# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_210614-2
_database_code_depnum_ccdc_archive 'CCDC 2153817'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki University
Japan
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H41 Cu F3 N4 O6 S'
_chemical_formula_moiety         'C29 H41 Cu F3 N4 O6 S'
_chemical_formula_weight         694.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1539(3)
_cell_length_b                   12.0599(4)
_cell_length_c                   13.1132(5)
_cell_angle_alpha                80.675(6)
_cell_angle_beta                 84.497(6)
_cell_angle_gamma                87.330(6)
_cell_volume                     1576.46(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12330
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726.00
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15410
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7157
_reflns_number_gt                5263
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1197
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7157
_refine_ls_number_parameters     421
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0546P)²+2.1483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59838(4) 0.34874(3) 0.61152(3) 0.01931(11) Uani 1 1 d . . . . .
S1 S 0.66284(8) 0.77816(7) 0.71149(7) 0.02787(19) Uani 1 1 d . . . . .
F1 F 0.8214(5) 0.8340(3) 0.8343(4) 0.153(3) Uani 1 1 d . . . . .
F2 F 0.8999(4) 0.7097(5) 0.7486(3) 0.168(3) Uani 1 1 d . . . . .
F3 F 0.7635(3) 0.6683(2) 0.87730(19) 0.0519(7) Uani 1 1 d . . . . .
O1 O 0.4185(2) 0.41054(17) 0.63150(17) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.6540(2) 0.5048(2) 0.5529(2) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.631(4) 0.533(3) 0.494(4) 0.032(11) Uiso 1 1 d . . . . .
H2 H 0.644(4) 0.539(4) 0.590(3) 0.028(13) Uiso 1 1 d . . . . .
O3 O 0.5543(3) 0.8062(3) 0.7807(2) 0.0673(11) Uani 1 1 d . . . . .
O4 O 0.6482(5) 0.6755(3) 0.6740(3) 0.0800(14) Uani 1 1 d . . . . .
O5 O 0.7100(2) 0.8693(2) 0.6347(2) 0.0338(6) Uani 1 1 d . . . . .
O6 O 0.3141(3) 0.8912(3) 0.7227(2) 0.0453(7) Uani 1 1 d D . . . .
H4 H 0.387(6) 0.862(11) 0.730(11) 0.29(7) Uiso 1 1 d D . . . .
N1 N 0.7748(2) 0.2783(2) 0.5584(2) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.6059(3) 0.2687(2) 0.7819(2) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.5338(2) 0.1939(2) 0.5989(2) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.0340(3) 0.1286(2) 0.8622(2) 0.0303(7) Uani 1 1 d . . . . .
C1 C 0.3220(3) 0.3473(2) 0.6889(2) 0.0174(6) Uani 1 1 d . . . . .
C2 C 0.2363(3) 0.3869(3) 0.7682(2) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.1426(3) 0.3127(3) 0.8235(2) 0.0229(7) Uani 1 1 d . . . . .
H3 H 0.0864 0.3379 0.8779 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1269(3) 0.2043(3) 0.8036(3) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.2090(3) 0.1687(3) 0.7231(3) 0.0222(6) Uani 1 1 d . . . . .
H5 H 0.1996 0.0958 0.7066 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3045(3) 0.2384(3) 0.6667(2) 0.0197(6) Uani 1 1 d . . . . .
C7 C 0.3906(3) 0.1986(3) 0.5804(2) 0.0211(6) Uani 1 1 d . . . . .
H7A H 0.3774 0.2497 0.5148 0.025 Uiso 1 1 calc R U . . .
H7B H 0.3638 0.1227 0.5725 0.025 Uiso 1 1 calc R U . . .
C8 C 0.9208(4) 0.4060(3) 0.6188(3) 0.0388(9) Uani 1 1 d . . . . .
H8A H 1.0156 0.4189 0.6164 0.047 Uiso 1 1 calc R U . . .
H8B H 0.8757 0.4737 0.5849 0.047 Uiso 1 1 calc R U . . .
H8C H 0.8841 0.3883 0.6912 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9005(3) 0.3097(3) 0.5636(3) 0.0306(8) Uani 1 1 d . . . . .
C10 C 1.0073(3) 0.2533(3) 0.5181(3) 0.0362(9) Uani 1 1 d . . . . .
H10 H 1.0945 0.2782 0.5193 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9884(4) 0.1625(4) 0.4717(3) 0.0401(10) Uani 1 1 d . . . . .
H11 H 1.0618 0.1236 0.4416 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8598(3) 0.1277(3) 0.4690(3) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.8436 0.0641 0.4383 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7565(3) 0.1888(3) 0.5126(2) 0.0236(7) Uani 1 1 d . . . . .
C14 C 0.6142(3) 0.1602(3) 0.5086(3) 0.0236(7) Uani 1 1 d . . . . .
H14A H 0.5807 0.2002 0.4436 0.028 Uiso 1 1 calc R U . . .
