.04(18) . . . . ?
C3 C2 B8 C15 19.0(2) . . . . ?
C3 C2 B8 C21 134.72(18) . . . . ?
C87 N86 C91 C90 -0.4(3) . . . . ?
C21 C26 C25 F30 177.6(2) . . . . ?
C21 C26 C25 C24 -2.0(4) . . . . ?
C21 C22 C23 F28 178.7(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C19 C18 C17 F33 -179.98(19) . . . . ?
C19 C18 C17 C16 -1.1(3) . . . . ?
C71 C67 C66 C65 -173.13(17) . . . . ?
C68 C63 C64 C65 178.84(18) . . . . ?
C83 C79 C78 C77 -176.12(19) . . . . ?
C54 C53 C52 C51 -179.2(2) . . . . ?
C64 C63 C68 C70 99.6(2) . . . . ?
C64 C63 C68 C69 -28.4(3) . . . . ?
C88 C89 C90 C91 0.2(3) . . . . ?
C26 C21 C22 F27 178.36(18) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
C26 C21 B8 C9 54.8(2) . . . . ?
C26 C21 B8 C15 -69.53(19) . . . . ?
C26 C21 B8 C2 168.20(16) . . . . ?
C26 C25 C24 F31 179.6(3) . . . . ?
C26 C25 C24 C23 -0.6(5) . . . . ?
C22 C21 C26 F29 -177.75(17) . . . . ?
C22 C21 C26 C25 2.8(3) . . . . ?
C22 C21 B8 C9 -131.55(19) . . . . ?
C22 C21 B8 C15 104.1(2) . . . . ?
C22 C21 B8 C2 -18.1(3) . . . . ?
C22 C23 C24 F31 -178.2(3) . . . . ?
C22 C23 C24 C25 2.0(5) . . . . ?
C52 C53 C54 C55 -179.8(2) . . . . ?
B8 C9 C14 F40 -11.0(2) . . . . ?
B8 C9 C14 C13 168.07(16) . . . . ?
B8 C15 C20 F34 3.4(3) . . . . ?
B8 C15 C20 C19 -175.99(17) . . . . ?
B8 C15 C16 F32 -4.9(3) . . . . ?
B8 C15 C16 C17 175.39(19) . . . . ?
B8 C2 C3 F42 -7.2(3) . . . . ?
B8 C2 C3 C4 172.27(17) . . . . ?
B8 C21 C26 F29 -3.2(3) . . . . ?
B8 C21 C26 C25 177.3(2) . . . . ?
B8 C21 C22 F27 4.4(3) . . . . ?
B8 C21 C22 C23 -175.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_NHC-Cu(I)-coordination-polymer-2
_database_code_depnum_ccdc_archive 'CCDC 2435085'
loop_
_audit_author_name
_audit_author_address
'Mingoo Jin'
;Hokkaido University
Japan
;
_audit_update_record             
;
2025-03-29 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H47 Cu N4, C32 H12 B F24'
_chemical_formula_sum            'C81 H59 B Cu F24 N4'
_chemical_formula_weight         1618.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F Cu'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.43416(5)
_cell_length_b                   19.85881(7)
_cell_length_c                   28.77729(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.4025(3)
_cell_angle_gamma                90
_cell_volume                     7663.85(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    86188
_cell_measurement_temperature    153
_cell_measurement_theta_max      76.4250
_cell_measurement_theta_min      2.2030
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            145062
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.575
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      153
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  23.00   0.50    0.27    --  -48.77  98.00 168.00  204
  2  ω    -14.00  25.00   0.50    0.27    --  -48.77  19.00  60.00   78
  3  ω    -14.00  25.00   0.50    0.27    --  -48.77  19.00 -60.00   78
  4  ω    -14.00  25.00   0.50    0.27    --  -48.77  19.00-120.00   78
  5  ω    -14.00  25.00   0.50    0.27    --  -48.77  19.00 -90.00   78
  6  ω    -14.00  25.00   0.50    0.27    --  -48.77  19.00-150.00   78
  7  ω    -14.00  25.00   0.50    0.27    --  -48.77  19.00-180.00   78
  8  ω     18.00  94.00   0.50    0.27    --   48.77-125.00-120.00  152
  9  ω     76.00 111.00   0.50    0.27    --  102.75-125.00-120.00   70
 10  ω     31.00 106.00   0.50    0.27    --  102.75 -99.00 -60.00  150
 11  ω     31.00 106.00   0.50    0.27    --  102.75 -98.00  61.00  150
 12  ω     31.00 108.00   0.50    0.27    --  102.75-107.00  56.31  154
 13  ω     31.00  69.00   0.50    0.27    --  102.75 -57.00 120.00   76
 14  ω     31.00  69.00   0.50    0.27    --  102.75 -57.00 150.00   76
 15  ω     31.00 106.00   0.50    0.27    --  102.75 -99.00 150.00  150
 16  ω     31.00  69.00   0.50    0.27    --  102.75 -57.00  30.00   76
 17  ω     34.00  69.00   0.50    0.27    --  102.75 -57.00  90.00   70
 18  ω     31.00  69.00   0.50    0.27    --  102.75 -57.00  60.00   76
 19  ω     95.00 175.00   0.50    0.27    --  102.75  19.00 -60.00  160
 20  ω    111.00 156.00   0.50    0.27    --  102.75  37.00 -30.00   90
 21  ω     95.00 175.00   0.50    0.27    --  102.75  19.00 -90.00  160
 22  ω     96.00 172.00   0.50    0.27    --  102.75  37.00-150.00  152
 23  ω     31.00  69.00   0.50    0.27    --  102.75 -57.00 -90.00   76
 24  ω     34.00  63.00   0.50    0.27    --  102.75 -57.00-120.00   58
 25  ω     34.00  93.00   0.50    0.27    --  102.75 -99.00-120.00  118
 26  ω     31.00  70.00   0.50    0.27    --  102.75-125.00-120.00   78
 27  ω     34.00  69.00   0.50    0.27    --  102.75 -57.00-150.00   70
 28  ω    -24.00  18.00   0.50    0.27    --   48.77 -19.00-120.00   84
 29  ω    -22.00  80.00   0.50    0.27    --   48.77 -98.00  61.00  204
 30  ω    -23.00  41.00   0.50    0.27    --   48.77 -37.00  60.00  128
 31  ω    -23.00  41.00   0.50    0.27    --   48.77 -37.00 120.00  128
 32  ω    108.00 133.00   0.50    0.27    --  102.75  98.00 168.00   50
 33  ω    -65.00 -30.00   0.50    0.27    -- -102.00  57.00  90.00   70
 34  ω    -65.00 -30.00   0.50    0.27    -- -102.00  57.00  30.00   70
 35  ω    -65.00 -30.00   0.50    0.27    -- -102.00  57.00 150.00   70
 36  ω   -111.00 -30.00   0.50    0.27    -- -102.00 125.00  90.00  162
 37  ω   -111.00 -30.00   0.50    0.27    -- -102.00 125.00 -30.00  162
 38  ω   -106.00 -30.00   0.50    0.27    -- -102.00  98.00 168.00  152
 39  ω   -174.00 -86.00   0.50    0.27    -- -102.00 -98.00  61.00  176
 40  ω   -174.00 -86.00   0.50    0.27    -- -102.00 -65.00 120.55  176
 41  ω   -174.00 -86.00   0.50    0.27    -- -102.00 -65.00 112.35  176
 42  ω   -174.00 -94.00   0.50    0.27    -- -102.00 -37.00 -30.00  160
 43  ω   -121.00 -74.00   0.50    0.27    --  -48.77-125.00-150.00   94
 44  ω   -174.00 -94.00   0.50    0.27    -- -102.00 -37.00  60.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1028072000
_diffrn_orient_matrix_UB_12      -0.0310740000
_diffrn_orient_matrix_UB_13      -0.0134578000
_diffrn_orient_matrix_UB_21      -0.0329981000
_diffrn_orient_matrix_UB_22      0.0663289000
_diffrn_orient_matrix_UB_23      -0.0240083000
_diffrn_orient_matrix_UB_31      0.0393074000
_diffrn_orient_matrix_UB_32      -0.0255409000
_diffrn_orient_matrix_UB_33      -0.0460157000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14298
_reflns_number_total             15890
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1073P)²+8.8436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C26(H26), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C44(H44), C113(H113), C49(H49), C53(H53), C5(H5), C55(H55),
 C65(H65), C101(H101), C112(H112), C11(H11), C42(H42), C59(H59), C51(H51),
 C109(H109), C61(H61), C105(H105), C102(H102), C104(H104), C110(H110), C33(H33),
  C63(H63), C57(H57), C6(H6), C9(H9), C32(H32), C21(H21), C10(H10), C7(H7),
 C19(H19), C20(H20), C31(H31)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C25(H25A,H25B,
 H25C), C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C24(H24A,
 H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27896(3) 0.66246(2) 0.63438(2) 0.04106(14) Uani 1 1 d . . . . .
N14 N 0.08204(16) 0.65333(11) 0.58462(8) 0.0377(5) Uani 1 1 d . . . . .
F75 F 0.06669(18) 0.29153(13) 0.72511(10) 0.0822(7) Uani 1 1 d . . . . .
N12 N 0.19124(17) 0.69727(11) 0.54119(8) 0.0393(5) Uani 1 1 d . . . . .
F89 F 0.6518(2) -0.05368(12) 0.59292(9) 0.0840(7) Uani 1 1 d . . . . .
N108 N 0.30584(17) 0.59508(12) 0.68691(8) 0.0427(5) Uani 1 1 d . . . . .
F90 F 0.6003(3) 0.01099(12) 0.53751(8) 0.0903(8) Uani 1 1 d . . . . .
F93 F 0.2724(2) -0.11491(12) 0.71949(11) 0.0930(8) Uani 1 1 d . . . . .
N100 N 0.60391(18) 0.22623(12) 0.84655(8) 0.0424(5) Uani 1 1 d . . . . .
F67 F 0.1895(2) 0.06093(13) 0.48003(8) 0.0910(8) Uani 1 1 d . . . . .
F91 F 0.4984(2) -0.05072(13) 0.57181(11) 0.0960(9) Uani 1 1 d . . . . .
F68 F 0.2900(3) 0.14178(19) 0.49606(9) 0.1099(11) Uani 1 1 d . . . . .
F97 F 0.4161(2) 0.1311(2) 0.87166(10) 0.1256(14) Uani 1 1 d . . . . .
F69 F 0.1341(3) 0.15960(15) 0.48641(9) 0.1062(11) Uani 1 1 d . . . . .
C13 C 0.1810(2) 0.67073(13) 0.58450(9) 0.0386(5) Uani 1 1 d . . . . .
C16 C 0.1019(2) 0.69605(14) 0.51511(10) 0.0412(6) Uani 1 1 d . . . . .
F98 F 0.2892(3) 0.08220(18) 0.88912(10) 0.1261(14) Uani 1 1 d . . . . .
C15 C 0.0332(2) 0.66912(13) 0.54269(9) 0.0391(6) Uani 1 1 d . . . . .
C4 C -0.0659(2) 0.67098(14) 0.51859(10) 0.0421(6) Uani 1 1 d . . . . .
C45 C 0.3206(2) 0.08355(15) 0.80971(10) 0.0435(6) Uani 1 1 d . . . . .
F94 F 0.1610(2) -0.09323(15) 0.76579(14) 0.1194(12) Uani 1 1 d . . . . .
C46 C 0.33580(19) 0.12015(14) 0.76943(10) 0.0408(6) Uani 1 1 d . . . . .
H46 H 0.351586 0.166671 0.772090 0.049 Uiso 1 1 calc R U . . .
F76 F 0.1056(3) 0.39131(16) 0.70793(15) 0.1391(16) Uani 1 1 d . . . . .
F77 F 0.1617(3) 0.3483(2) 0.77119(11) 0.1236(12) Uani 1 1 d . . . . .
F71 F -0.08592(19) 0.0501(2) 0.60374(12) 0.1280(13) Uani 1 1 d . . . . .
C2 C 0.0546(2) 0.71675(13) 0.47063(10) 0.0426(6) Uani 1 1 d . . . . .
C29 C 0.03666(19) 0.62463(14) 0.62415(9) 0.0379(5) Uani 1 1 d . . . . .
C111 C 0.3566(2) 0.49394(14) 0.75165(10) 0.0440(6) Uani 1 1 d . . . . .
F99 F 0.2775(3) 0.17395(18) 0.85612(10) 0.1396(17) Uani 1 1 d . . . . .
C34 C 0.0197(2) 0.55572(15) 0.62440(10) 0.0439(6) Uani 1 1 d . . . . .
C17 C 0.2818(2) 0.72564(15) 0.52540(10) 0.0445(6) Uani 1 1 d . . . . .
C44 C 0.2968(2) 0.01573(16) 0.80760(11) 0.0488(7) Uani 1 1 d . . . . .
H44 H 0.285294 -0.008993 0.835029 0.059 Uiso 1 1 calc R U . . .
C41 C 0.32864(19) 0.09086(14) 0.72543(10) 0.0412(6) Uani 1 1 d . . . . .
C48 C 0.4542(2) 0.11127(15) 0.65915(10) 0.0461(6) Uani 1 1 d . . . . .
C103 C 0.4770(2) 0.33115(14) 0.81634(11) 0.0449(6) Uani 1 1 d . . . . .
C3 C -0.0473(2) 0.70071(13) 0.47514(10) 0.0434(6) Uani 1 1 d . . . . .
C113 C 0.4001(2) 0.57385(15) 0.69450(12) 0.0490(7) Uani 1 1 d . . . . .
H113 H 0.450137 0.594379 0.677335 0.059 Uiso 1 1 calc R U . . .
C49 C 0.4702(2) 0.05822(15) 0.62841(11) 0.0497(7) Uani 1 1 d . . . . .
H49 H 0.415067 0.031411 0.617521 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5395(2) 0.14637(16) 0.67533(11) 0.0485(6) Uani 1 1 d . . . . .
H53 H 0.533178 0.180417 0.698156 0.058 Uiso 1 1 calc R U . . .
F95 F 0.3060(4) -0.12567(14) 0.79113(14) 0.1532(19) Uani 1 1 d . . . . .
C107 C 0.3865(2) 0.43810(15) 0.78062(11) 0.0497(7) Uani 1 1 d . . . . .
C5 C -0.1611(2) 0.65383(17) 0.52791(12) 0.0528(7) Uani 1 1 d . . . . .
H5 H -0.175495 0.633426 0.556604 0.063 Uiso 1 1 calc R U . . .
C55 C 0.2512(2) 0.24068(15) 0.70388(10) 0.0483(7) Uani 1 1 d . . . . .
H55 H 0.209801 0.211322 0.720254 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2904(2) -0.01504(15) 0.76424(11) 0.0481(7) Uani 1 1 d . . . . .
F72 F -0.0301(2) 0.0531(3) 0.67171(12) 0.1432(17) Uani 1 1 d . . . . .
C54 C 0.3308(2) 0.21315(15) 0.68098(10) 0.0456(6) Uani 1 1 d . . . . .
C65 C 0.1630(2) 0.08296(17) 0.64871(12) 0.0516(7) Uani 1 1 d . . . . .
H65 H 0.151819 0.076020 0.680643 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2302(3) 0.30967(16) 0.70363(11) 0.0518(7) Uani 1 1 d . . . . .
C101 C 0.5460(2) 0.25815(15) 0.87573(10) 0.0468(6) Uani 1 1 d . . . . .
H101 H 0.549177 0.244432 0.907406 0.056 Uiso 1 1 calc R U . . .
C112 C 0.4282(2) 0.52431(16) 0.72557(12) 0.0501(7) Uani 1 1 d . . . . .
H112 H 0.496051 0.510735 0.729314 0.060 Uiso 1 1 calc R U . . .
C11 C 0.0829(3) 0.74514(16) 0.43007(11) 0.0549(8) Uani 1 1 d . . . . .
H11 H 0.150704 0.755818 0.425923 0.066 Uiso 1 1 calc R U . . .
C60 C 0.2545(2) 0.10889(15) 0.63690(11) 0.0475(6) Uani 1 1 d . . . . .
C96 C 0.3258(2) 0.11837(19) 0.85595(11) 0.0529(7) Uani 1 1 d . . . . .