H14B H 0.6079 0.0784 0.5095 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6839(4) 0.4218(3) 0.8585(3) 0.0317(8) Uani 1 1 d . . . . .
H15A H 0.6783 0.4473 0.9260 0.038 Uiso 1 1 calc R U . . .
H15B H 0.7768 0.4071 0.8354 0.038 Uiso 1 1 calc R U . . .
H15C H 0.6456 0.4801 0.8077 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6085(3) 0.3155(3) 0.8680(3) 0.0256(7) Uani 1 1 d . . . . .
C17 C 0.5471(4) 0.2671(3) 0.9626(3) 0.0332(8) Uani 1 1 d . . . . .
H17 H 0.5498 0.3022 1.0222 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4817(4) 0.1677(3) 0.9701(3) 0.0375(9) Uani 1 1 d . . . . .
H18 H 0.4378 0.1345 1.0342 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4815(4) 0.1176(3) 0.8827(3) 0.0302(8) Uani 1 1 d . . . . .
H19 H 0.4385 0.0487 0.8859 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5449(3) 0.1693(3) 0.7904(2) 0.0216(6) Uani 1 1 d . . . . .
C21 C 0.5580(3) 0.1135(3) 0.6957(3) 0.0231(7) Uani 1 1 d . . . . .
H21A H 0.4940 0.0524 0.7051 0.028 Uiso 1 1 calc R U . . .
H21B H 0.6481 0.0792 0.6876 0.028 Uiso 1 1 calc R U . . .
C22 C -0.0293(4) 0.1615(4) 0.9578(3) 0.0446(10) Uani 1 1 d . . . . .
H22A H -0.0909 0.1037 0.9916 0.053 Uiso 1 1 calc R U . . .
H22B H 0.0384 0.1695 1.0044 0.053 Uiso 1 1 calc R U . . .
H22C H -0.0779 0.2333 0.9416 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0632(4) 0.0905(4) 0.8018(4) 0.0445(10) Uani 1 1 d . . . . .
H23A H -0.1230 0.0390 0.8476 0.053 Uiso 1 1 calc R U . . .
H23B H -0.1143 0.1555 0.7693 0.053 Uiso 1 1 calc R U . . .
H23C H -0.0176 0.0515 0.7479 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2399(3) 0.5081(3) 0.7907(3) 0.0234(7) Uani 1 1 d . . . . .
C25 C 0.1327(4) 0.5322(3) 0.8761(3) 0.0323(8) Uani 1 1 d . . . . .
H25A H 0.1451 0.4797 0.9401 0.039 Uiso 1 1 calc R U . . .
H25B H 0.1396 0.6095 0.8889 0.039 Uiso 1 1 calc R U . . .
H25C H 0.0451 0.5228 0.8538 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3745(3) 0.5286(3) 0.8272(3) 0.0315(8) Uani 1 1 d . . . . .
H26A H 0.3892 0.4753 0.8902 0.038 Uiso 1 1 calc R U . . .
H26B H 0.4447 0.5180 0.7727 0.038 Uiso 1 1 calc R U . . .
H26C H 0.3754 0.6056 0.8421 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2173(4) 0.5917(3) 0.6922(3) 0.0307(8) Uani 1 1 d . . . . .
H27A H 0.1314 0.5788 0.6687 0.037 Uiso 1 1 calc R U . . .
H27B H 0.2183 0.6686 0.7072 0.037 Uiso 1 1 calc R U . . .
H27C H 0.2877 0.5810 0.6378 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7948(4) 0.7445(4) 0.7971(4) 0.0481(11) Uani 1 1 d . . . . .
C29 C 0.2272(4) 0.8729(4) 0.8151(4) 0.0421(10) Uani 1 1 d . . . . .
H29A H 0.244(6) 0.798(5) 0.870(5) 0.09(2) Uiso 1 1 d . . . . .
H29B H 0.229(5) 0.939(5) 0.863(4) 0.078(17) Uiso 1 1 d . . . . .
H29C H 0.134(6) 0.861(5) 0.801(4) 0.082(18) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.951(2) . ?
Cu1 O2 2.000(2) . ?
Cu1 N3 2.044(3) . ?
Cu1 N1 2.056(3) . ?
Cu1 N2 2.293(3) . ?
S1 O3 1.423(3) . ?
S1 O4 1.423(3) . ?
S1 O5 1.432(3) . ?
S1 C28 1.819(4) . ?
F1 C28 1.304(6) . ?
F2 C28 1.277(6) . ?
F3 C28 1.304(5) . ?
O1 C1 1.360(4) . ?
O2 H1 0.84(4) . ?
O2 H2 0.68(4) . ?
O6 C29 1.422(5) . ?
O6 H4 0.82(2) . ?
N1 C13 1.345(4) . ?
N1 C9 1.359(4) . ?
N2 C16 1.344(4) . ?
N2 C20 1.358(4) . ?
N3 C14 1.474(4) . ?
N3 C7 1.494(4) . ?
N3 C21 1.501(4) . ?
N4 C4 1.424(4) . ?
N4 C23 1.456(5) . ?
N4 C22 1.458(5) . ?
C1 C6 1.413(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.403(4) . ?
C2 C24 1.540(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.490(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.496(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.391(5) . ?
C10 C11 1.365(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.505(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.386(5) . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.499(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.533(5) . ?
C24 C26 1.533(5) . ?
C24 C25 1.538(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 1.08(6) . ?
C29 H29B 1.09(6) . ?
C29 H29C 1.00(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 87.59(9) . . ?
O1 Cu1 N3 92.70(9) . . ?
O2 Cu1 N3 152.99(11) . . ?
O1 Cu1 N1 166.91(10) . . ?
O2 Cu1 N1 92.68(11) . . ?
N3 Cu1 N1 81.16(10) . . ?
O1 Cu1 N2 94.48(9) . . ?
O2 Cu1 N2 124.45(11) . . ?
N3 Cu1 N2 82.48(10) . . ?
N1 Cu1 N2 96.14(10) . . ?
O3 S1 O4 113.6(3) . . ?
O3 S1 O5 115.1(2) . . ?
O4 S1 O5 115.17(19) . . ?
O3 S1 C28 102.3(2) . . ?
O4 S1 C28 103.3(2) . . ?
O5 S1 C28 105.29(18) . . ?
C1 O1 Cu1 120.64(18) . . ?
Cu1 O2 H1 118(3) . . ?
Cu1 O2 H2 110(4) . . ?
H1 O2 H2 115(4) . . ?
C29 O6 H4 112(10) . . ?
C13 N1 C9 118.7(3) . . ?
C13 N1 Cu1 111.96(19) . . ?
C9 N1 Cu1 129.4(3) . . ?
C16 N2 C20 118.1(3) . . ?
C16 N2 Cu1 131.0(2) . . ?
C20 N2 Cu1 104.90(19) . . ?
C14 N3 C7 109.7(2) . . ?
C14 N3 C21 110.5(2) . . ?
C7 N3 C21 110.5(2) . . ?
C14 N3 Cu1 105.22(19) . . ?
C7 N3 Cu1 111.60(19) . . ?
C21 N3 Cu1 109.16(19) . . ?
C4 N4 C23 114.6(3) . . ?
C4 N4 C22 116.3(3) . . ?
C23 N4 C22 110.9(3) . . ?
O1 C1 C6 118.4(3) . . ?
O1 C1 C2 122.9(3) . . ?
C6 C1 C2 118.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C24 120.4(3) . . ?
C1 C2 C24 122.1(3) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 N4 119.0(3) . . ?
C3 C4 N4 123.5(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 118.8(3) . . ?
C6 C7 N3 112.2(2) . . ?
C6 C7 H7A 109.2 . . ?
N3 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
N3 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 120.3(4) . . ?
N1 C9 C8 118.5(3) . . ?
C10 C9 C8 121.1(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N1 C13 C12 123.2(3) . . ?
N1 C13 C14 115.5(3) . . ?
C12 C13 C14 121.3(3) . . ?
N3 C14 C13 109.3(3) . . ?
N3 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N3 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 121.7(3) . . ?
N2 C16 C15 117.4(3) . . ?
C17 C16 C15 120.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
N2 C20 C19 122.5(3) . . ?
N2 C20 C21 116.3(3) . . ?
C19 C20 C21 121.0(3) . . ?
C20 C21 N3 112.5(3) . . ?
C20 C21 H21A 109.1 . . ?
N3 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
N3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C26 109.3(3) . . ?
C27 C24 C25 107.9(3) . . ?
C26 C24 C25 107.5(3) . . ?
C27 C24 C2 109.8(3) . . ?
C26 C24 C2 110.1(3) . . ?
C25 C24 C2 112.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F2 C28 F1 108.8(5) . . ?
F2 C28 F3 107.9(4) . . ?
F1 C28 F3 106.0(4) . . ?
F2 C28 S1 111.2(4) . . ?
F1 C28 S1 109.4(3) . . ?
F3 C28 S1 113.4(3) . . ?
O6 C29 H29A 117(3) . . ?
O6 C29 H29B 113(3) . . ?
H29A C29 H29B 102(4) . . ?
O6 C29 H29C 112(3) . . ?
H29A C29 H29C 100(4) . . ?
H29B C29 H29C 110(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C6 -50.1(3) . . . . ?
Cu1 O1 C1 C2 131.3(2) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
O1 C1 C2 C24 4.2(4) . . . . ?
C6 C1 C2 C24 -174.3(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C24 C2 C3 C4 175.7(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 N4 178.2(3) . . . . ?
C23 N4 C4 C5 -60.6(4) . . . . ?
C22 N4 C4 C5 167.8(3) . . . . ?
C23 N4 C4 C3 120.7(4) . . . . ?
C22 N4 C4 C3 -11.0(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
N4 C4 C5 C6 -177.5(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
O1 C1 C6 C5 179.1(3) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
O1 C1 C6 C7 -1.2(4) . . . . ?