F81 F 0.4518(4) 0.3579(2) 0.59301(14) 0.188(3) Uani 1 1 d . . . . .
C42 C 0.3074(2) 0.02142(15) 0.72423(11) 0.0455(6) Uani 1 1 d . . . . .
H42 H 0.304674 -0.001272 0.695125 0.055 Uiso 1 1 calc R U . . .
C52 C 0.6337(2) 0.13340(17) 0.65931(11) 0.0511(7) Uani 1 1 d . . . . .
C106 C 0.4221(2) 0.38885(16) 0.79963(11) 0.0504(7) Uani 1 1 d . . . . .
C59 C 0.3886(2) 0.25990(16) 0.65738(10) 0.0481(6) Uani 1 1 d . . . . .
H59 H 0.442380 0.243854 0.640434 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6466(3) 0.08174(17) 0.62789(12) 0.0548(7) Uani 1 1 d . . . . .
H51 H 0.710297 0.072702 0.616614 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2920(3) 0.79575(16) 0.52620(12) 0.0534(7) Uani 1 1 d . . . . .
C109 C 0.2373(2) 0.56729(16) 0.71282(11) 0.0500(7) Uani 1 1 d . . . . .
H109 H 0.170230 0.582314 0.708525 0.060 Uiso 1 1 calc R U . . .
C50 C 0.5641(3) 0.04358(16) 0.61334(11) 0.0516(7) Uani 1 1 d . . . . .
C61 C 0.2644(3) 0.12026(16) 0.58918(11) 0.0512(7) Uani 1 1 d . . . . .
H61 H 0.324620 0.139209 0.579404 0.061 Uiso 1 1 calc R U . . .
C105 C 0.5951(3) 0.24473(17) 0.80176(11) 0.0525(7) Uani 1 1 d . . . . .
H105 H 0.633139 0.221323 0.780120 0.063 Uiso 1 1 calc R U . . .
C102 C 0.4817(2) 0.30996(16) 0.86241(11) 0.0504(7) Uani 1 1 d . . . . .
H102 H 0.441474 0.330698 0.884394 0.060 Uiso 1 1 calc R U . . .
C104 C 0.5335(3) 0.29616(17) 0.78560(11) 0.0552(8) Uani 1 1 d . . . . .
H104 H 0.529716 0.307592 0.753486 0.066 Uiso 1 1 calc R U . . .
F79 F 0.3917(3) 0.43531(18) 0.62480(16) 0.1400(15) Uani 1 1 d . . . . .
C64 C 0.0870(2) 0.06680(18) 0.61529(13) 0.0570(8) Uani 1 1 d . . . . .
C62 C 0.1886(3) 0.10459(16) 0.55576(11) 0.0550(8) Uani 1 1 d . . . . .
C110 C 0.2595(2) 0.51769(17) 0.74559(12) 0.0540(7) Uani 1 1 d . . . . .
H110 H 0.208782 0.500064 0.763767 0.065 Uiso 1 1 calc R U . . .
C58 C 0.3695(3) 0.32884(16) 0.65809(11) 0.0509(7) Uani 1 1 d . . . . .
C18 C 0.3529(3) 0.68134(19) 0.50945(11) 0.0548(7) Uani 1 1 d . . . . .
C33 C -0.0216(2) 0.5290(2) 0.66383(13) 0.0639(10) Uani 1 1 d . . . . .
H33 H -0.034059 0.481996 0.665630 0.077 Uiso 1 1 calc R U . . .
C63 C 0.1003(3) 0.07787(18) 0.56867(12) 0.0596(9) Uani 1 1 d . . . . .
H63 H 0.048834 0.067074 0.545821 0.072 Uiso 1 1 calc R U . . .
C8 C -0.1216(3) 0.71372(16) 0.44049(11) 0.0529(7) Uani 1 1 d . . . . .
C57 C 0.2906(3) 0.35385(17) 0.68067(11) 0.0556(8) Uani 1 1 d . . . . .
H57 H 0.277304 0.400842 0.680623 0.067 Uiso 1 1 calc R U . . .
F80 F 0.5109(3) 0.3933(3) 0.65779(15) 0.163(2) Uani 1 1 d . . . . .
C6 C -0.2381(3) 0.6677(2) 0.49292(14) 0.0654(10) Uani 1 1 d . . . . .
H6 H -0.304913 0.656534 0.498916 0.079 Uiso 1 1 calc R U . . .
C38 C 0.0459(3) 0.51131(16) 0.58425(13) 0.0600(8) Uani 1 1 d . . . . .
H38 H 0.055901 0.541640 0.557188 0.072 Uiso 1 1 calc R U . . .
C82 C 0.7194(3) 0.1778(2) 0.67384(13) 0.0607(8) Uani 1 1 d . . . . .
C74 C 0.1419(3) 0.33516(19) 0.72656(15) 0.0692(10) Uani 1 1 d . . . . .
C30 C 0.0109(3) 0.66729(19) 0.65977(12) 0.0596(9) Uani 1 1 d . . . . .
C9 C -0.0894(3) 0.74364(18) 0.39920(12) 0.0628(9) Uani 1 1 d . . . . .
H9 H -0.137081 0.753677 0.374445 0.075 Uiso 1 1 calc R U . . .
C78 C 0.4350(3) 0.37541(19) 0.63337(13) 0.0623(9) Uani 1 1 d . . . . .
C32 C -0.0444(3) 0.5704(3) 0.70013(13) 0.0826(15) Uani 1 1 d . . . . .
H32 H -0.071222 0.551484 0.727016 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3807(3) 0.8215(2) 0.50934(14) 0.0692(10) Uani 1 1 d . . . . .
H21 H 0.390869 0.868766 0.508517 0.083 Uiso 1 1 calc R U . . .
C10 C 0.0076(3) 0.75810(19) 0.39444(12) 0.0652(9) Uani 1 1 d . . . . .
H10 H 0.026331 0.777727 0.366144 0.078 Uiso 1 1 calc R U . . .
C7 C -0.2197(3) 0.69640(19) 0.45127(13) 0.0643(9) Uani 1 1 d . . . . .
H7 H -0.273606 0.704878 0.429150 0.077 Uiso 1 1 calc R U . . .
C88 C 0.5780(3) -0.01174(18) 0.57893(13) 0.0615(9) Uani 1 1 d . . . . .
F73 F -0.0004(3) -0.02971(19) 0.6333(3) 0.199(3) Uani 1 1 d . . . . .
C19 C 0.4400(3) 0.7102(2) 0.49408(14) 0.0719(11) Uani 1 1 d . . . . .
H19 H 0.491094 0.682017 0.483491 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2145(3) 0.84206(17) 0.54452(16) 0.0665(10) Uani 1 1 d . . . . .
H26 H 0.155427 0.813557 0.550751 0.080 Uiso 1 1 calc R U . . .
C92 C 0.2578(3) -0.08684(19) 0.76102(16) 0.0706(10) Uani 1 1 d . . . . .
C66 C 0.2029(3) 0.1168(2) 0.50482(13) 0.0664(10) Uani 1 1 d . . . . .
C23 C 0.3377(3) 0.6053(2) 0.50816(14) 0.0651(9) Uani 1 1 d . . . . .
H23 H 0.271766 0.596535 0.521423 0.078 Uiso 1 1 calc R U . . .
C70 C -0.0061(3) 0.0358(3) 0.63000(17) 0.0762(11) Uani 1 1 d . . . . .
C20 C 0.4527(3) 0.7791(3) 0.49407(14) 0.0788(13) Uani 1 1 d . . . . .
H20 H 0.512379 0.797583 0.483316 0.095 Uiso 1 1 calc R U . . .
C31 C -0.0290(3) 0.6376(3) 0.69792(14) 0.0829(14) Uani 1 1 d . . . . .
H31 H -0.046024 0.665146 0.723257 0.099 Uiso 1 1 calc R U . . .
B47 B 0.3434(3) 0.13093(17) 0.67637(12) 0.0447(7) Uani 1 1 d . . . . .
C40 C 0.1430(4) 0.4747(2) 0.59473(17) 0.0817(12) Uani 1 1 d . . . . .
H40A H 0.196060 0.507395 0.602308 0.122 Uiso 1 1 calc R U . . .
H40B H 0.159696 0.448379 0.567436 0.122 Uiso 1 1 calc R U . . .
H40C H 0.136262 0.444364 0.621245 0.122 Uiso 1 1 calc R U . . .
C28 C 0.2491(4) 0.8737(3) 0.58992(18) 0.0976(16) Uani 1 1 d . . . . .
H28A H 0.270238 0.838477 0.612202 0.146 Uiso 1 1 calc R U . . .
H28B H 0.194329 0.899589 0.602178 0.146 Uiso 1 1 calc R U . . .
H28C H 0.305340 0.903841 0.585060 0.146 Uiso 1 1 calc R U . . .
C39 C -0.0381(4) 0.4628(3) 0.5693(2) 0.112(2) Uani 1 1 d . . . . .
H39A H -0.046305 0.429624 0.594004 0.169 Uiso 1 1 calc R U . . .
H39B H -0.021629 0.439599 0.540716 0.169 Uiso 1 1 calc R U . . .
H39C H -0.100315 0.488050 0.563638 0.169 Uiso 1 1 calc R U . . .
C25 C 0.3298(5) 0.5790(3) 0.4587(2) 0.119(2) Uani 1 1 d . . . . .
H25A H 0.283952 0.607531 0.439626 0.179 Uiso 1 1 calc R U . . .
H25B H 0.304443 0.532715 0.458517 0.179 Uiso 1 1 calc R U . . .
H25C H 0.395752 0.579728 0.445900 0.179 Uiso 1 1 calc R U . . .
C35 C 0.0239(5) 0.7436(2) 0.6563(2) 0.114(2) Uani 1 1 d . . . . .
C37 C 0.0949(4) 0.7723(3) 0.6915(2) 0.1007(17) Uani 1 1 d . . . . .
H37A H 0.072405 0.762885 0.722585 0.151 Uiso 1 1 calc R U . . .
H37B H 0.099113 0.821096 0.686938 0.151 Uiso 1 1 calc R U . . .
H37C H 0.160731 0.752085 0.688387 0.151 Uiso 1 1 calc R U . . .
C27 C 0.1791(5) 0.8948(3) 0.5097(2) 0.113(2) Uani 1 1 d . . . . .
H27A H 0.232957 0.927043 0.505238 0.170 Uiso 1 1 calc R U . . .
H27B H 0.121564 0.918604 0.521230 0.170 Uiso 1 1 calc R U . . .
H27C H 0.159612 0.873179 0.479911 0.170 Uiso 1 1 calc R U . . .
C36 C -0.0572(6) 0.7794(3) 0.6366(3) 0.131(3) Uani 1 1 d . . . . .
H36A H -0.078915 0.759091 0.606695 0.196 Uiso 1 1 calc R U . . .
H36B H -0.037571 0.826281 0.631746 0.196 Uiso 1 1 calc R U . . .
H36C H -0.112014 0.777996 0.657590 0.196 Uiso 1 1 calc R U . . .
C24 C 0.4145(6) 0.5682(3) 0.5386(3) 0.146(3) Uani 1 1 d . . . . .
H24A H 0.479721 0.571867 0.525235 0.220 Uiso 1 1 calc R U . . .
H24B H 0.395661 0.520686 0.540531 0.220 Uiso 1 1 calc R U . . .
H24C H 0.418196 0.588009 0.569860 0.220 Uiso 1 1 calc R U . . .
F1 F 0.7209(3) 0.2000(3) 0.71406(12) 0.165(2) Uani 1 1 d . . . . .
F2 F 0.7268(4) 0.2294(3) 0.64736(16) 0.181(2) Uani 1 1 d . . . . .
F3 F 0.8051(3) 0.1525(3) 0.6682(3) 0.211(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N108 2.035(2) . ?
Cu1 N100 2.068(2) 2_656 ?
Cu1 C13 1.896(3) . ?
N14 C13 1.374(3) . ?
N14 C15 1.375(3) . ?
N14 C29 1.440(3) . ?
F75 C74 1.330(5) . ?
N12 C13 1.368(3) . ?
N12 C16 1.378(3) . ?
N12 C17 1.438(4) . ?
F89 C88 1.339(4) . ?
N108 C113 1.340(4) . ?
N108 C109 1.338(4) . ?
F90 C88 1.326(4) . ?
F93 C92 1.344(5) . ?
N100 C101 1.338(4) . ?
N100 C105 1.339(4) . ?
F67 C66 1.325(4) . ?
F91 C88 1.326(5) . ?
F68 C66 1.309(5) . ?
F97 C96 1.295(4) . ?
F69 C66 1.342(5) . ?
C16 C15 1.362(4) . ?
C16 C2 1.454(4) . ?
F98 C96 1.313(4) . ?
C15 C4 1.465(4) . ?
C4 C3 1.419(4) . ?
C4 C5 1.365(4) . ?
C45 C46 1.394(4) . ?
C45 C44 1.385(4) . ?
C45 C96 1.498(4) . ?
F94 C92 1.323(5) . ?
C46 H46 0.9500 . ?
C46 C41 1.391(4) . ?
F76 C74 1.318(5) . ?
F77 C74 1.322(5) . ?
F71 C70 1.306(5) . ?
C2 C3 1.418(4) . ?
C2 C11 1.370(4) . ?
C29 C34 1.388(4) . ?
C29 C30 1.389(4) . ?
C111 C107 1.430(4) . ?
C111 C112 1.392(4) . ?
C111 C110 1.388(4) . ?
F99 C96 1.280(4) . ?
C34 C33 1.397(4) . ?
C34 C38 1.512(5) . ?
C17 C22 1.399(4) . ?
C17 C18 1.396(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(5) . ?
C41 C42 1.408(4) . ?
C41 B47 1.643(4) . ?
C48 C49 1.400(4) . ?
C48 C53 1.397(4) . ?
C48 B47 1.644(4) . ?
C103 C106 1.430(4) . ?
C103 C102 1.389(4) . ?
C103 C104 1.386(5) . ?
C3 C8 1.393(4) . ?
C113 H113 0.9500 . ?
C113 C112 1.368(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.396(4) . ?
F95 C92 1.303(5) . ?
C107 C106 1.206(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.400(4) . ?
C55 C56 1.399(4) . ?
C43 C42 1.391(4) . ?
C43 C92 1.493(5) . ?
F72 C70 1.307(6) . ?
C54 C59 1.410(4) . ?
C54 B47 1.648(4) . ?
C65 H65 0.9500 . ?
C65 C60 1.393(5) . ?
C65 C64 1.397(4) . ?
C56 C57 1.389(5) . ?
C56 C74 1.480(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(4) . ?
C112 H112 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.420(5) . ?
C60 C61 1.406(4) . ?
C60 B47 1.658(4) . ?
F81 C78 1.246(5) . ?
C42 H42 0.9500 . ?
C52 C51 1.385(5) . ?
C52 C82 1.490(5) . ?
C59 H59 0.9500 . ?
C59 C58 1.394(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.386(5) . ?
C22 C21 1.408(5) . ?
C22 C26 1.507(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.384(4) . ?
C50 C88 1.498(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(4) . ?
C105 H105 0.9500 . ?
C105 C104 1.378(4) . ?
C102 H102 0.9500 . ?
C104 H104 0.9500 . ?
F79 C78 1.340(5) . ?
C64 C63 1.381(5) . ?
C64 C70 1.479(6) . ?
C62 C63 1.370(5) . ?
C62 C66 1.509(5) . ?
C110 H110 0.9500 . ?
C58 C57 1.369(5) . ?
C58 C78 1.487(5) . ?
C18 C19 1.398(5) . ?
C18 C23 1.524(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(7) . ?
C63 H63 0.9500 . ?
C8 C9 1.419(5) . ?
C8 C7 1.415(5) . ?
C57 H57 0.9500 . ?
F80 C78 1.254(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(6) . ?
C38 H38 1.0000 . ?
C38 C40 1.508(6) . ?
C38 C39 1.526(6) . ?
C82 F1 1.238(5) . ?
C82 F2 1.284(6) . ?
C82 F3 1.276(5) . ?
C30 C31 1.382(7) . ?
C30 C35 1.530(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.354(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.374(7) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
F73 C70 1.306(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(7) . ?
C26 H26 1.0000 . ?