C2 C1 C6 C7 177.4(3) . . . . ?
C5 C6 C7 N3 -118.9(3) . . . . ?
C1 C6 C7 N3 61.4(4) . . . . ?
C14 N3 C7 C6 -176.8(3) . . . . ?
C21 N3 C7 C6 61.1(3) . . . . ?
Cu1 N3 C7 C6 -60.6(3) . . . . ?
C13 N1 C9 C10 3.0(5) . . . . ?
Cu1 N1 C9 C10 -176.9(2) . . . . ?
C13 N1 C9 C8 -177.3(3) . . . . ?
Cu1 N1 C9 C8 2.8(5) . . . . ?
N1 C9 C10 C11 -3.0(5) . . . . ?
C8 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C9 N1 C13 C12 -0.9(5) . . . . ?
Cu1 N1 C13 C12 179.0(3) . . . . ?
C9 N1 C13 C14 -179.2(3) . . . . ?
Cu1 N1 C13 C14 0.7(3) . . . . ?
C11 C12 C13 N1 -1.1(5) . . . . ?
C11 C12 C13 C14 177.1(3) . . . . ?
C7 N3 C14 C13 163.2(3) . . . . ?
C21 N3 C14 C13 -74.7(3) . . . . ?
Cu1 N3 C14 C13 43.0(3) . . . . ?
N1 C13 C14 N3 -30.0(4) . . . . ?
C12 C13 C14 N3 151.6(3) . . . . ?
C20 N2 C16 C17 -2.4(5) . . . . ?
Cu1 N2 C16 C17 145.9(3) . . . . ?
C20 N2 C16 C15 176.2(3) . . . . ?
Cu1 N2 C16 C15 -35.6(4) . . . . ?
N2 C16 C17 C18 0.4(5) . . . . ?
C15 C16 C17 C18 -178.1(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C16 N2 C20 C19 2.7(4) . . . . ?
Cu1 N2 C20 C19 -153.0(3) . . . . ?
C16 N2 C20 C21 -173.1(3) . . . . ?
Cu1 N2 C20 C21 31.2(3) . . . . ?
C18 C19 C20 N2 -1.0(5) . . . . ?
C18 C19 C20 C21 174.5(3) . . . . ?
N2 C20 C21 N3 -45.8(4) . . . . ?
C19 C20 C21 N3 138.3(3) . . . . ?
C14 N3 C21 C20 148.4(3) . . . . ?
C7 N3 C21 C20 -90.0(3) . . . . ?
Cu1 N3 C21 C20 33.1(3) . . . . ?
C3 C2 C24 C27 -120.2(3) . . . . ?
C1 C2 C24 C27 57.0(4) . . . . ?
C3 C2 C24 C26 119.4(3) . . . . ?
C1 C2 C24 C26 -63.4(4) . . . . ?
C3 C2 C24 C25 -0.2(4) . . . . ?
C1 C2 C24 C25 176.9(3) . . . . ?
O3 S1 C28 F2 175.8(4) . . . . ?
O4 S1 C28 F2 57.6(5) . . . . ?
O5 S1 C28 F2 -63.6(4) . . . . ?
O3 S1 C28 F1 -64.0(5) . . . . ?
O4 S1 C28 F1 177.8(4) . . . . ?
O5 S1 C28 F1 56.6(4) . . . . ?
O3 S1 C28 F3 54.0(4) . . . . ?
O4 S1 C28 F3 -64.2(4) . . . . ?
O5 S1 C28 F3 174.7(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H1 O1 . . 2_666 2.628(3) 0.838 1.790 177.9 no
O2 H2 O4 . . . 2.791(5) 0.679 2.133 163.6 no
O6 H4 O3 . . . 2.730(4) 0.816 1.932 165.9 no

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


####################################################################### 
# 
# 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_201224-Cu-2
_database_code_depnum_ccdc_archive 'CCDC 2153820'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki University
Japan
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C25 H30 B Cu F4 N4 O'
_chemical_formula_moiety         'C25 H30 B Cu F4 N4 O'
_chemical_formula_weight         552.89
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7190(8)
_cell_length_b                   22.498(2)
_cell_length_c                   12.1552(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.257(7)
_cell_angle_gamma                90.0000
_cell_volume                     2564.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15819
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144.00
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_T_max  0.913

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23747
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5836
_reflns_number_gt                3628
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2140
_refine_ls_wR_factor_gt          0.1806
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5836
_refine_ls_number_parameters     329
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1067P)²+2.3557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60526(6) 0.36957(3) 0.64610(5) 0.0347(2) Uani 1 1 d . . . . .
F1 F 0.5266(3) 0.65305(15) 0.7438(2) 0.0498(8) Uani 1 1 d . . . . .
F2 F 0.6281(4) 0.67124(14) 0.9330(3) 0.0524(8) Uani 1 1 d . . . . .