C26 C28 1.499(7) . ?
C26 C27 1.508(6) . ?
C23 H23 1.0000 . ?
C23 C25 1.514(6) . ?
C23 C24 1.506(7) . ?
C20 H20 0.9500 . ?
C31 H31 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 C37 1.464(6) . ?
C35 C36 1.392(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N108 Cu1 N100 96.13(9) . 2_656 ?
C13 Cu1 N108 134.75(10) . . ?
C13 Cu1 N100 129.10(10) . 2_656 ?
C13 N14 C15 110.6(2) . . ?
C13 N14 C29 123.8(2) . . ?
C15 N14 C29 125.5(2) . . ?
C13 N12 C16 111.0(2) . . ?
C13 N12 C17 124.8(2) . . ?
C16 N12 C17 124.1(2) . . ?
C113 N108 Cu1 116.9(2) . . ?
C109 N108 Cu1 125.98(19) . . ?
C109 N108 C113 117.0(2) . . ?
C101 N100 Cu1 125.82(19) . 2_646 ?
C101 N100 C105 116.9(2) . . ?
C105 N100 Cu1 116.5(2) . 2_646 ?
N14 C13 Cu1 127.2(2) . . ?
N12 C13 Cu1 128.4(2) . . ?
N12 C13 N14 104.4(2) . . ?
N12 C16 C2 142.7(3) . . ?
C15 C16 N12 106.8(2) . . ?
C15 C16 C2 110.4(2) . . ?
N14 C15 C4 142.6(3) . . ?
C16 C15 N14 107.2(2) . . ?
C16 C15 C4 110.0(2) . . ?
C3 C4 C15 103.0(2) . . ?
C5 C4 C15 137.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
C46 C45 C96 119.8(3) . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 C96 119.1(3) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 C45 122.2(3) . . ?
C41 C46 H46 118.9 . . ?
C3 C2 C16 103.3(2) . . ?
C11 C2 C16 137.5(3) . . ?
C11 C2 C3 119.2(3) . . ?
C34 C29 N14 118.2(2) . . ?
C34 C29 C30 123.3(3) . . ?
C30 C29 N14 118.5(3) . . ?
C112 C111 C107 118.1(3) . . ?
C110 C111 C107 124.4(3) . . ?
C110 C111 C112 117.4(3) . . ?
C29 C34 C33 116.9(3) . . ?
C29 C34 C38 121.7(3) . . ?
C33 C34 C38 121.4(3) . . ?
C22 C17 N12 117.9(3) . . ?
C18 C17 N12 117.7(3) . . ?
C18 C17 C22 124.3(3) . . ?
C45 C44 H44 121.0 . . ?
C45 C44 C43 118.0(3) . . ?
C43 C44 H44 121.0 . . ?
C46 C41 C42 115.8(3) . . ?
C46 C41 B47 125.0(3) . . ?
C42 C41 B47 119.2(3) . . ?
C49 C48 B47 123.0(3) . . ?
C53 C48 C49 115.6(3) . . ?
C53 C48 B47 121.4(3) . . ?
C102 C103 C106 123.9(3) . . ?
C104 C103 C106 118.5(3) . . ?
C104 C103 C102 117.5(3) . . ?
C2 C3 C4 113.3(2) . . ?
C8 C3 C4 123.5(3) . . ?
C8 C3 C2 123.2(3) . . ?
N108 C113 H113 118.1 . . ?
N108 C113 C112 123.7(3) . . ?
C112 C113 H113 118.1 . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.0(3) . . ?
C50 C49 H49 119.0 . . ?
C48 C53 H53 118.7 . . ?
C52 C53 C48 122.6(3) . . ?
C52 C53 H53 118.7 . . ?
C106 C107 C111 169.5(4) . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.5(3) . . ?
C6 C5 H5 121.3 . . ?
C54 C55 H55 118.7 . . ?
C56 C55 H55 118.7 . . ?
C56 C55 C54 122.7(3) . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 C92 118.6(3) . . ?
C42 C43 C92 120.5(3) . . ?
C55 C54 C59 115.3(3) . . ?
C55 C54 B47 120.6(3) . . ?
C59 C54 B47 123.5(3) . . ?
C60 C65 H65 118.8 . . ?
C60 C65 C64 122.4(3) . . ?
C64 C65 H65 118.8 . . ?
C55 C56 C74 120.0(3) . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 C74 120.1(3) . . ?
N100 C101 H101 118.1 . . ?
N100 C101 C102 123.8(3) . . ?
C102 C101 H101 118.1 . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.4(3) . . ?
C113 C112 H112 120.3 . . ?
C2 C11 H11 121.0 . . ?
C2 C11 C10 117.9(3) . . ?
C10 C11 H11 121.0 . . ?
C65 C60 C61 115.7(3) . . ?
C65 C60 B47 122.7(3) . . ?
C61 C60 B47 121.4(3) . . ?
F97 C96 F98 103.7(3) . . ?
F97 C96 C45 113.2(3) . . ?
F98 C96 C45 113.2(3) . . ?
F99 C96 F97 107.1(4) . . ?
F99 C96 F98 104.9(4) . . ?
F99 C96 C45 113.9(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(3) . . ?
C43 C42 H42 118.9 . . ?
C53 C52 C82 119.9(3) . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 C82 119.8(3) . . ?
C107 C106 C103 170.1(4) . . ?
C54 C59 H59 118.9 . . ?
C58 C59 C54 122.2(3) . . ?
C58 C59 H59 118.9 . . ?
C52 C51 H51 120.9 . . ?
C52 C51 C50 118.2(3) . . ?
C50 C51 H51 120.9 . . ?
C17 C22 C21 116.1(3) . . ?
C17 C22 C26 122.9(3) . . ?
C21 C22 C26 121.0(3) . . ?
N108 C109 H109 118.5 . . ?
N108 C109 C110 123.1(3) . . ?
C110 C109 H109 118.5 . . ?
C49 C50 C88 120.7(3) . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 C88 118.2(3) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 122.0(3) . . ?
C62 C61 H61 119.0 . . ?
N100 C105 H105 118.5 . . ?
N100 C105 C104 123.0(3) . . ?
C104 C105 H105 118.5 . . ?
C103 C102 H102 120.6 . . ?
C101 C102 C103 118.8(3) . . ?
C101 C102 H102 120.6 . . ?
C103 C104 H104 120.1 . . ?
C105 C104 C103 119.8(3) . . ?
C105 C104 H104 120.1 . . ?
C65 C64 C70 119.6(3) . . ?
C63 C64 C65 120.0(3) . . ?
C63 C64 C70 120.3(3) . . ?
C61 C62 C66 120.3(4) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 C66 119.2(3) . . ?
C111 C110 H110 120.3 . . ?
C109 C110 C111 119.4(3) . . ?
C109 C110 H110 120.3 . . ?
C59 C58 C78 119.3(3) . . ?
C57 C58 C59 120.8(3) . . ?
C57 C58 C78 119.9(3) . . ?
C17 C18 C19 116.6(3) . . ?
C17 C18 C23 122.6(3) . . ?
C19 C18 C23 120.8(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C64 C63 H63 120.4 . . ?
C62 C63 C64 119.3(3) . . ?
C62 C63 H63 120.4 . . ?
C3 C8 C9 115.9(3) . . ?
C3 C8 C7 115.9(3) . . ?
C7 C8 C9 128.3(3) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(3) . . ?
C7 C6 H6 118.7 . . ?
C34 C38 H38 107.0 . . ?
C34 C38 C39 112.4(4) . . ?
C40 C38 C34 111.5(3) . . ?
C40 C38 H38 107.0 . . ?
C40 C38 C39 111.6(4) . . ?
C39 C38 H38 107.0 . . ?
F1 C82 C52 116.2(3) . . ?
F1 C82 F2 105.9(5) . . ?
F1 C82 F3 107.2(5) . . ?
F2 C82 C52 113.0(4) . . ?
F3 C82 C52 114.7(3) . . ?
F3 C82 F2 97.9(5) . . ?
F75 C74 C56 113.0(3) . . ?
F76 C74 F75 106.0(4) . . ?
F76 C74 F77 106.0(4) . . ?
F76 C74 C56 113.3(3) . . ?
F77 C74 F75 105.6(3) . . ?
F77 C74 C56 112.4(4) . . ?
C29 C30 C35 121.5(4) . . ?
C31 C30 C29 116.8(4) . . ?
C31 C30 C35 121.6(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
F81 C78 F79 100.1(4) . . ?
F81 C78 C58 114.7(3) . . ?
F81 C78 F80 114.6(5) . . ?
F79 C78 C58 112.2(3) . . ?
F80 C78 F79 100.4(4) . . ?
F80 C78 C58 113.1(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C11 C10 H10 118.7 . . ?
C9 C10 C11 122.6(3) . . ?
C9 C10 H10 118.7 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
F89 C88 C50 112.1(3) . . ?
F90 C88 F89 106.2(3) . . ?
F90 C88 F91 106.5(3) . . ?
F90 C88 C50 112.8(3) . . ?
F91 C88 F89 105.0(3) . . ?
F91 C88 C50 113.6(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.6 . . ?
C22 C26 H26 106.8 . . ?
C22 C26 C27 112.9(4) . . ?
C28 C26 C22 112.1(3) . . ?
C28 C26 H26 106.8 . . ?
C28 C26 C27 110.9(4) . . ?
C27 C26 H26 106.8 . . ?
F93 C92 C43 113.2(3) . . ?
F94 C92 F93 104.4(3) . . ?
F94 C92 C43 111.8(3) . . ?
F95 C92 F93 104.7(4) . . ?
F95 C92 F94 109.1(4) . . ?
F95 C92 C43 113.1(3) . . ?
F67 C66 F69 104.4(3) . . ?
F67 C66 C62 111.6(3) . . ?
F68 C66 F67 108.0(4) . . ?
F68 C66 F69 106.6(4) . . ?
F68 C66 C62 114.5(3) . . ?
F69 C66 C62 111.1(3) . . ?
C18 C23 H23 106.5 . . ?
C25 C23 C18 111.5(4) . . ?
C25 C23 H23 106.5 . . ?
C24 C23 C18 112.6(4) . . ?
C24 C23 H23 106.5 . . ?
C24 C23 C25 112.7(5) . . ?
F71 C70 F72 103.6(4) . . ?
F71 C70 C64 115.0(4) . . ?
F71 C70 F73 107.6(5) . . ?
F72 C70 C64 114.4(4) . . ?
F73 C70 F72 102.2(5) . . ?
F73 C70 C64 112.9(4) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.7(4) . . ?
C32 C31 H31 119.2 . . ?
C41 B47 C48 107.6(2) . . ?
C41 B47 C54 113.1(2) . . ?
C41 B47 C60 110.0(2) . . ?
C48 B47 C54 111.0(3) . . ?
C48 B47 C60 111.1(2) . . ?
C54 B47 C60 104.1(2) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C37 C35 C30 114.4(5) . . ?
C36 C35 C30 116.3(4) . . ?
C36 C35 C37 123.0(5) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N108 C113 C112 -173.9(3) . . . . ?
Cu1 N108 C109 C110 174.7(3) . . . . ?
Cu1 N100 C101 C102 166.9(2) 2_646 . . . ?
Cu1 N100 C105 C104 -167.5(3) 2_646 . . . ?
N14 C15 C4 C3 175.1(4) . . . . ?
N14 C15 C4 C5 -3.3(7) . . . . ?
N14 C29 C34 C33 178.1(2) . . . . ?
N14 C29 C34 C38 -1.0(4) . . . . ?
N14 C29 C30 C31 -177.6(3) . . . . ?
N14 C29 C30 C35 3.8(5) . . . . ?
N12 C16 C15 N14 -1.1(3) . . . . ?
N12 C16 C15 C4 175.6(2) . . . . ?
N12 C16 C2 C3 -173.4(4) . . . . ?
N12 C16 C2 C11 6.4(7) . . . . ?
N12 C17 C22 C21 -178.4(3) . . . . ?
N12 C17 C22 C26 2.5(5) . . . . ?
N12 C17 C18 C19 179.7(3) . . . . ?
N12 C17 C18 C23 0.2(5) . . . . ?
N108 Cu1 C13 N14 35.0(3) . . . . ?
N108 Cu1 C13 N12 -147.7(2) . . . . ?
N108 C113 C112 C111 -0.8(5) . . . . ?
N108 C109 C110 C111 -1.5(5) . . . . ?
N100 Cu1 C13 N14 -142.9(2) 2_656 . . . ?
N100 Cu1 C13 N12 34.5(3) 2_656 . . . ?
N100 C101 C102 C103 -0.7(5) . . . . ?
N100 C105 C104 C103 -0.1(5) . . . . ?
C13 N14 C15 C16 0.9(3) . . . . ?
C13 N14 C15 C4 -173.9(3) . . . . ?
C13 N14 C29 C34 -101.4(3) . . . . ?
C13 N14 C29 C30 79.4(3) . . . . ?
C13 N12 C16 C15 0.9(3) . . . . ?
C13 N12 C16 C2 175.5(4) . . . . ?
C13 N12 C17 C22 -99.2(3) . . . . ?
C13 N12 C17 C18 82.0(4) . . . . ?
C16 N12 C13 Cu1 -178.2(2) . . . . ?
C16 N12 C13 N14 -0.4(3) . . . . ?
C16 N12 C17 C22 77.8(4) . . . . ?
C16 N12 C17 C18 -101.0(3) . . . . ?
C16 C15 C4 C3 0.4(3) . . . . ?
C16 C15 C4 C5 -178.1(3) . . . . ?
C16 C2 C3 C4 -0.8(3) . . . . ?
C16 C2 C3 C8 178.4(3) . . . . ?
C16 C2 C11 C10 -178.9(3) . . . . ?
C15 N14 C13 Cu1 177.6(2) . . . . ?
C15 N14 C13 N12 -0.3(3) . . . . ?
C15 N14 C29 C34 80.8(3) . . . . ?
C15 N14 C29 C30 -98.4(3) . . . . ?
C15 C16 C2 C3 1.0(3) . . . . ?
C15 C16 C2 C11 -179.2(3) . . . . ?
C15 C4 C3 C2 0.3(3) . . . . ?
C15 C4 C3 C8 -178.9(3) . . . . ?
C15 C4 C5 C6 177.5(3) . . . . ?
C4 C3 C8 C9 -180.0(3) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C45 C46 C41 C42 -1.5(4) . . . . ?
C45 C46 C41 B47 178.8(3) . . . . ?
C45 C44 C43 C42 0.0(4) . . . . ?
C45 C44 C43 C92 -175.7(3) . . . . ?
C46 C45 C44 C43 1.2(4) . . . . ?
C46 C45 C96 F97 -76.4(4) . . . . ?
C46 C45 C96 F98 166.0(3) . . . . ?
C46 C45 C96 F99 46.3(4) . . . . ?
C46 C41 C42 C43 2.7(4) . . . . ?
C46 C41 B47 C48 103.7(3) . . . . ?
C46 C41 B47 C54 -19.2(4) . . . . ?
C46 C41 B47 C60 -135.2(3) . . . . ?
C2 C16 C15 N14 -177.5(2) . . . . ?
C2 C16 C15 C4 -0.9(3) . . . . ?
C2 C3 C8 C9 0.9(4) . . . . ?
C2 C3 C8 C7 -178.1(3) . . . . ?
C2 C11 C10 C9 0.1(5) . . . . ?
C29 N14 C13 Cu1 -0.5(4) . . . . ?
C29 N14 C13 N12 -178.4(2) . . . . ?
C29 N14 C15 C16 179.0(2) . . . . ?
C29 N14 C15 C4 4.1(5) . . . . ?
C29 C34 C33 C32 0.5(5) . . . . ?
C29 C34 C38 C40 100.5(4) . . . . ?
C29 C34 C38 C39 -133.3(4) . . . . ?
C29 C30 C31 C32 -1.4(6) . . . . ?
C29 C30 C35 C37 -116.8(5) . . . . ?
C29 C30 C35 C36 90.1(7) . . . . ?
C34 C29 C30 C31 3.2(5) . . . . ?
C34 C29 C30 C35 -175.3(3) . . . . ?
C34 C33 C32 C31 1.2(6) . . . . ?
C17 N12 C13 Cu1 -0.9(4) . . . . ?
C17 N12 C13 N14 176.9(2) . . . . ?
C17 N12 C16 C15 -176.4(3) . . . . ?
C17 N12 C16 C2 -1.9(6) . . . . ?
C17 C22 C21 C20 -1.3(5) . . . . ?
C17 C22 C26 C28 108.9(4) . . . . ?
C17 C22 C26 C27 -124.9(4) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C17 C18 C23 C25 113.9(4) . . . . ?
C17 C18 C23 C24 -118.3(5) . . . . ?
C44 C45 C46 C41 -0.4(4) . . . . ?
C44 C45 C96 F97 106.1(4) . . . . ?
C44 C45 C96 F98 -11.5(4) . . . . ?
C44 C45 C96 F99 -131.2(4) . . . . ?
C44 C43 C42 C41 -2.0(4) . . . . ?
C44 C43 C92 F93 -168.1(3) . . . . ?
C44 C43 C92 F94 74.4(4) . . . . ?
C44 C43 C92 F95 -49.3(5) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C48 C49 C50 C88 -177.5(3) . . . . ?
C48 C53 C52 C51 -3.4(5) . . . . ?
C48 C53 C52 C82 172.9(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C2 C11 C10 0.9(5) . . . . ?
C3 C8 C9 C10 0.1(5) . . . . ?
C3 C8 C7 C6 -1.1(5) . . . . ?
C113 N108 C109 C110 -1.4(5) . . . . ?
C49 C48 C53 C52 5.0(5) . . . . ?
C49 C48 B47 C41 93.2(3) . . . . ?
C49 C48 B47 C54 -142.5(3) . . . . ?
C49 C48 B47 C60 -27.2(4) . . . . ?
C49 C50 C88 F89 -130.3(3) . . . . ?
C49 C50 C88 F90 109.9(4) . . . . ?
C49 C50 C88 F91 -11.4(5) . . . . ?
C53 C48 C49 C50 -2.9(4) . . . . ?
C53 C48 B47 C41 -85.5(3) . . . . ?
C53 C48 B47 C54 38.7(4) . . . . ?
C53 C48 B47 C60 154.0(3) . . . . ?
C53 C52 C51 C50 -0.4(5) . . . . ?
C53 C52 C82 F1 35.8(6) . . . . ?
C53 C52 C82 F2 -86.9(5) . . . . ?
C53 C52 C82 F3 162.0(5) . . . . ?
C107 C111 C112 C113 174.3(3) . . . . ?
C107 C111 C110 C109 -173.0(3) . . . . ?
C5 C4 C3 C2 179.1(3) . . . . ?
C5 C4 C3 C8 -0.1(4) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C55 C54 C59 C58 1.9(4) . . . . ?
C55 C54 B47 C41 -46.0(4) . . . . ?
C55 C54 B47 C48 -167.0(3) . . . . ?
C55 C54 B47 C60 73.4(3) . . . . ?
C55 C56 C57 C58 0.7(5) . . . . ?
C55 C56 C74 F75 -31.5(5) . . . . ?
C55 C56 C74 F76 -152.0(4) . . . . ?
C55 C56 C74 F77 87.9(4) . . . . ?
C54 C55 C56 C57 -1.1(5) . . . . ?
C54 C55 C56 C74 177.0(3) . . . . ?
C54 C59 C58 C57 -2.4(5) . . . . ?
C54 C59 C58 C78 178.5(3) . . . . ?
C65 C60 C61 C62 -1.9(5) . . . . ?
C65 C60 B47 C41 23.1(4) . . . . ?
C65 C60 B47 C48 142.1(3) . . . . ?
C65 C60 B47 C54 -98.4(3) . . . . ?
C65 C64 C63 C62 0.2(5) . . . . ?
C65 C64 C70 F71 149.7(4) . . . . ?
C65 C64 C70 F72 29.9(6) . . . . ?
C65 C64 C70 F73 -86.4(6) . . . . ?
C56 C55 C54 C59 -0.2(4) . . . . ?
C56 C55 C54 B47 -171.7(3) . . . . ?
C101 N100 C105 C104 3.0(5) . . . . ?
C112 C111 C107 C106 -32.2(19) . . . . ?
C112 C111 C110 C109 3.2(5) . . . . ?
C11 C2 C3 C4 179.3(3) . . . . ?
C11 C2 C3 C8 -1.4(4) . . . . ?
C60 C65 C64 C63 -1.5(5) . . . . ?
C60 C65 C64 C70 176.5(3) . . . . ?
C60 C61 C62 C63 0.7(5) . . . . ?
C60 C61 C62 C66 -179.2(3) . . . . ?
C96 C45 C46 C41 -177.8(3) . . . . ?
C96 C45 C44 C43 178.6(3) . . . . ?
C42 C41 B47 C48 -76.0(3) . . . . ?
C42 C41 B47 C54 161.1(2) . . . . ?
C42 C41 B47 C60 45.1(3) . . . . ?
C42 C43 C92 F93 16.2(5) . . . . ?
C42 C43 C92 F94 -101.4(4) . . . . ?
C42 C43 C92 F95 135.0(4) . . . . ?
C52 C51 C50 C49 2.4(5) . . . . ?
C52 C51 C50 C88 179.3(3) . . . . ?
C106 C103 C102 C101 -172.7(3) . . . . ?
C106 C103 C104 C105 173.3(3) . . . . ?
C59 C54 B47 C41 143.2(3) . . . . ?
C59 C54 B47 C48 22.2(4) . . . . ?
C59 C54 B47 C60 -97.4(3) . . . . ?
C59 C58 C57 C56 1.0(5) . . . . ?
C59 C58 C78 F81 47.5(6) . . . . ?
C59 C58 C78 F79 160.8(4) . . . . ?
C59 C58 C78 F80 -86.5(5) . . . . ?
C51 C52 C82 F1 -147.8(5) . . . . ?
C51 C52 C82 F2 89.4(5) . . . . ?
C51 C52 C82 F3 -21.6(6) . . . . ?
C51 C50 C88 F89 52.9(4) . . . . ?
C51 C50 C88 F90 -67.0(5) . . . . ?
C51 C50 C88 F91 171.7(3) . . . . ?
C22 C17 C18 C19 0.9(5) . . . . ?
C22 C17 C18 C23 -178.5(3) . . . . ?
C22 C21 C20 C19 1.0(6) . . . . ?
C109 N108 C113 C112 2.6(5) . . . . ?
C61 C60 B47 C41 -161.9(3) . . . . ?
C61 C60 B47 C48 -42.9(4) . . . . ?
C61 C60 B47 C54 76.6(3) . . . . ?
C61 C62 C63 C64 0.2(5) . . . . ?
C61 C62 C66 F67 123.5(4) . . . . ?
C61 C62 C66 F68 0.5(5) . . . . ?
C61 C62 C66 F69 -120.4(4) . . . . ?
C105 N100 C101 C102 -2.5(5) . . . . ?
C102 C103 C104 C105 -3.2(5) . . . . ?
C104 C103 C102 C101 3.6(5) . . . . ?
C64 C65 C60 C61 2.3(5) . . . . ?
C64 C65 C60 B47 177.6(3) . . . . ?
C110 C111 C107 C106 143.8(17) . . . . ?
C110 C111 C112 C113 -2.1(5) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C18 C17 C22 C26 -178.8(3) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C33 C34 C38 C40 -78.6(4) . . . . ?
C33 C34 C38 C39 47.6(5) . . . . ?
C33 C32 C31 C30 -0.7(6) . . . . ?
C63 C64 C70 F71 -32.3(6) . . . . ?
C63 C64 C70 F72 -152.1(4) . . . . ?
C63 C64 C70 F73 91.6(6) . . . . ?
C63 C62 C66 F67 -56.3(5) . . . . ?
C63 C62 C66 F68 -179.4(3) . . . . ?
C63 C62 C66 F69 59.8(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C57 C56 C74 F75 146.6(3) . . . . ?
C57 C56 C74 F76 26.1(6) . . . . ?
C57 C56 C74 F77 -94.1(4) . . . . ?
C57 C58 C78 F81 -131.6(5) . . . . ?
C57 C58 C78 F79 -18.3(5) . . . . ?
C57 C58 C78 F80 94.4(5) . . . . ?
C38 C34 C33 C32 179.6(3) . . . . ?
C82 C52 C51 C50 -176.8(3) . . . . ?
C74 C56 C57 C58 -177.4(3) . . . . ?
C30 C29 C34 C33 -2.8(4) . . . . ?
C30 C29 C34 C38 178.1(3) . . . . ?
C9 C8 C7 C6 -180.0(4) . . . . ?
C78 C58 C57 C56 -179.9(3) . . . . ?
C21 C22 C26 C28 -70.1(5) . . . . ?
C21 C22 C26 C27 56.1(5) . . . . ?
C7 C8 C9 C10 179.0(4) . . . . ?
C19 C18 C23 C25 -65.6(5) . . . . ?
C19 C18 C23 C24 62.2(6) . . . . ?
C26 C22 C21 C20 177.8(4) . . . . ?
C92 C43 C42 C41 173.6(3) . . . . ?
C66 C62 C63 C64 -179.9(3) . . . . ?
C23 C18 C19 C20 178.3(4) . . . . ?
C70 C64 C63 C62 -177.8(4) . . . . ?
C31 C30 C35 C37 64.7(7) . . . . ?
C31 C30 C35 C36 -88.3(7) . . . . ?
B47 C41 C42 C43 -177.5(3) . . . . ?
B47 C48 C49 C50 178.3(3) . . . . ?
B47 C48 C53 C52 -176.2(3) . . . . ?
B47 C54 C59 C58 173.2(3) . . . . ?
B47 C60 C61 C62 -177.3(3) . . . . ?
C35 C30 C31 C32 177.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.803
####################################################################### 
# 
# 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_NHC-Cu(I)-coordination-polymer-3
_database_code_depnum_ccdc_archive 'CCDC 2435086'
loop_
_audit_author_name
_audit_author_address
'Mingoo Jin'
;Hokkaido University
Japan
;
_audit_update_record             
;
2025-03-29 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H44 Cu N4, C32 H12 B F24'
_chemical_formula_sum            'C71 H56 B Cu F24 N4'
_chemical_formula_weight         1495.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F Cu'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.27189(4)
_cell_length_b                   15.93292(4)
_cell_length_c                   36.59908(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.9216(3)
_cell_angle_gamma                90
_cell_volume                     7069.53(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    196072
_cell_measurement_temperature    153
_cell_measurement_theta_max      76.2050
_cell_measurement_theta_min      2.4330
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            255188
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.317
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      153
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -11.00   0.50    0.32    --  -48.77 121.00  12.00  162
  2  ω    -37.00 -10.00   0.50    0.32    --    6.00 120.00  57.19   54
  3  ω     -7.00  25.00   0.50    0.32    --   22.00  97.00 100.68   64
  4  ω     15.00  40.00   0.50    0.32    --   42.00  90.00  42.27   50
  5  ω     33.00  60.00   0.50    0.32    --   54.00  79.00  16.37   54
  6  ω     63.00  89.00   0.50    0.32    --   54.00  80.00 -10.21   52
  7  ω     81.00 125.00   0.50    0.32    --   54.00  79.00  16.37   88
  8  ω     88.00 127.00   0.50    0.32    --  102.75 121.00  12.00   78
  9  ω     57.00  83.00   0.50    0.32    --   78.00  79.00 -66.43   52
 10  ω     53.00  79.00   0.50    0.32    --   74.00  77.00 -40.81   52
 11  ω     48.00  73.00   0.50    0.32    --   70.00  80.00 -75.61   50
 12  ω     45.00  72.00   0.50    0.32    --   62.00  72.00 -77.53   54
 13  ω     41.00  75.00   0.50    0.32    --   62.00  79.00-130.45   68
 14  ω     45.00  70.00   0.50    0.32    --   66.00  77.00-160.67   50
 15  ω     50.00  76.00   0.50    0.32    --   70.00  75.00-124.68   52
 16  ω     32.00  61.00   0.50    0.32    --   54.00  80.00-125.42   58
 17  ω     32.00  68.00   0.50    0.32    --   54.00  80.00 -67.70   72
 18  ω     45.00  71.00   0.50    0.32    --   66.00  77.00 -48.06   52
 19  ω     46.00  72.00   0.50    0.32    --   66.00  76.00   1.73   52
 20  ω     42.00  69.00   0.50    0.32    --   62.00  76.00  47.79   54
 21  ω     53.00  97.00   0.50    0.32    --   74.00  79.00  44.15   88
 22  ω     41.00  78.00   0.50    0.32    --   62.00  79.00  80.89   74
 23  ω     49.00  75.00   0.50    0.32    --   70.00  77.00 112.84   52
 24  ω     96.00 121.00   0.50    0.32    --   50.00  79.00 176.25   50
 25  ω     98.00 142.00   0.50    0.32    --   70.00  77.00 160.18   88
 26  ω     88.00 113.00   0.50    0.32    --  102.75 152.00 172.00   50
 27  ω     74.00 121.00   0.50    0.32    --   48.77 152.00 172.00   94
 28  ω     41.00  67.00   0.50    0.32    --   62.00  79.00 146.30   52
 29  ω     49.00  75.00   0.50    0.32    --   70.00  77.00 160.18   52
 30  ω     50.00  76.00   0.50    0.32    --   70.00  75.00  97.07   52
 31  ω     32.00 100.00   0.50    0.32    --   54.00  80.00 121.43  136
 32  ω     32.00  62.00   0.50    0.32    --   54.00  80.00 -10.21   60
 33  ω     41.00  67.00   0.50    0.32    --   62.00  78.00  23.95   52
 34  ω     40.00  66.00   0.50    0.32    --   62.00  80.00  67.87   52
 35  ω     28.00  54.00   0.50    0.32    --   50.00  80.00  84.66   52
 36  ω     11.00  36.00   0.50    0.32    --   38.00  92.00 169.65   50
 37  ω     29.00  65.00   0.50    0.32    --   50.00  79.00 176.25   72
 38  ω      0.00  26.00   0.50    0.32    --   30.00  96.00  16.06   52
 39  ω     29.00  56.00   0.50    0.32    --   50.00  79.00 -28.21   54
 40  ω     36.00  75.00   0.50    0.32    --   58.00  80.00-107.54   78
 41  ω     38.00  63.00   0.50    0.32    --   58.00  76.00-163.25   50
 42  ω     26.00  56.00   0.50    0.32    --   46.00  78.00-138.72   60
 43  ω     11.00  36.00   0.50    0.32    --   38.00  90.00 -66.61   50
 44  ω    -16.00  16.00   0.50    0.32    --   14.00  97.00 -14.72   64
 45  ω    -14.00  16.00   0.50    0.32    --   18.00 101.00-142.68   60
 46  ω    -64.00 -30.00   0.50    0.32    -- -102.00  57.00 -60.00   68
 47  ω    -64.00 -30.00   0.50    0.32    -- -102.00  57.00  60.00   68
 48  ω    -69.00 -32.00   0.50    0.32    -- -102.00 109.00 143.50   74
 49  ω    -89.00 -57.00   0.50    0.32    -- -102.00 152.00 172.00   64
 50  ω    -82.00 -37.00   0.50    0.32    -- -102.00 125.00 150.00   90
 51  ω    -93.00 -68.00   0.50    0.32    --  -48.77 152.00 172.00   50
 52  ω    -38.00 -13.00   0.50    0.32    --    6.00 123.00 133.83   50
 53  ω   -109.00 -37.00   0.50    0.32    -- -102.00 121.00  12.00  144
 54  ω   -108.00 -83.00   0.50    0.32    -- -102.00 109.00 143.50   50
 55  ω   -130.00-104.00   0.50    0.32    -- -102.00 152.00 172.00   52
 56  ω   -114.00 -71.00   0.50    0.32    --  -86.00 -66.00-144.86   86
 57  ω    -86.00 -56.00   0.50    0.32    --  -78.00 -79.00-110.06   60
 58  ω    -89.00 -52.00   0.50    0.32    --  -74.00 -79.00 -87.23   74
 59  ω    -94.00 -68.00   0.50    0.32    --  -86.00 -71.00 -87.81   52
 60  ω    -99.00 -66.00   0.50    0.32    --  -86.00 -74.00 -31.69   66