F3 F 0.6496(3) 0.58098(15) 0.8582(3) 0.0571(9) Uani 1 1 d . . . . .
F4 F 0.4340(4) 0.61045(17) 0.8777(3) 0.0578(9) Uani 1 1 d . . . . .
O1 O 0.2196(4) 0.38282(17) 0.6070(3) 0.0433(8) Uani 1 1 d . . . . .
N1 N 0.4191(4) 0.59210(18) 0.4985(3) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.4887(4) 0.29661(17) 0.6769(3) 0.0337(9) Uani 1 1 d . . . . .
N3 N 0.8051(4) 0.37475(17) 0.7587(3) 0.0325(8) Uani 1 1 d . . . . .
N4 N 0.5483(4) 0.40233(18) 0.7985(3) 0.0339(9) Uani 1 1 d . . . . .
C1 C 0.3711(5) 0.5417(2) 0.5259(4) 0.0320(10) Uani 1 1 d . . . . .
C2 C 0.2729(5) 0.5063(2) 0.4389(4) 0.0334(10) Uani 1 1 d . . . . .
H2 H 0.2474 0.5206 0.3645 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2175(5) 0.4544(2) 0.4604(4) 0.0327(10) Uani 1 1 d . . . . .
C4 C 0.2649(5) 0.4300(2) 0.5803(4) 0.0362(11) Uani 1 1 d . . . . .
C5 C 0.3678(5) 0.4653(2) 0.6682(4) 0.0330(10) Uani 1 1 d . . . . .
C6 C 0.4124(5) 0.5183(2) 0.6417(4) 0.0340(10) Uani 1 1 d . . . . .
H6 H 0.4718 0.5409 0.6989 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4166(5) 0.4387(2) 0.7861(4) 0.0353(10) Uani 1 1 d . . . . .
H7A H 0.4355 0.4703 0.8424 0.042 Uiso 1 1 calc R U . . .
H7B H 0.3414 0.4138 0.8002 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4648(6) 0.2503(2) 0.4927(4) 0.0450(12) Uani 1 1 d . . . . .
H8A H 0.4119 0.2188 0.4471 0.054 Uiso 1 1 calc R U . . .
H8B H 0.4437 0.2872 0.4523 0.054 Uiso 1 1 calc R U . . .
H8C H 0.5650 0.2421 0.5082 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4237(5) 0.2543(2) 0.6026(4) 0.0379(11) Uani 1 1 d . . . . .
C10 C 0.3246(5) 0.2157(2) 0.6289(4) 0.0412(12) Uani 1 1 d . . . . .
H10 H 0.2807 0.1867 0.5769 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2923(5) 0.2207(2) 0.7321(4) 0.0419(12) Uani 1 1 d . . . . .
H11 H 0.2249 0.1957 0.7497 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3607(5) 0.2629(2) 0.8088(4) 0.0387(11) Uani 1 1 d . . . . .
H12 H 0.3416 0.2663 0.8797 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4579(5) 0.3003(2) 0.7795(4) 0.0355(11) Uani 1 1 d . . . . .
C14 C 0.5409(5) 0.3464(2) 0.8595(4) 0.0365(11) Uani 1 1 d . . . . .
H14A H 0.4955 0.3536 0.9204 0.044 Uiso 1 1 calc R U . . .
H14B H 0.6367 0.3319 0.8935 0.044 Uiso 1 1 calc R U . . .
C15 C 0.9117(6) 0.3095(3) 0.6459(5) 0.0467(13) Uani 1 1 d . . . . .
H15A H 1.0042 0.2954 0.6437 0.056 Uiso 1 1 calc R U . . .
H15B H 0.8531 0.2764 0.6546 0.056 Uiso 1 1 calc R U . . .
H15C H 0.8682 0.3301 0.5762 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9269(5) 0.3511(2) 0.7444(4) 0.0383(11) Uani 1 1 d . . . . .
C17 C 1.0585(5) 0.3635(2) 0.8205(5) 0.0431(12) Uani 1 1 d . . . . .
H17 H 1.1417 0.3481 0.8078 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0652(5) 0.3987(3) 0.9146(5) 0.0469(13) Uani 1 1 d . . . . .
H18 H 1.1525 0.4072 0.9658 0.056 Uiso 1 1 calc R U . . .
C19 C 0.9402(5) 0.4212(2) 0.9313(4) 0.0413(12) Uani 1 1 d . . . . .
H19 H 0.9416 0.4438 0.9957 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8123(5) 0.4098(2) 0.8511(4) 0.0370(11) Uani 1 1 d . . . . .
C21 C 0.6734(5) 0.4375(2) 0.8604(4) 0.0375(11) Uani 1 1 d . . . . .
H21A H 0.6740 0.4403 0.9401 0.045 Uiso 1 1 calc R U . . .
H21B H 0.6659 0.4774 0.8294 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1036(5) 0.4196(2) 0.3725(4) 0.0367(11) Uani 1 1 d . . . . .