 61  ω    -88.00 -62.00   0.50    0.32    --  -82.00 -74.00  11.63   52
 62  ω    -88.00 -61.00   0.50    0.32    --  -82.00 -78.00  74.98   54
 63  ω    -94.00 -52.00   0.50    0.32    --  -74.00 -79.00 126.90   84
 64  ω    -95.00 -62.00   0.50    0.32    --  -82.00 -74.00 117.96   66
 65  ω    -93.00 -64.00   0.50    0.32    --  -82.00 -71.00 102.73   58
 66  ω    -93.00 -67.00   0.50    0.32    --  -86.00 -73.00 143.25   52
 67  ω    -98.00 -73.00   0.50    0.32    --  -90.00 -67.00 126.67   50
 68  ω    -96.00 -70.00   0.50    0.32    --  -90.00 -76.00  65.13   52
 69  ω    -95.00 -70.00   0.50    0.32    --  -90.00 -74.00   3.53   50
 70  ω   -101.00 -72.00   0.50    0.32    --  -90.00 -72.00 -56.86   58
 71  ω    -95.00 -70.00   0.50    0.32    --  -90.00 -76.00-107.83   50
 72  ω    -99.00 -64.00   0.50    0.32    --  -82.00 -71.00-169.50   70
 73  ω    -95.00 -70.00   0.50    0.32    --  -90.00 -74.00-175.33   50
 74  ω    -99.00 -70.00   0.50    0.32    --  -90.00 -74.00 -98.33   58
 75  ω   -113.00 -66.00   0.50    0.32    --  -86.00 -74.00   6.67   94
 76  ω   -105.00 -73.00   0.50    0.32    --  -94.00 -78.00   7.49   64
 77  ω   -115.00 -66.00   0.50    0.32    --  -86.00 -75.00 -48.17   98
 78  ω   -142.00-102.00   0.50    0.32    --  -90.00 -76.00-107.83   80
 79  ω   -150.00-125.00   0.50    0.32    -- -102.00-121.00 -69.00   50
 80  ω   -153.00-124.00   0.50    0.32    --  -86.00 -75.00 -48.17   58
 81  ω   -160.00-116.00   0.50    0.32    --  -90.00 -72.00 -56.86   88
 82  ω   -160.00 -70.00   0.50    0.32    --  -90.00 -76.00  -9.11  180
 83  ω   -119.00 -81.00   0.50    0.32    --  -48.77-152.00 130.00   76
 84  ω   -134.00-109.00   0.50    0.32    -- -102.00-152.00 130.00   50
 85  ω   -158.00-126.00   0.50    0.32    --  -86.00 -73.00 143.25   64
 86  ω   -111.00 -67.00   0.50    0.32    --  -86.00 -75.00 159.42   88
 87  ω   -106.00 -70.00   0.50    0.32    --  -90.00 -74.00 173.43   72
 88  ω   -103.00 -78.00   0.50    0.32    --  -94.00 -65.00 144.73   50
 89  ω   -127.00 -77.00   0.50    0.32    --  -98.00 -79.00 130.52  100
 90  ω   -158.00-119.00   0.50    0.32    --  -86.00 -75.00 159.42   78
 91  ω   -161.00 -70.00   0.50    0.32    --  -90.00 -75.00  98.80  182
 92  ω   -151.00 -70.00   0.50    0.32    --  -90.00 -74.00  45.57  162
 93  ω   -153.00-112.00   0.50    0.32    --  -90.00 -74.00 173.43   82
 94  ω   -161.00 -70.00   0.50    0.32    --  -90.00 -74.00  83.90  182
 95  ω   -161.00-108.00   0.50    0.32    --  -90.00 -74.00   3.53  106
 96  ω   -158.00 -71.00   0.50    0.32    --  -90.00 -73.00  35.10  174
 97  ω   -158.00 -70.00   0.50    0.32    --  -90.00 -74.00-143.07  176
 98  ω   -161.00-110.00   0.50    0.32    --  -90.00 -74.00-175.33  102
 99  ω   -160.00 -72.00   0.50    0.32    --  -90.00 -71.00 -76.80  176
100  ω   -160.00 -69.00   0.50    0.32    --  -90.00 -77.00-116.33  182
101  ω   -164.00 -73.00   0.50    0.32    --  -94.00 -77.00-147.08  182
102  ω   -165.00-140.00   0.50    0.32    --  -94.00 -78.00   7.49   50
103  ω   -174.00 -83.00   0.50    0.32    -- -102.00 -72.00 -28.43  182
104  ω   -162.00-109.00   0.50    0.32    --  -94.00 -65.00 144.73  106
105  ω   -169.00-132.00   0.50    0.32    --  -98.00 -79.00 130.52   74
106  ω     19.00  88.00   0.50    0.32    --   48.77-121.00 -69.00  138
107  ω     78.00 104.00   0.50    0.32    --  102.75-121.00 -69.00   52
108  ω     49.00  75.00   0.50    0.32    --  102.75-121.00 -69.00   52
109  ω     42.00 106.00   0.50    0.32    --  102.75 -99.00 -60.00  128
110  ω     40.00 105.00   0.50    0.32    --  102.75 -99.00   0.00  130
111  ω     66.00 122.00   0.50    0.32    --  102.75 -77.00  90.00  112
112  ω     71.00 103.00   0.50    0.32    --   48.77-152.00 130.00   64
113  ω     59.00 119.00   0.50    0.32    --  102.75-152.00 130.00  120
114  ω     36.00  85.00   0.50    0.32    --  102.75 -99.00 -30.00   98
115  ω     31.00  69.00   0.50    0.32    --  102.75 -57.00   0.00   76
116  ω     31.00  69.00   0.50    0.32    --  102.75 -57.00  60.00   76
117  ω     32.00 103.00   0.50    0.32    --  102.75 -99.00 120.00  142
118  ω     31.00  69.00   0.50    0.32    --  102.75 -57.00  90.00   76
119  ω     48.00 106.00   0.50    0.32    --  102.75 -99.00-150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1235257000
_diffrn_orient_matrix_UB_12      -0.0155588000
_diffrn_orient_matrix_UB_13      0.0135972000
_diffrn_orient_matrix_UB_21      0.0189573000
_diffrn_orient_matrix_UB_22      0.0953053000
_diffrn_orient_matrix_UB_23      0.0043582000
_diffrn_orient_matrix_UB_31      -0.0230397000
_diffrn_orient_matrix_UB_32      -0.0050248000
_diffrn_orient_matrix_UB_33      0.0401370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14153
_reflns_number_total             14384
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         14384
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+7.0740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C024-F02E \\sim C024-F02F
 with sigma of 0.02
 C024-F02L \\sim C024-F3
 with sigma of 0.02
 C024-F02M \\sim C024-F02N
 with sigma of 0.02
 F00A-C023 \\sim F5-C023
 with sigma of 0.02
 F00C-C023 \\sim F00D-C023
 with sigma of 0.02
 F00L-C023 \\sim F00M-C023
 with sigma of 0.02
 F00F-C02H \\sim F1-C02H
 with sigma of 0.02
 F01L-C02H \\sim F01M-C02H
 with sigma of 0.02
 F02A-C02H \\sim F02B-C02H
 with sigma of 0.02
3. Rigid bond restraints
 F00F, F01L, F02A, C02H, F1, F02B, F01M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F00F \\sim F01L \\sim F02A \\sim C02H \\sim F1 \\sim F02B \\sim F01M: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(F02A) \\sim Ueq, Uanis(F01L) \\sim Ueq, Uanis(F00F) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C024) \\sim Ueq, Uanis(F02E) \\sim Ueq, Uanis(F02L) \\sim Ueq,
Uanis(F02M) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F02F) \\sim Ueq, Uanis(F02N)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F00F) \\sim Ueq, Uanis(F01L) \\sim Ueq, Uanis(F02A) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F02B) \\sim Ueq, Uanis(F01M)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 F01L, F02A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F3)=Sof(F02F)=Sof(F02N)=1-FVAR(1)
 Sof(F02E)=Sof(F02L)=Sof(F02M)=FVAR(1)
 Sof(F00M)=Sof(F00D)=Sof(F5)=1-FVAR(2)
 Sof(F00A)=Sof(F00C)=Sof(F00L)=FVAR(2)
 Sof(F1)=Sof(F02B)=Sof(F01M)=1-FVAR(3)
 Sof(F00F)=Sof(F01L)=Sof(F02A)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C01S(H01S), C01T(H01T), C02K(H02K)
7.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00Q(H00Q), C00S(H00S), C00V(H00V), C00X(H00X), C00Z(H00Z),
 C010(H010), C014(H014), C016(H016), C017(H017), C01H(H01H), C01J(H01J),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01U(H01U), C01V(H01V),
 C01W(H01W), C01X(H01X), C020(H020), C021(H021), C026(H026), C027(H027),
 C028(H028), C029(H029), C02B(H02B), C02F(H02F)
7.c Idealised Me refined as rotating group:
 C02J(H02A,H02C,H02D), C02N(H02E,H02G,H02H), C02O(H02I,H02J,H02L), C02P(H02M,
 H02N,H02O), C02Q(H02P,H02Q,H02R), C02R(H02S,H02T,H02U), C02S(H02V,H02W,H02X),
 C02U(H02Y,H,HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.17031(2) 0.25776(2) 0.62583(2) 0.02795(9) Uani 1 1 d . . . . .
F002 F 0.71179(13) 1.07695(9) 0.70574(4) 0.0513(4) Uani 1 1 d . . . . .
F003 F 0.57049(14) 1.07870(11) 0.73254(6) 0.0696(5) Uani 1 1 d . . . . .
N004 N 0.21732(14) 0.38137(10) 0.57038(4) 0.0260(3) Uani 1 1 d . . . . .
F005 F 0.67281(16) 0.50655(10) 0.53134(5) 0.0632(5) Uani 1 1 d . . . . .
F006 F 0.6610(2) 0.48046(10) 0.58634(5) 0.0767(6) Uani 1 1 d . . . . .
N007 N 0.32715(14) 0.27658(10) 0.57418(4) 0.0267(3) Uani 1 1 d . . . . .
F008 F 0.71140(18) 1.00687(11) 0.75532(4) 0.0726(5) Uani 1 1 d . . . . .
N009 N -0.13926(17) -0.18354(11) 0.82654(5) 0.0344(4) Uani 1 1 d . . . . .
F00A F 0.2983(9) 0.8576(7) 0.7116(4) 0.062(2) Uani 0.51(3) 1 d D . P A 1
F00B F 0.51702(15) 0.47805(11) 0.54489(8) 0.0911(8) Uani 1 1 d . . . . .
F00C F 0.3633(11) 0.7366(6) 0.7031(5) 0.089(4) Uani 0.51(3) 1 d D . P A 1
N00D N 0.09878(15) 0.15008(11) 0.63863(5) 0.0324(4) Uani 1 1 d . . . . .
F00E F 0.40479(19) 0.86379(12) 0.52456(6) 0.0891(8) Uani 1 1 d . . . B 1
F00F F 0.7610(8) 1.1134(6) 0.5996(3) 0.0616(18) Uani 0.554(15) 1 d D U P C 1
F00G F 0.4006(2) 0.76550(15) 0.48619(5) 0.0906(8) Uani 1 1 d . . . D 1
F00H F 1.08228(17) 0.76294(13) 0.58488(7) 0.0869(7) Uani 1 1 d . . . . .
C00I C 0.63497(15) 0.73725(11) 0.60012(5) 0.0221(3) Uani 1 1 d . . . . .
C00J C 0.77849(15) 0.72676(11) 0.66428(5) 0.0218(3) Uani 1 1 d . . . . .
C00K C 0.66689(15) 0.91393(12) 0.67849(5) 0.0248(4) Uani 1 1 d . . . . .
H00K H 0.737916 0.935659 0.676638 0.030 Uiso 1 1 calc R U . . .
F00L F 0.2870(8) 0.8132(9) 0.6580(2) 0.117(5) Uani 0.51(3) 1 d D . P A 1
C00M C 0.78865(15) 0.85135(11) 0.61326(5) 0.0221(3) Uani 1 1 d . . . . .
F00N F 1.05958(19) 0.84362(19) 0.53747(6) 0.1012(9) Uani 1 1 d . . . . .
C00O C 0.24091(15) 0.30816(11) 0.58889(5) 0.0236(4) Uani 1 1 d . . . . .
F00P F 1.14405(15) 0.88653(16) 0.58746(8) 0.0937(7) Uani 1 1 d . . . . .
C00Q C 0.65201(15) 0.65275(12) 0.59266(5) 0.0242(4) Uani 1 1 d . . . . .
H00Q H 0.708424 0.622842 0.608038 0.029 Uiso 1 1 calc R U . . .
C00R C 0.62940(14) 0.84283(11) 0.65762(5) 0.0219(3) Uani 1 1 d . . . . .
C00S C 0.89047(15) 0.73450(12) 0.67858(5) 0.0242(4) Uani 1 1 d . . . . .
H00S H 0.932344 0.777451 0.669284 0.029 Uiso 1 1 calc R U . . .
C00T C 0.58850(16) 0.61086(12) 0.56321(5) 0.0268(4) Uani 1 1 d . . . . .
C00U C 0.13625(17) 0.44018(12) 0.57931(5) 0.0279(4) Uani 1 1 d . . . . .
C00V C 0.75914(16) 0.93359(12) 0.60273(5) 0.0270(4) Uani 1 1 d . . . . .
H00V H 0.693193 0.956393 0.609205 0.032 Uiso 1 1 calc R U . . .
F00W F 0.61310(18) 0.52902(18) 0.70581(8) 0.1217(12) Uani 1 1 d . . . . .
C00X C 0.72150(15) 0.66315(12) 0.67998(5) 0.0268(4) Uani 1 1 d . . . . .
H00X H 0.644945 0.655946 0.671431 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.60370(16) 0.95369(13) 0.70178(5) 0.0284(4) Uani 1 1 d . . . . .
C00Z C 0.55182(16) 0.77797(12) 0.57581(5) 0.0260(4) Uani 1 1 d . . . . .
H00Z H 0.537936 0.835710 0.579638 0.031 Uiso 1 1 calc R U . . .
C010 C 0.88500(16) 0.61852(13) 0.72090(5) 0.0299(4) Uani 1 1 d . . . . .
H010 H 0.920757 0.582208 0.739598 0.036 Uiso 1 1 calc R U . . .
C011 C 0.77319(17) 0.61028(13) 0.70764(6) 0.0315(4) Uani 1 1 d . . . . .
C012 C 0.01933(18) 0.02405(13) 0.68041(5) 0.0305(4) Uani 1 1 d . . . . .
C013 C 0.48917(16) 0.73660(13) 0.54635(5) 0.0285(4) Uani 1 1 d . . . . .
C014 C 0.88510(16) 0.82096(12) 0.60164(5) 0.0280(4) Uani 1 1 d . . . . .
H014 H 0.905369 0.763994 0.606403 0.034 Uiso 1 1 calc R U . . .
C015 C 0.94263(15) 0.68113(13) 0.70608(5) 0.0271(4) Uani 1 1 d . . . . .
C016 C 0.50646(16) 0.65223(13) 0.53983(5) 0.0291(4) Uani 1 1 d . . . . .
H016 H 0.463174 0.623678 0.519871 0.035 Uiso 1 1 calc R U . . .
C017 C 0.52464(15) 0.81383(12) 0.66202(5) 0.0269(4) Uani 1 1 d . . . . .
H017 H 0.494861 0.766658 0.648036 0.032 Uiso 1 1 calc R U . . .
C018 C 0.37642(16) 0.19693(13) 0.58583(6) 0.0290(4) Uani 1 1 d . . . . .
C019 C -0.01714(19) -0.03352(13) 0.70645(5) 0.0336(4) Uani 1 1 d . . . . .
C01A C 0.33296(17) 0.12473(13) 0.56723(6) 0.0304(4) Uani 1 1 d . . . . .
C01B C 0.95202(17) 0.87144(14) 0.58337(6) 0.0325(4) Uani 1 1 d . . . . .
F01C F 0.30074(16) 0.7606(2) 0.52787(8) 0.1143(11) Uani 1 1 d . . . E 1
C01D C -0.07838(18) -0.11172(13) 0.76303(6) 0.0319(4) Uani 1 1 d . . . . .
C01E C 0.46255(16) 0.85171(13) 0.68619(6) 0.0313(4) Uani 1 1 d . . . . .
C01F C -0.04639(19) -0.07193(14) 0.73113(6) 0.0345(4) Uani 1 1 d . . . . .
C01G C 0.17270(18) 0.50731(13) 0.60287(6) 0.0321(4) Uani 1 1 d . . . . .
C01H C 0.92111(19) 0.95351(14) 0.57383(6) 0.0350(4) Uani 1 1 d . . . . .
H01H H 0.966222 0.988250 0.561287 0.042 Uiso 1 1 calc R U . . .
C01I C 0.82341(19) 0.98320(13) 0.58304(6) 0.0330(4) Uani 1 1 d . . . . .
C01J C 0.35548(19) 0.32845(14) 0.54682(6) 0.0366(5) Uani 1 1 d . . . . .
H01J H 0.412587 0.319167 0.532480 0.044 Uiso 1 1 calc R U . . .
C01K C 0.60807(19) 0.51979(13) 0.55692(6) 0.0348(4) Uani 1 1 d . . . . .
F01L F 0.7034(13) 1.0685(5) 0.5461(3) 0.134(5) Uani 0.554(15) 1 d D U P C 1
C01M C -0.1869(2) -0.20689(14) 0.79270(6) 0.0363(5) Uani 1 1 d . . . . .
H01M H -0.241830 -0.249358 0.790694 0.044 Uiso 1 1 calc R U . . .
C01N C -0.16046(19) -0.17250(14) 0.76043(6) 0.0350(4) Uani 1 1 d . . . . .
H01N H -0.197707 -0.190127 0.736983 0.042 Uiso 1 1 calc R U . . .
C01O C 0.50048(17) 0.92258(14) 0.70616(6) 0.0325(4) Uani 1 1 d . . . . .
H01O H 0.457480 0.949063 0.722305 0.039 Uiso 1 1 calc R U . . .
C01P C -0.0276(2) -0.08745(15) 0.79825(6) 0.0392(5) Uani 1 1 d . . . . .
H01P H 0.029118 -0.046325 0.801113 0.047 Uiso 1 1 calc R U . . .
F01Q F 0.76336(19) 0.47560(15) 0.73210(10) 0.1283(13) Uani 1 1 d . . . . .
C01R C 0.64863(19) 1.02862(14) 0.72391(6) 0.0365(5) Uani 1 1 d . . . . .
C01S C 0.29328(19) 0.52199(15) 0.61797(7) 0.0402(5) Uani 1 1 d . . . . .
H01S H 0.337914 0.479657 0.606565 0.048 Uiso 1 1 calc R U . . .
C01T C 0.2453(2) 0.13060(15) 0.53335(6) 0.0376(5) Uani 1 1 d . . . . .
H01T H 0.208372 0.186353 0.534205 0.045 Uiso 1 1 calc R U . . .
C01U C 0.0925(2) 0.56168(15) 0.61253(7) 0.0427(5) Uani 1 1 d . . . . .
H01U H 0.114166 0.607817 0.628453 0.051 Uiso 1 1 calc R U . . .
C01V C -0.0611(2) -0.12410(14) 0.82885(6) 0.0394(5) Uani 1 1 d . . . . .
H01V H -0.027123 -0.106359 0.852689 0.047 Uiso 1 1 calc R U . . .
C01W C 0.1567(2) 0.08001(13) 0.64746(6) 0.0377(5) Uani 1 1 d . . . . .
H01W H 0.225864 0.073837 0.639177 0.045 Uiso 1 1 calc R U . . .
C01X C 0.28675(19) 0.39438(14) 0.54445(6) 0.0357(5) Uani 1 1 d . . . . .
H01X H 0.285844 0.440901 0.528175 0.043 Uiso 1 1 calc R U . . .
C01Y C 0.02548(18) 0.42733(14) 0.56450(7) 0.0370(5) Uani 1 1 d . . . . .
B01Z B 0.70922(16) 0.79024(12) 0.63356(5) 0.0207(4) Uani 1 1 d . . . . .
C020 C 0.37591(19) 0.04741(14) 0.58052(7) 0.0388(5) Uani 1 1 d . . . . .
H020 H 0.348128 -0.002893 0.568610 0.047 Uiso 1 1 calc R U . . .
C021 C 0.1202(2) 0.01575(14) 0.66822(7) 0.0410(5) Uani 1 1 d . . . . .
H021 H 0.163836 -0.033152 0.673960 0.049 Uiso 1 1 calc R U . . .
C022 C 0.3995(2) 0.78173(16) 0.52141(6) 0.0419(5) Uani 1 1 d . . . . .
C023 C 0.35286(19) 0.81453(16) 0.69048(8) 0.0450(6) Uani 1 1 d D . . . .
C024 C 1.06337(18) 0.69121(16) 0.72009(7) 0.0394(5) Uani 1 1 d D U . . .
C025 C 0.4619(2) 0.19510(15) 0.61581(7) 0.0403(5) Uani 1 1 d . . . . .
C026 C -0.0511(2) 0.48331(17) 0.57554(8) 0.0492(6) Uani 1 1 d . . . . .
H026 H -0.127358 0.475875 0.566581 0.059 Uiso 1 1 calc R U . . .
C027 C -0.0014(2) 0.15450(16) 0.64870(7) 0.0435(5) Uani 1 1 d . . . . .
H027 H -0.045740 0.202205 0.641200 0.052 Uiso 1 1 calc R U . . .
C028 C -0.04372(19) 0.09412(16) 0.66922(7) 0.0423(5) Uani 1 1 d . . . . .
H028 H -0.115354 0.100310 0.675660 0.051 Uiso 1 1 calc R U . . .
C029 C -0.0179(2) 0.54916(17) 0.59922(8) 0.0503(6) Uani 1 1 d . . . . .
H029 H -0.071435 0.586163 0.606404 0.060 Uiso 1 1 calc R U . . .
F02A F 0.8708(11) 1.1142(3) 0.5617(4) 0.131(5) Uani 0.554(15) 1 d D U P C 1
C02B C 0.4586(2) 0.04339(16) 0.61086(8) 0.0478(6) Uani 1 1 d . . . . .
H02B H 0.486003 -0.009570 0.620008 0.057 Uiso 1 1 calc R U . . .
F02D F 0.6871(3) 0.5669(2) 0.75711(8) 0.1395(13) Uani 1 1 d . . . . .
F02E F 1.1117(6) 0.6213(4) 0.7284(3) 0.097(4) Uani 0.497(16) 1 d D U P F 1
C02F C 0.5011(2) 0.11617(17) 0.62783(8) 0.0513(6) Uani 1 1 d . . . . .
H02F H 0.558793 0.112354 0.648319 0.062 Uiso 1 1 calc R U . . .
C02G C 0.7090(2) 0.54366(19) 0.72372(8) 0.0542(7) Uani 1 1 d . . . . .
C02H C 0.7810(3) 1.06846(15) 0.57029(8) 0.0528(7) Uani 1 1 d D U . . .
C02I C 1.0565(2) 0.83819(19) 0.57277(8) 0.0506(6) Uani 1 1 d . . . . .
C02J C 0.1569(2) 0.0638(2) 0.53251(8) 0.0592(8) Uani 1 1 d . . . . .
H02A H 0.095818 0.076433 0.512673 0.089 Uiso 1 1 calc R U . . .
H02C H 0.129586 0.062990 0.556293 0.089 Uiso 1 1 calc R U . . .
H02D H 0.188101 0.008830 0.528025 0.089 Uiso 1 1 calc R U . . .
C02K C 0.5101(2) 0.27443(18) 0.63497(8) 0.0533(7) Uani 1 1 d . . . . .
H02K H 0.474590 0.323345 0.620696 0.064 Uiso 1 1 calc R U . . .
F02L F 1.1168(3) 0.7223(8) 0.69381(19) 0.085(4) Uani 0.497(16) 1 d D U P F 1
F02M F 1.0845(4) 0.7388(7) 0.7478(3) 0.099(5) Uani 0.497(16) 1 d D U P F 1
C02N C 0.3294(3) 0.6088(2) 0.60764(11) 0.0687(9) Uani 1 1 d . . . . .
H02E H 0.314242 0.615556 0.580713 0.103 Uiso 1 1 calc R U . . .
H02G H 0.408596 0.615537 0.616199 0.103 Uiso 1 1 calc R U . . .
H02H H 0.288576 0.651378 0.619335 0.103 Uiso 1 1 calc R U . . .
C02O C 0.3151(3) 0.5099(3) 0.65970(9) 0.0757(10) Uani 1 1 d . . . . .
H02I H 0.271047 0.550121 0.671432 0.113 Uiso 1 1 calc R U . . .
H02J H 0.393616 0.519082 0.668808 0.113 Uiso 1 1 calc R U . . .
H02L H 0.294849 0.452613 0.665749 0.113 Uiso 1 1 calc R U . . .
C02P C 0.2984(3) 0.1289(2) 0.49850(7) 0.0687(10) Uani 1 1 d . . . . .
H02M H 0.334469 0.074597 0.496567 0.103 Uiso 1 1 calc R U . . .
H02N H 0.353303 0.173896 0.499628 0.103 Uiso 1 1 calc R U . . .
H02O H 0.241611 0.137241 0.476835 0.103 Uiso 1 1 calc R U . . .
C02Q C -0.0787(4) 0.3903(2) 0.50145(9) 0.0798(11) Uani 1 1 d . . . G 1
H02P H -0.147668 0.415190 0.506649 0.120 Uiso 1 1 calc R U . G 1
H02Q H -0.095337 0.344133 0.483785 0.120 Uiso 1 1 calc R U . G 1
H02R H -0.035313 0.433117 0.490907 0.120 Uiso 1 1 calc R U . G 1
C02R C 0.6334(3) 0.2811(3) 0.63503(14) 0.0892(13) Uani 1 1 d . . . . .
H02S H 0.659958 0.335198 0.645651 0.134 Uiso 1 1 calc R U . . .
H02T H 0.648760 0.277076 0.609601 0.134 Uiso 1 1 calc R U . . .
H02U H 0.671042 0.235461 0.649866 0.134 Uiso 1 1 calc R U . . .
C02S C 0.4820(4) 0.2801(3) 0.67396(11) 0.0866(12) Uani 1 1 d . . . . .
H02V H 0.516854 0.233356 0.688835 0.130 Uiso 1 1 calc R U . . .
H02W H 0.401859 0.277098 0.672938 0.130 Uiso 1 1 calc R U . . .
H02X H 0.509319 0.333362 0.685229 0.130 Uiso 1 1 calc R U . . .
F3 F 1.1019(4) 0.7653(3) 0.7146(3) 0.086(4) Uani 0.503(16) 1 d D U P F 2
F02F F 1.1240(6) 0.6357(7) 0.7081(3) 0.113(5) Uani 0.503(16) 1 d D U P F 2
F02N F 1.0853(5) 0.6832(9) 0.75668(15) 0.097(4) Uani 0.503(16) 1 d D U P F 2
F00M F 0.3547(11) 0.7347(5) 0.6940(5) 0.081(4) Uani 0.49(3) 1 d D . P A 2
F00D F 0.3152(16) 0.8443(13) 0.7200(6) 0.104(5) Uani 0.49(3) 1 d D . P A 2
F5 F 0.2762(7) 0.8253(7) 0.6620(3) 0.087(3) Uani 0.49(3) 1 d D . P A 2
C02U C -0.0827(5) 0.2949(3) 0.55368(12) 0.115(2) Uani 1 1 d . . . H 2
H02Y H -0.040800 0.270339 0.576105 0.172 Uiso 1 1 calc R U . H 2
H H -0.105502 0.250461 0.535622 0.172 Uiso 1 1 calc R U . H 2
HA H -0.148114 0.323493 0.559900 0.172 Uiso 1 1 calc R U . H 2
C1 C -0.0121(2) 0.35658(17) 0.53760(8) 0.0495(6) Uani 1 1 d . . . . .
H1 H 0.046(3) 0.333(2) 0.5258(10) 0.077(11) Uiso 1 1 d . . . . .
F1 F 0.6653(4) 1.0655(6) 0.5566(2) 0.065(2) Uani 0.446(15) 1 d D U P C 2
F02B F 0.7857(13) 1.1275(8) 0.5947(3) 0.078(4) Uani 0.446(15) 1 d D U P C 2
F01M F 0.8166(6) 1.0966(4) 0.54020(17) 0.059(2) Uani 0.446(15) 1 d D U P C 2


_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
Cu01 N009 2.0652(17) 2_556 ?
Cu01 N00D 2.0151(18) . ?
Cu01 C00O 1.8937(18) . ?
F002 C01R 1.340(3) . ?
F003 C01R 1.323(3) . ?
N004 C00O 1.357(2) . ?
N004 C00U 1.441(2) . ?
N004 C01X 1.386(2) . ?
F005 C01K 1.335(3) . ?
F006 C01K 1.325(3) . ?
N007 C00O 1.356(2) . ?
N007 C018 1.442(3) . ?
N007 C01J 1.384(3) . ?
F008 C01R 1.327(3) . ?
N009 C01M 1.338(3) . ?
N009 C01V 1.341(3) . ?
F00A C023 1.295(9) . ?
F00B C01K 1.316(3) . ?
F00C C023 1.324(9) . ?
N00D C01W 1.336(3) . ?
N00D C027 1.339(3) . ?
F00E C022 1.313(3) . ?
F00F C02H 1.345(9) . ?
F00G C022 1.317(3) . ?
F00H C02I 1.300(3) . ?
C00I C00Q 1.396(3) . ?
C00I C00Z 1.404(3) . ?
C00I B01Z 1.642(3) . ?
C00J C00S 1.398(3) . ?
C00J C00X 1.404(3) . ?
C00J B01Z 1.647(3) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.403(3) . ?
C00K C00Y 1.391(3) . ?
F00L C023 1.331(8) . ?
C00M C00V 1.398(3) . ?
C00M C014 1.404(3) . ?
C00M B01Z 1.635(3) . ?
F00N C02I 1.301(3) . ?
F00P C02I 1.363(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.398(3) . ?
C00R C017 1.399(3) . ?
C00R B01Z 1.645(3) . ?
C00S H00S 0.9500 . ?
C00S C015 1.395(3) . ?
C00T C016 1.383(3) . ?
C00T C01K 1.494(3) . ?
C00U C01G 1.403(3) . ?
C00U C01Y 1.398(3) . ?
C00V H00V 0.9500 . ?
C00V C01I 1.394(3) . ?
F00W C02G 1.277(3) . ?
C00X H00X 0.9500 . ?
C00X C011 1.392(3) . ?
C00Y C01O 1.392(3) . ?
C00Y C01R 1.499(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.390(3) . ?
C010 H010 0.9500 . ?
C010 C011 1.389(3) . ?
C010 C015 1.382(3) . ?
C011 C02G 1.496(3) . ?
C012 C019 1.443(3) . ?
C012 C021 1.386(3) . ?
C012 C028 1.384(3) . ?
C013 C016 1.387(3) . ?
C013 C022 1.500(3) . ?
C014 H014 0.9500 . ?
C014 C01B 1.392(3) . ?
C015 C024 1.499(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01E 1.391(3) . ?
C018 C01A 1.399(3) . ?
C018 C025 1.396(3) . ?
C019 C01F 1.192(3) . ?
C01A C01T 1.513(3) . ?
C01A C020 1.397(3) . ?
C01B C01H 1.391(3) . ?
C01B C02I 1.493(3) . ?
F01C C022 1.314(3) . ?
C01D C01F 1.436(3) . ?
C01D C01N 1.390(3) . ?
C01D C01P 1.396(3) . ?
C01E C01O 1.386(3) . ?
C01E C023 1.501(3) . ?
C01G C01S 1.515(3) . ?
C01G C01U 1.397(3) . ?
C01H H01H 0.9500 . ?
C01H C01I 1.378(3) . ?
C01I C02H 1.503(3) . ?
C01J H01J 0.9500 . ?
C01J C01X 1.342(3) . ?
F01L C02H 1.196(8) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.385(3) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01V 1.381(3) . ?
F01Q C02G 1.285(4) . ?
C01S H01S 1.0000 . ?
C01S C02N 1.518(4) . ?