C23 C 0.0673(6) 0.4513(3) 0.2566(4) 0.0503(14) Uani 1 1 d . . . . .
H23A H -0.0039 0.4289 0.2027 0.060 Uiso 1 1 calc R U . . .
H23B H 0.0315 0.4903 0.2646 0.060 Uiso 1 1 calc R U . . .
H23C H 0.1516 0.4543 0.2299 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0335(5) 0.4171(2) 0.4132(4) 0.0416(12) Uani 1 1 d . . . . .
H24A H -0.0139 0.3974 0.4858 0.050 Uiso 1 1 calc R U . . .
H24B H -0.0664 0.4567 0.4206 0.050 Uiso 1 1 calc R U . . .
H24C H -0.1056 0.3955 0.3587 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1575(6) 0.3564(2) 0.3575(5) 0.0435(12) Uani 1 1 d . . . . .
H25A H 0.1804 0.3362 0.4296 0.052 Uiso 1 1 calc R U . . .
H25B H 0.0844 0.3348 0.3039 0.052 Uiso 1 1 calc R U . . .
H25C H 0.2411 0.3589 0.3298 0.052 Uiso 1 1 calc R U . . .
B1 B 0.5587(6) 0.6286(3) 0.8542(5) 0.0404(13) Uani 1 1 d . . . . .
H1 H 0.471(7) 0.607(3) 0.565(6) 0.060(18) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.915(4) 3_666 ?
Cu1 N3 2.064(4) . ?
Cu1 N2 2.084(4) . ?
Cu1 N4 2.195(4) . ?
F1 B1 1.408(6) . ?
F2 B1 1.397(6) . ?
F3 B1 1.381(7) . ?
F4 B1 1.378(7) . ?
O1 C4 1.224(6) . ?
N1 C1 1.303(6) . ?
N1 Cu1 1.916(4) 3_666 ?
N1 H1 0.90(7) . ?
N2 C9 1.349(6) . ?
N2 C13 1.358(6) . ?
N3 C16 1.350(6) . ?
N3 C20 1.358(6) . ?
N4 C14 1.473(6) . ?
N4 C21 1.480(6) . ?
N4 C7 1.493(6) . ?
C1 C6 1.456(6) . ?
C1 C2 1.459(6) . ?
C2 C3 1.340(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.512(6) . ?
C3 C22 1.536(6) . ?
C4 C5 1.487(7) . ?
C5 C6 1.337(7) . ?
C5 C7 1.510(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.494(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.395(7) . ?
C10 C11 1.375(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.504(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.496(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.395(7) . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.518(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.535(7) . ?
C22 C24 1.539(7) . ?
C22 C25 1.542(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 116.78(16) 3_666 . ?
N1 Cu1 N2 125.30(16) 3_666 . ?
N3 Cu1 N2 112.74(15) . . ?
N1 Cu1 N4 128.69(16) 3_666 . ?
N3 Cu1 N4 79.86(15) . . ?
N2 Cu1 N4 80.96(15) . . ?
C1 N1 Cu1 131.3(3) . 3_666 ?
C1 N1 H1 105(4) . . ?
Cu1 N1 H1 124(4) 3_666 . ?
C9 N2 C13 118.7(4) . . ?
C9 N2 Cu1 128.0(3) . . ?
C13 N2 Cu1 112.2(3) . . ?
C16 N3 C20 118.6(4) . . ?
C16 N3 Cu1 126.6(3) . . ?
C20 N3 Cu1 114.5(3) . . ?
C14 N4 C21 110.1(4) . . ?
C14 N4 C7 111.4(4) . . ?
C21 N4 C7 109.1(4) . . ?
C14 N4 Cu1 101.2(3) . . ?
C21 N4 Cu1 104.6(3) . . ?
C7 N4 Cu1 119.9(3) . . ?
N1 C1 C6 122.4(4) . . ?
N1 C1 C2 119.9(4) . . ?
C6 C1 C2 117.7(4) . . ?
C3 C2 C1 123.6(4) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 C22 124.2(4) . . ?
C4 C3 C22 117.7(4) . . ?
O1 C4 C5 119.5(4) . . ?
O1 C4 C3 122.1(4) . . ?
C5 C4 C3 118.3(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C7 122.8(4) . . ?
C4 C5 C7 117.0(4) . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
N4 C7 C5 111.1(4) . . ?
N4 C7 H7A 109.4 . . ?
C5 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C5 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 121.0(5) . . ?
N2 C9 C8 117.0(4) . . ?
C10 C9 C8 122.0(5) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 122.1(4) . . ?
N2 C13 C14 115.2(4) . . ?
C12 C13 C14 122.7(4) . . ?
N4 C14 C13 110.6(4) . . ?
N4 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 121.1(5) . . ?
N3 C16 C15 116.4(4) . . ?
C17 C16 C15 122.4(5) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N3 C20 C19 122.0(5) . . ?
N3 C20 C21 116.5(4) . . ?
C19 C20 C21 121.4(4) . . ?