C01S C02O 1.522(4) . ?
C01T H01T 1.0000 . ?
C01T C02J 1.517(3) . ?
C01T C02P 1.519(3) . ?
C01U H01U 0.9500 . ?
C01U C029 1.381(4) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C021 1.389(3) . ?
C01X H01X 0.9500 . ?
C01Y C026 1.400(3) . ?
C01Y C1 1.520(3) . ?
C020 H020 0.9500 . ?
C020 C02B 1.385(4) . ?
C021 H021 0.9500 . ?
C023 F00M 1.278(9) . ?
C023 F00D 1.328(12) . ?
C023 F5 1.302(8) . ?
C024 F02E 1.276(6) . ?
C024 F02L 1.341(5) . ?
C024 F02M 1.261(6) . ?
C024 F3 1.300(5) . ?
C024 F02F 1.276(6) . ?
C024 F02N 1.331(5) . ?
C025 C02F 1.393(3) . ?
C025 C02K 1.520(3) . ?
C026 H026 0.9500 . ?
C026 C029 1.381(4) . ?
C027 H027 0.9500 . ?
C027 C028 1.371(3) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
F02A C02H 1.397(8) . ?
C02B H02B 0.9500 . ?
C02B C02F 1.379(4) . ?
F02D C02G 1.344(4) . ?
C02F H02F 0.9500 . ?
C02H F1 1.432(7) . ?
C02H F02B 1.291(10) . ?
C02H F01M 1.324(5) . ?
C02J H02A 0.9800 . ?
C02J H02C 0.9800 . ?
C02J H02D 0.9800 . ?
C02K H02K 1.0000 . ?
C02K C02R 1.516(5) . ?
C02K C02S 1.522(5) . ?
C02N H02E 0.9800 . ?
C02N H02G 0.9800 . ?
C02N H02H 0.9800 . ?
C02O H02I 0.9800 . ?
C02O H02J 0.9800 . ?
C02O H02L 0.9800 . ?
C02P H02M 0.9800 . ?
C02P H02N 0.9800 . ?
C02P H02O 0.9800 . ?
C02Q H02P 0.9800 . ?
C02Q H02Q 0.9800 . ?
C02Q H02R 0.9800 . ?
C02Q C1 1.540(4) . ?
C02R H02S 0.9800 . ?
C02R H02T 0.9800 . ?
C02R H02U 0.9800 . ?
C02S H02V 0.9800 . ?
C02S H02W 0.9800 . ?
C02S H02X 0.9800 . ?
C02U H02Y 0.9800 . ?
C02U H 0.9800 . ?
C02U HA 0.9800 . ?
C02U C1 1.489(5) . ?
C1 H1 0.97(4) . ?

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
N00D Cu01 N009 92.60(7) . 2_556 ?
C00O Cu01 N009 125.12(8) . 2_556 ?
C00O Cu01 N00D 142.27(7) . . ?
C00O N004 C00U 123.16(15) . . ?
C00O N004 C01X 111.35(16) . . ?
C01X N004 C00U 125.29(16) . . ?
C00O N007 C018 121.76(16) . . ?
C00O N007 C01J 111.40(17) . . ?
C01J N007 C018 126.79(17) . . ?
C01M N009 Cu01 122.97(15) . 2_546 ?
C01M N009 C01V 117.40(18) . . ?
C01V N009 Cu01 119.37(15) . 2_546 ?
C01W N00D Cu01 122.23(15) . . ?
C01W N00D C027 116.99(19) . . ?
C027 N00D Cu01 118.09(15) . . ?
C00Q C00I C00Z 115.96(17) . . ?
C00Q C00I B01Z 124.01(16) . . ?
C00Z C00I B01Z 119.96(16) . . ?
C00S C00J C00X 115.69(16) . . ?
C00S C00J B01Z 125.08(16) . . ?
C00X C00J B01Z 119.04(16) . . ?
C00R C00K H00K 118.8 . . ?
C00Y C00K H00K 118.8 . . ?
C00Y C00K C00R 122.30(17) . . ?
C00V C00M C014 115.74(17) . . ?
C00V C00M B01Z 122.42(16) . . ?
C014 C00M B01Z 121.47(16) . . ?
N004 C00O Cu01 129.41(14) . . ?
N007 C00O Cu01 126.71(14) . . ?
N007 C00O N004 103.87(15) . . ?
C00I C00Q H00Q 119.0 . . ?
C00I C00Q C00T 121.93(17) . . ?
C00T C00Q H00Q 119.0 . . ?
C00K C00R B01Z 122.04(16) . . ?
C017 C00R C00K 115.70(17) . . ?
C017 C00R B01Z 121.86(16) . . ?
C00J C00S H00S 119.0 . . ?
C015 C00S C00J 122.07(17) . . ?
C015 C00S H00S 119.0 . . ?
C00Q C00T C01K 119.92(18) . . ?
C016 C00T C00Q 120.98(18) . . ?
C016 C00T C01K 119.10(18) . . ?
C01G C00U N004 118.02(18) . . ?
C01Y C00U N004 118.73(18) . . ?
C01Y C00U C01G 123.24(19) . . ?
C00M C00V H00V 119.0 . . ?
C01I C00V C00M 122.07(19) . . ?
C01I C00V H00V 119.0 . . ?
C00J C00X H00X 118.8 . . ?
C011 C00X C00J 122.33(17) . . ?
C011 C00X H00X 118.8 . . ?
C00K C00Y C01O 120.79(18) . . ?
C00K C00Y C01R 120.04(18) . . ?
C01O C00Y C01R 119.11(18) . . ?
C00I C00Z H00Z 118.9 . . ?
C013 C00Z C00I 122.19(18) . . ?
C013 C00Z H00Z 118.9 . . ?
C011 C010 H010 121.0 . . ?
C015 C010 H010 121.0 . . ?
C015 C010 C011 117.98(17) . . ?
C00X C011 C02G 120.49(19) . . ?
C010 C011 C00X 120.74(18) . . ?
C010 C011 C02G 118.77(18) . . ?
C021 C012 C019 122.4(2) . . ?
C028 C012 C019 119.5(2) . . ?
C028 C012 C021 117.90(19) . . ?
C00Z C013 C022 120.68(19) . . ?
C016 C013 C00Z 120.80(18) . . ?
C016 C013 C022 118.51(19) . . ?
C00M C014 H014 118.9 . . ?
C01B C014 C00M 122.26(18) . . ?
C01B C014 H014 118.9 . . ?
C00S C015 C024 120.00(18) . . ?
C010 C015 C00S 121.19(18) . . ?
C010 C015 C024 118.81(18) . . ?
C00T C016 C013 118.13(18) . . ?
C00T C016 H016 120.9 . . ?
C013 C016 H016 120.9 . . ?
C00R C017 H017 118.9 . . ?
C01E C017 C00R 122.25(18) . . ?
C01E C017 H017 118.9 . . ?
C01A C018 N007 117.98(18) . . ?
C025 C018 N007 118.72(18) . . ?
C025 C018 C01A 123.3(2) . . ?
C01F C019 C012 171.1(2) . . ?
C018 C01A C01T 121.10(19) . . ?
C020 C01A C018 117.4(2) . . ?
C020 C01A C01T 121.4(2) . . ?
C014 C01B C02I 120.9(2) . . ?
C01H C01B C014 120.4(2) . . ?
C01H C01B C02I 118.7(2) . . ?
C01N C01D C01F 122.59(19) . . ?
C01N C01D C01P 118.09(19) . . ?
C01P C01D C01F 119.29(19) . . ?
C017 C01E C023 118.93(19) . . ?
C01O C01E C017 121.09(18) . . ?
C01O C01E C023 119.98(19) . . ?
C019 C01F C01D 174.7(2) . . ?
C00U C01G C01S 122.83(19) . . ?
C01U C01G C00U 117.3(2) . . ?
C01U C01G C01S 119.9(2) . . ?
C01B C01H H01H 120.8 . . ?
C01I C01H C01B 118.35(19) . . ?
C01I C01H H01H 120.8 . . ?
C00V C01I C02H 118.5(2) . . ?
C01H C01I C00V 121.01(19) . . ?
C01H C01I C02H 120.4(2) . . ?
N007 C01J H01J 126.6 . . ?
C01X C01J N007 106.76(18) . . ?
C01X C01J H01J 126.6 . . ?
F005 C01K C00T 112.88(18) . . ?
F006 C01K F005 103.0(2) . . ?
F006 C01K C00T 113.84(18) . . ?
F00B C01K F005 104.6(2) . . ?
F00B C01K F006 108.4(2) . . ?
F00B C01K C00T 113.20(19) . . ?
N009 C01M H01M 118.2 . . ?
N009 C01M C01N 123.6(2) . . ?
C01N C01M H01M 118.2 . . ?
C01D C01N H01N 120.7 . . ?
C01M C01N C01D 118.7(2) . . ?
C01M C01N H01N 120.7 . . ?
C00Y C01O H01O 121.1 . . ?
C01E C01O C00Y 117.82(18) . . ?
C01E C01O H01O 121.1 . . ?
C01D C01P H01P 120.5 . . ?
C01V C01P C01D 119.0(2) . . ?
C01V C01P H01P 120.5 . . ?
F002 C01R C00Y 112.48(17) . . ?
F003 C01R F002 105.6(2) . . ?
F003 C01R F008 107.2(2) . . ?
F003 C01R C00Y 112.95(18) . . ?
F008 C01R F002 106.09(19) . . ?
F008 C01R C00Y 112.06(19) . . ?
C01G C01S H01S 108.1 . . ?
C01G C01S C02N 110.8(2) . . ?
C01G C01S C02O 110.9(2) . . ?
C02N C01S H01S 108.1 . . ?
C02N C01S C02O 110.7(3) . . ?
C02O C01S H01S 108.1 . . ?
C01A C01T H01T 107.3 . . ?
C01A C01T C02J 112.9(2) . . ?
C01A C01T C02P 110.1(2) . . ?
C02J C01T H01T 107.3 . . ?
C02J C01T C02P 111.7(2) . . ?
C02P C01T H01T 107.3 . . ?
C01G C01U H01U 119.6 . . ?
C029 C01U C01G 120.8(2) . . ?
C029 C01U H01U 119.6 . . ?
N009 C01V C01P 123.2(2) . . ?
N009 C01V H01V 118.4 . . ?
C01P C01V H01V 118.4 . . ?
N00D C01W H01W 118.5 . . ?
N00D C01W C021 123.0(2) . . ?
C021 C01W H01W 118.5 . . ?
N004 C01X H01X 126.7 . . ?
C01J C01X N004 106.61(18) . . ?
C01J C01X H01X 126.7 . . ?
C00U C01Y C026 116.8(2) . . ?
C00U C01Y C1 122.6(2) . . ?
C026 C01Y C1 120.6(2) . . ?
C00I B01Z C00J 111.17(15) . . ?
C00I B01Z C00R 110.70(14) . . ?
C00M B01Z C00I 105.58(14) . . ?
C00M B01Z C00J 113.25(14) . . ?
C00M B01Z C00R 112.73(15) . . ?
C00R B01Z C00J 103.56(14) . . ?
C01A C020 H020 119.7 . . ?
C02B C020 C01A 120.7(2) . . ?
C02B C020 H020 119.7 . . ?
C012 C021 C01W 119.0(2) . . ?
C012 C021 H021 120.5 . . ?
C01W C021 H021 120.5 . . ?
F00E C022 F00G 105.9(2) . . ?
F00E C022 C013 113.71(19) . . ?
F00E C022 F01C 105.9(3) . . ?
F00G C022 C013 112.5(2) . . ?
F01C C022 F00G 106.0(2) . . ?
F01C C022 C013 112.2(2) . . ?
F00A C023 F00C 108.6(8) . . ?
F00A C023 F00L 104.1(7) . . ?
F00A C023 C01E 114.1(6) . . ?
F00C C023 F00L 108.0(8) . . ?
F00C C023 C01E 111.5(6) . . ?
F00L C023 C01E 110.0(5) . . ?
F00M C023 C01E 113.7(6) . . ?
F00M C023 F00D 106.0(10) . . ?
F00M C023 F5 102.2(8) . . ?
F00D C023 C01E 112.1(7) . . ?
F5 C023 C01E 114.4(5) . . ?
F5 C023 F00D 107.7(9) . . ?
F02E C024 C015 112.7(4) . . ?
F02E C024 F02L 103.4(5) . . ?
F02L C024 C015 111.2(3) . . ?
F02M C024 C015 114.1(3) . . ?
F02M C024 F02E 107.7(6) . . ?
F02M C024 F02L 107.0(5) . . ?
F3 C024 C015 114.1(2) . . ?
F3 C024 F02N 102.8(5) . . ?
F02F C024 C015 114.0(4) . . ?
F02F C024 F3 109.3(5) . . ?
F02F C024 F02N 103.9(5) . . ?
F02N C024 C015 111.7(3) . . ?
C018 C025 C02K 122.4(2) . . ?
C02F C025 C018 116.6(2) . . ?
C02F C025 C02K 121.0(2) . . ?
C01Y C026 H026 119.4 . . ?
C029 C026 C01Y 121.3(2) . . ?
C029 C026 H026 119.4 . . ?
N00D C027 H027 118.1 . . ?
N00D C027 C028 123.8(2) . . ?
C028 C027 H027 118.1 . . ?
C012 C028 H028 120.4 . . ?
C027 C028 C012 119.1(2) . . ?
C027 C028 H028 120.4 . . ?
C01U C029 C026 120.6(2) . . ?
C01U C029 H029 119.7 . . ?
C026 C029 H029 119.7 . . ?
C020 C02B H02B 120.0 . . ?
C02F C02B C020 120.1(2) . . ?
C02F C02B H02B 120.0 . . ?
C025 C02F H02F 119.0 . . ?
C02B C02F C025 121.9(2) . . ?
C02B C02F H02F 119.0 . . ?
F00W C02G C011 115.3(2) . . ?
F00W C02G F01Q 111.8(3) . . ?
F00W C02G F02D 102.6(3) . . ?
F01Q C02G C011 114.1(2) . . ?
F01Q C02G F02D 100.7(3) . . ?
F02D C02G C011 110.7(3) . . ?
F00F C02H C01I 109.3(5) . . ?
F00F C02H F02A 98.7(6) . . ?
F01L C02H F00F 111.6(8) . . ?
F01L C02H C01I 115.4(4) . . ?
F01L C02H F02A 113.5(6) . . ?
F02A C02H C01I 107.1(4) . . ?
F1 C02H C01I 110.8(4) . . ?
F02B C02H C01I 117.9(7) . . ?
F02B C02H F1 101.7(8) . . ?
F02B C02H F01M 110.0(6) . . ?
F01M C02H C01I 114.9(3) . . ?
F01M C02H F1 99.0(4) . . ?
F00H C02I F00N 110.9(3) . . ?
F00H C02I F00P 104.6(2) . . ?
F00H C02I C01B 114.3(2) . . ?
F00N C02I F00P 102.2(2) . . ?
F00N C02I C01B 113.1(2) . . ?
F00P C02I C01B 110.7(2) . . ?
C01T C02J H02A 109.5 . . ?
C01T C02J H02C 109.5 . . ?
C01T C02J H02D 109.5 . . ?
H02A C02J H02C 109.5 . . ?
H02A C02J H02D 109.5 . . ?
H02C C02J H02D 109.5 . . ?
C025 C02K H02K 107.5 . . ?
C025 C02K C02S 110.7(3) . . ?
C02R C02K C025 112.1(3) . . ?
C02R C02K H02K 107.5 . . ?
C02R C02K C02S 111.4(3) . . ?
C02S C02K H02K 107.5 . . ?
C01S C02N H02E 109.5 . . ?
C01S C02N H02G 109.5 . . ?
C01S C02N H02H 109.5 . . ?
H02E C02N H02G 109.5 . . ?
H02E C02N H02H 109.5 . . ?
H02G C02N H02H 109.5 . . ?
C01S C02O H02I 109.5 . . ?
C01S C02O H02J 109.5 . . ?
C01S C02O H02L 109.5 . . ?
H02I C02O H02J 109.5 . . ?
H02I C02O H02L 109.5 . . ?
H02J C02O H02L 109.5 . . ?
C01T C02P H02M 109.5 . . ?