N4 C21 C20 111.8(4) . . ?
N4 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
N4 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C3 110.5(4) . . ?
C23 C22 C24 107.7(4) . . ?
C3 C22 C24 108.7(4) . . ?
C23 C22 C25 108.8(4) . . ?
C3 C22 C25 110.3(4) . . ?
C24 C22 C25 110.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F4 B1 F3 110.6(5) . . ?
F4 B1 F2 110.7(4) . . ?
F3 B1 F2 108.7(4) . . ?
F4 B1 F1 109.0(4) . . ?
F3 B1 F1 108.4(4) . . ?
F2 B1 F1 109.3(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 N1 C1 C6 174.9(3) 3_666 . . . ?
Cu1 N1 C1 C2 -4.8(6) 3_666 . . . ?
N1 C1 C2 C3 -179.2(4) . . . . ?
C6 C1 C2 C3 1.2(7) . . . . ?
C1 C2 C3 C4 -2.9(7) . . . . ?
C1 C2 C3 C22 174.1(4) . . . . ?
C2 C3 C4 O1 -179.9(4) . . . . ?
C22 C3 C4 O1 2.9(7) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C22 C3 C4 C5 -175.9(4) . . . . ?
O1 C4 C5 C6 -176.6(4) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
O1 C4 C5 C7 3.0(6) . . . . ?
C3 C4 C5 C7 -178.1(4) . . . . ?
C4 C5 C6 C1 -4.3(7) . . . . ?
C7 C5 C6 C1 176.2(4) . . . . ?
N1 C1 C6 C5 -177.0(4) . . . . ?
C2 C1 C6 C5 2.7(7) . . . . ?
C14 N4 C7 C5 -137.6(4) . . . . ?
C21 N4 C7 C5 100.7(4) . . . . ?
Cu1 N4 C7 C5 -19.8(5) . . . . ?
C6 C5 C7 N4 -89.5(5) . . . . ?
C4 C5 C7 N4 90.9(5) . . . . ?
C13 N2 C9 C10 1.2(7) . . . . ?
Cu1 N2 C9 C10 -166.0(4) . . . . ?
C13 N2 C9 C8 -177.6(4) . . . . ?
Cu1 N2 C9 C8 15.1(6) . . . . ?
N2 C9 C10 C11 0.1(7) . . . . ?
C8 C9 C10 C11 178.9(5) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C9 N2 C13 C12 -1.2(7) . . . . ?
Cu1 N2 C13 C12 168.0(4) . . . . ?
C9 N2 C13 C14 176.8(4) . . . . ?
Cu1 N2 C13 C14 -14.0(5) . . . . ?
C11 C12 C13 N2 -0.1(7) . . . . ?
C11 C12 C13 C14 -178.0(5) . . . . ?
C21 N4 C14 C13 -156.5(4) . . . . ?
C7 N4 C14 C13 82.4(5) . . . . ?
Cu1 N4 C14 C13 -46.2(4) . . . . ?
N2 C13 C14 N4 43.7(5) . . . . ?
C12 C13 C14 N4 -138.3(5) . . . . ?
C20 N3 C16 C17 -2.0(7) . . . . ?
Cu1 N3 C16 C17 172.3(4) . . . . ?
C20 N3 C16 C15 175.9(4) . . . . ?
Cu1 N3 C16 C15 -9.9(6) . . . . ?
N3 C16 C17 C18 2.5(8) . . . . ?
C15 C16 C17 C18 -175.2(5) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C20 -2.5(8) . . . . ?
C16 N3 C20 C19 -0.8(7) . . . . ?
Cu1 N3 C20 C19 -175.8(4) . . . . ?
C16 N3 C20 C21 177.4(4) . . . . ?
Cu1 N3 C20 C21 2.4(5) . . . . ?
C18 C19 C20 N3 3.1(8) . . . . ?
C18 C19 C20 C21 -175.0(5) . . . . ?
C14 N4 C21 C20 71.4(5) . . . . ?
C7 N4 C21 C20 -166.2(4) . . . . ?
Cu1 N4 C21 C20 -36.7(4) . . . . ?
N3 C20 C21 N4 25.1(6) . . . . ?
C19 C20 C21 N4 -156.7(4) . . . . ?
C2 C3 C22 C23 2.2(7) . . . . ?
C4 C3 C22 C23 179.2(4) . . . . ?
C2 C3 C22 C24 -115.8(5) . . . . ?
C4 C3 C22 C24 61.3(5) . . . . ?
C2 C3 C22 C25 122.7(5) . . . . ?
C4 C3 C22 C25 -60.3(5) . . . . ?