C01T C02P H02N 109.5 . . ?
C01T C02P H02O 109.5 . . ?
H02M C02P H02N 109.5 . . ?
H02M C02P H02O 109.5 . . ?
H02N C02P H02O 109.5 . . ?
H02P C02Q H02Q 109.5 . . ?
H02P C02Q H02R 109.5 . . ?
H02Q C02Q H02R 109.5 . . ?
C1 C02Q H02P 109.5 . . ?
C1 C02Q H02Q 109.5 . . ?
C1 C02Q H02R 109.5 . . ?
C02K C02R H02S 109.5 . . ?
C02K C02R H02T 109.5 . . ?
C02K C02R H02U 109.5 . . ?
H02S C02R H02T 109.5 . . ?
H02S C02R H02U 109.5 . . ?
H02T C02R H02U 109.5 . . ?
C02K C02S H02V 109.5 . . ?
C02K C02S H02W 109.5 . . ?
C02K C02S H02X 109.5 . . ?
H02V C02S H02W 109.5 . . ?
H02V C02S H02X 109.5 . . ?
H02W C02S H02X 109.5 . . ?
H02Y C02U H 109.5 . . ?
H02Y C02U HA 109.5 . . ?
H C02U HA 109.5 . . ?
C1 C02U H02Y 109.5 . . ?
C1 C02U H 109.5 . . ?
C1 C02U HA 109.5 . . ?
C01Y C1 C02Q 111.4(2) . . ?
C01Y C1 H1 114(2) . . ?
C02Q C1 H1 95(2) . . ?
C02U C1 C01Y 111.7(3) . . ?
C02U C1 H1 116(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
Cu01 N009 C01M C01N -174.75(18) 2_546 . . . ?
Cu01 N009 C01V C01P 173.6(2) 2_546 . . . ?
Cu01 N00D C01W C021 156.93(19) . . . . ?
Cu01 N00D C027 C028 -157.7(2) . . . . ?
N004 C00U C01G C01S 2.3(3) . . . . ?
N004 C00U C01G C01U -177.29(18) . . . . ?
N004 C00U C01Y C026 176.6(2) . . . . ?
N004 C00U C01Y C1 -3.6(3) . . . . ?
N007 C018 C01A C01T 6.5(3) . . . . ?
N007 C018 C01A C020 -175.37(18) . . . . ?
N007 C018 C025 C02F 175.2(2) . . . . ?
N007 C018 C025 C02K -4.2(3) . . . . ?
N007 C01J C01X N004 -0.2(3) . . . . ?
N009 Cu01 C00O N004 -52.3(2) 2_556 . . . ?
N009 Cu01 C00O N007 129.45(16) 2_556 . . . ?
N009 C01M C01N C01D 1.5(4) . . . . ?
N00D Cu01 C00O N004 126.11(17) . . . . ?
N00D Cu01 C00O N007 -52.1(2) . . . . ?
N00D C01W C021 C012 0.1(4) . . . . ?
N00D C027 C028 C012 -0.1(4) . . . . ?
C00I C00Q C00T C016 0.8(3) . . . . ?
C00I C00Q C00T C01K -178.48(18) . . . . ?
C00I C00Z C013 C016 0.2(3) . . . . ?
C00I C00Z C013 C022 178.8(2) . . . . ?
C00J C00S C015 C010 -1.0(3) . . . . ?
C00J C00S C015 C024 179.06(19) . . . . ?
C00J C00X C011 C010 -0.1(3) . . . . ?
C00J C00X C011 C02G 179.7(2) . . . . ?
C00K C00R C017 C01E -1.5(3) . . . . ?
C00K C00R B01Z C00I -157.13(16) . . . . ?
C00K C00R B01Z C00J 83.65(19) . . . . ?
C00K C00R B01Z C00M -39.1(2) . . . . ?
C00K C00Y C01O C01E -0.9(3) . . . . ?
C00K C00Y C01R F002 35.1(3) . . . . ?
C00K C00Y C01R F003 154.5(2) . . . . ?
C00K C00Y C01R F008 -84.3(3) . . . . ?
C00M C00V C01I C01H -1.6(3) . . . . ?
C00M C00V C01I C02H 175.3(2) . . . . ?
C00M C014 C01B C01H -4.2(3) . . . . ?
C00M C014 C01B C02I 177.4(2) . . . . ?
C00O N004 C00U C01G 95.3(2) . . . . ?
C00O N004 C00U C01Y -84.1(2) . . . . ?
C00O N004 C01X C01J -0.3(3) . . . . ?
C00O N007 C018 C01A 89.2(2) . . . . ?
C00O N007 C018 C025 -88.5(2) . . . . ?
C00O N007 C01J C01X 0.6(3) . . . . ?
C00Q C00I C00Z C013 0.8(3) . . . . ?
C00Q C00I B01Z C00J -17.4(2) . . . . ?
C00Q C00I B01Z C00M 105.78(19) . . . . ?
C00Q C00I B01Z C00R -131.93(18) . . . . ?
C00Q C00T C016 C013 0.2(3) . . . . ?
C00Q C00T C01K F005 -97.3(2) . . . . ?
C00Q C00T C01K F006 19.7(3) . . . . ?
C00Q C00T C01K F00B 144.2(2) . . . . ?
C00R C00K C00Y C01O 1.9(3) . . . . ?
C00R C00K C00Y C01R 179.00(18) . . . . ?
C00R C017 C01E C01O 2.5(3) . . . . ?
C00R C017 C01E C023 -177.5(2) . . . . ?
C00S C00J C00X C011 -0.9(3) . . . . ?
C00S C00J B01Z C00I 132.61(18) . . . . ?
C00S C00J B01Z C00M 13.9(2) . . . . ?
C00S C00J B01Z C00R -108.49(19) . . . . ?
C00S C015 C024 F02E -145.0(7) . . . . ?
C00S C015 C024 F02L -29.4(7) . . . . ?
C00S C015 C024 F02M 91.7(8) . . . . ?
C00S C015 C024 F3 22.1(7) . . . . ?
C00S C015 C024 F02F -104.5(8) . . . . ?
C00S C015 C024 F02N 138.1(7) . . . . ?
C00U N004 C00O Cu01 7.0(3) . . . . ?
C00U N004 C00O N007 -174.48(17) . . . . ?
C00U N004 C01X C01J 174.72(19) . . . . ?
C00U C01G C01S C02N 122.9(2) . . . . ?
C00U C01G C01S C02O -113.8(3) . . . . ?
C00U C01G C01U C029 -0.1(3) . . . . ?
C00U C01Y C026 C029 1.6(4) . . . . ?
C00U C01Y C1 C02Q -124.1(3) . . . . ?
C00U C01Y C1 C02U 115.3(3) . . . . ?
C00V C00M C014 C01B 5.0(3) . . . . ?
C00V C00M B01Z C00I 93.00(19) . . . . ?
C00V C00M B01Z C00J -145.15(17) . . . . ?
C00V C00M B01Z C00R -28.0(2) . . . . ?
C00V C01I C02H F00F 56.6(5) . . . . ?
C00V C01I C02H F01L -70.1(10) . . . . ?
C00V C01I C02H F02A 162.5(7) . . . . ?
C00V C01I C02H F1 -41.3(5) . . . . ?
C00V C01I C02H F02B 75.2(9) . . . . ?
C00V C01I C02H F01M -152.5(5) . . . . ?
C00X C00J C00S C015 1.4(3) . . . . ?
C00X C00J B01Z C00I -52.6(2) . . . . ?
C00X C00J B01Z C00M -171.24(16) . . . . ?
C00X C00J B01Z C00R 66.3(2) . . . . ?
C00X C011 C02G F00W 12.9(4) . . . . ?
C00X C011 C02G F01Q 144.3(3) . . . . ?
C00X C011 C02G F02D -103.0(3) . . . . ?
C00Y C00K C00R C017 -0.6(3) . . . . ?
C00Y C00K C00R B01Z -173.43(17) . . . . ?
C00Z C00I C00Q C00T -1.3(3) . . . . ?
C00Z C00I B01Z C00J 165.77(16) . . . . ?
C00Z C00I B01Z C00M -71.0(2) . . . . ?
C00Z C00I B01Z C00R 51.2(2) . . . . ?
C00Z C013 C016 C00T -0.7(3) . . . . ?
C00Z C013 C022 F00E 15.3(3) . . . . ?
C00Z C013 C022 F00G 135.7(2) . . . . ?
C00Z C013 C022 F01C -104.8(3) . . . . ?
C010 C011 C02G F00W -167.3(3) . . . . ?
C010 C011 C02G F01Q -36.0(4) . . . . ?
C010 C011 C02G F02D 76.7(3) . . . . ?
C010 C015 C024 F02E 35.0(7) . . . . ?
C010 C015 C024 F02L 150.6(7) . . . . ?
C010 C015 C024 F02M -88.3(8) . . . . ?
C010 C015 C024 F3 -157.9(7) . . . . ?
C010 C015 C024 F02F 75.5(8) . . . . ?
C010 C015 C024 F02N -41.9(7) . . . . ?
C011 C010 C015 C00S -0.1(3) . . . . ?
C011 C010 C015 C024 179.9(2) . . . . ?
C014 C00M C00V C01I -2.1(3) . . . . ?
C014 C00M B01Z C00I -79.7(2) . . . . ?
C014 C00M B01Z C00J 42.2(2) . . . . ?
C014 C00M B01Z C00R 159.33(16) . . . . ?
C014 C01B C01H C01I 0.2(3) . . . . ?
C014 C01B C02I F00H -5.8(4) . . . . ?
C014 C01B C02I F00N 122.4(3) . . . . ?
C014 C01B C02I F00P -123.5(2) . . . . ?
C015 C010 C011 C00X 0.6(3) . . . . ?
C015 C010 C011 C02G -179.1(2) . . . . ?
C016 C00T C01K F005 83.4(2) . . . . ?
C016 C00T C01K F006 -159.6(2) . . . . ?
C016 C00T C01K F00B -35.2(3) . . . . ?
C016 C013 C022 F00E -166.1(2) . . . . ?
C016 C013 C022 F00G -45.7(3) . . . . ?
C016 C013 C022 F01C 73.8(3) . . . . ?
C017 C00R B01Z C00I 30.5(2) . . . . ?
C017 C00R B01Z C00J -88.69(19) . . . . ?
C017 C00R B01Z C00M 148.55(17) . . . . ?
C017 C01E C01O C00Y -1.2(3) . . . . ?
C017 C01E C023 F00A -175.5(6) . . . . ?
C017 C01E C023 F00C 61.0(9) . . . . ?
C017 C01E C023 F00L -58.9(7) . . . . ?
C017 C01E C023 F00M 45.3(9) . . . . ?
C017 C01E C023 F00D 165.4(14) . . . . ?
C017 C01E C023 F5 -71.6(8) . . . . ?
C018 N007 C00O Cu01 0.1(3) . . . . ?
C018 N007 C00O N004 -178.51(17) . . . . ?
C018 N007 C01J C01X 178.2(2) . . . . ?
C018 C01A C01T C02J -139.9(2) . . . . ?
C018 C01A C01T C02P 94.6(3) . . . . ?
C018 C01A C020 C02B -0.2(3) . . . . ?
C018 C025 C02F C02B 0.6(4) . . . . ?
C018 C025 C02K C02R -123.0(3) . . . . ?
C018 C025 C02K C02S 111.9(3) . . . . ?
C019 C012 C021 C01W -170.7(2) . . . . ?
C019 C012 C028 C027 170.9(2) . . . . ?
C01A C018 C025 C02F -2.4(3) . . . . ?
C01A C018 C025 C02K 178.3(2) . . . . ?
C01A C020 C02B C02F -1.4(4) . . . . ?
C01B C01H C01I C00V 2.6(3) . . . . ?
C01B C01H C01I C02H -174.3(2) . . . . ?
C01D C01P C01V N009 1.3(4) . . . . ?
C01F C01D C01N C01M -179.3(2) . . . . ?
C01F C01D C01P C01V 178.0(2) . . . . ?
C01G C00U C01Y C026 -2.8(3) . . . . ?
C01G C00U C01Y C1 177.1(2) . . . . ?
C01G C01U C029 C026 -1.1(4) . . . . ?
C01H C01B C02I F00H 175.8(3) . . . . ?
C01H C01B C02I F00N -56.0(4) . . . . ?
C01H C01B C02I F00P 58.0(3) . . . . ?
C01H C01I C02H F00F -126.5(5) . . . . ?
C01H C01I C02H F01L 106.9(10) . . . . ?
C01H C01I C02H F02A -20.6(8) . . . . ?
C01H C01I C02H F1 135.6(4) . . . . ?
C01H C01I C02H F02B -107.9(9) . . . . ?
C01H C01I C02H F01M 24.4(5) . . . . ?
C01J N007 C00O Cu01 177.78(15) . . . . ?
C01J N007 C00O N004 -0.8(2) . . . . ?
C01J N007 C018 C01A -88.2(3) . . . . ?
C01J N007 C018 C025 94.1(3) . . . . ?
C01K C00T C016 C013 179.53(18) . . . . ?
C01M N009 C01V C01P -0.7(4) . . . . ?
C01N C01D C01P C01V -0.4(4) . . . . ?
C01O C00Y C01R F002 -147.7(2) . . . . ?
C01O C00Y C01R F003 -28.3(3) . . . . ?
C01O C00Y C01R F008 92.9(3) . . . . ?
C01O C01E C023 F00A 4.6(7) . . . . ?
C01O C01E C023 F00C -119.0(9) . . . . ?
C01O C01E C023 F00L 121.2(7) . . . . ?
C01O C01E C023 F00M -134.6(9) . . . . ?
C01O C01E C023 F00D -14.5(14) . . . . ?
C01O C01E C023 F5 108.5(7) . . . . ?
C01P C01D C01N C01M -0.9(3) . . . . ?
C01R C00Y C01O C01E -178.1(2) . . . . ?
C01S C01G C01U C029 -179.7(2) . . . . ?
C01T C01A C020 C02B 177.9(2) . . . . ?
C01U C01G C01S C02N -57.5(3) . . . . ?
C01U C01G C01S C02O 65.8(3) . . . . ?
C01V N009 C01M C01N -0.7(3) . . . . ?
C01W N00D C027 C028 4.2(4) . . . . ?
C01X N004 C00O Cu01 -177.86(16) . . . . ?
C01X N004 C00O N007 0.7(2) . . . . ?
C01X N004 C00U C01G -79.1(3) . . . . ?
C01X N004 C00U C01Y 101.5(2) . . . . ?
C01Y C00U C01G C01S -178.3(2) . . . . ?
C01Y C00U C01G C01U 2.0(3) . . . . ?
C01Y C026 C029 C01U 0.3(4) . . . . ?
B01Z C00I C00Q C00T -178.22(17) . . . . ?
B01Z C00I C00Z C013 177.84(17) . . . . ?
B01Z C00J C00S C015 176.42(17) . . . . ?
B01Z C00J C00X C011 -176.19(18) . . . . ?
B01Z C00M C00V C01I -175.19(17) . . . . ?
B01Z C00M C014 C01B 178.12(18) . . . . ?
B01Z C00R C017 C01E 171.30(18) . . . . ?
C020 C01A C01T C02J 42.0(3) . . . . ?
C020 C01A C01T C02P -83.5(3) . . . . ?
C020 C02B C02F C025 1.2(4) . . . . ?
C021 C012 C028 C027 -4.1(4) . . . . ?
C022 C013 C016 C00T -179.28(19) . . . . ?
C023 C01E C01O C00Y 178.7(2) . . . . ?
C025 C018 C01A C01T -176.0(2) . . . . ?
C025 C018 C01A C020 2.2(3) . . . . ?
C026 C01Y C1 C02Q 55.8(4) . . . . ?
C026 C01Y C1 C02U -64.9(4) . . . . ?
C027 N00D C01W C021 -4.1(4) . . . . ?
C028 C012 C021 C01W 4.1(3) . . . . ?
C02F C025 C02K C02R 57.6(4) . . . . ?
C02F C025 C02K C02S -67.5(4) . . . . ?
C02I C01B C01H C01I 178.7(2) . . . . ?
C02K C025 C02F C02B 180.0(3) . . . . ?
C1 C01Y C026 C029 -178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.707