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

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


####################################################################### 
# 
# 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_201116
_database_code_depnum_ccdc_archive 'CCDC 2153819'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki University
Japan
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C59 H81 B3 Cl10 Cu2 F12 N8 O3'
_chemical_formula_moiety         'C59 H81 B3 Cl10 Cu2 F12 N8 O3'
_chemical_formula_weight         1692.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.9251(13)
_cell_length_b                   14.574(3)
_cell_length_c                   23.160(5)
_cell_angle_alpha                79.492(10)
_cell_angle_beta                 75.784(9)
_cell_angle_gamma                70.683(9)
_cell_volume                     3659.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    576
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      26.36
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732.00
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.931

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

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35032
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16499
_reflns_number_gt                14427
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1853
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         16499
_refine_ls_number_parameters     874
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0300P)²+24.2396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22684(5) 0.23623(4) 0.28117(3) 0.01838(13) Uani 1 1 d . . . . .
Cu2 Cu 0.38801(5) 0.39240(4) 0.30612(3) 0.02059(13) Uani 1 1 d . . . . .
Cl1 Cl 0.4964(2) 0.21954(17) -0.11783(11) 0.0779(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5820(2) 0.24028(18) -0.01626(14) 0.0854(8) Uani 1 1 d . . . . .
Cl3 Cl 0.11103(17) 0.69073(13) 0.40228(9) 0.0560(5) Uani 1 1 d . . . . .
Cl4 Cl -0.0208(2) 0.7777(2) 0.30541(13) 0.0957(10) Uani 1 1 d . . . . .
Cl5 Cl 0.32720(16) 0.24669(14) 0.64524(8) 0.0528(4) Uani 1 1 d . . . . .
Cl6 Cl 0.3691(2) 0.12028(15) 0.75579(9) 0.0709(6) Uani 1 1 d . . . . .
Cl7 Cl -0.12368(15) 0.09789(12) 0.54147(7) 0.0428(3) Uani 1 1 d . . . . .
Cl8 Cl -0.38693(19) 0.17645(18) 0.55242(12) 0.0778(7) Uani 1 1 d . . . . .
Cl9 Cl 0.03509(16) -0.15513(13) 0.15154(8) 0.0475(4) Uani 1 1 d . . . . .
Cl10 Cl 0.12638(17) -0.29117(12) 0.06059(8) 0.0500(4) Uani 1 1 d . . . . .
F1 F 0.2068(3) 0.5471(3) 0.50440(17) 0.0459(9) Uani 1 1 d . . . . .
F2 F 0.1611(3) 0.6383(3) 0.58076(19) 0.0530(10) Uani 1 1 d . . . . .
F3 F 0.3550(3) 0.5818(3) 0.53287(18) 0.0502(10) Uani 1 1 d . . . . .
F4 F 0.2611(4) 0.4772(3) 0.59402(18) 0.0565(11) Uani 1 1 d . . . . .
F5 F 0.1044(3) -0.0221(3) 0.59151(16) 0.0411(8) Uani 1 1 d . . . . .
F6 F 0.2559(3) 0.0350(3) 0.59827(17) 0.0441(9) Uani 1 1 d . . . . .
F7 F 0.2681(4) -0.1269(3) 0.6233(2) 0.0622(12) Uani 1 1 d . . . . .
F8 F 0.1374(4) -0.0130(4) 0.68180(17) 0.0618(12) Uani 1 1 d . . . . .
F9 F 0.1931(4) -0.0025(3) 0.0089(2) 0.0630(12) Uani 1 1 d . . . . .
F10 F 0.2559(5) 0.0456(4) -0.0885(2) 0.0767(15) Uani 1 1 d . . . . .
F11 F 0.3721(4) 0.0275(5) -0.0231(3) 0.0873(18) Uani 1 1 d . . . . .
F12 F 0.2013(6) 0.1504(4) -0.0214(3) 0.102(2) Uani 1 1 d . . . . .
O1 O 0.1256(3) 0.3185(2) 0.22263(15) 0.0215(7) Uani 1 1 d . . . . .
O2 O 0.5249(3) 0.3728(3) 0.23528(15) 0.0230(7) Uani 1 1 d . . . . .
O3 O 0.3133(3) 0.3316(3) 0.26401(15) 0.0230(7) Uani 1 1 d . . . . .
N1 N 0.2972(4) 0.1631(3) 0.35399(18) 0.0209(8) Uani 1 1 d . . . . .
N2 N 0.2881(3) 0.1046(3) 0.22849(19) 0.0219(8) Uani 1 1 d . . . . .
N3 N 0.0920(3) 0.1757(3) 0.32450(18) 0.0197(8) Uani 1 1 d . . . . .
N4 N -0.1223(4) 0.1293(3) 0.14188(19) 0.0249(9) Uani 1 1 d . . . . .
N5 N 0.2794(4) 0.3814(3) 0.38852(19) 0.0246(9) Uani 1 1 d . . . . .
N6 N 0.3485(4) 0.5540(3) 0.2932(2) 0.0252(9) Uani 1 1 d . . . . .
N7 N 0.5000(4) 0.4019(3) 0.35800(19) 0.0232(8) Uani 1 1 d . . . . .
N8 N 0.8129(4) 0.6105(4) 0.1964(2) 0.0360(11) Uani 1 1 d . . . . .
C1 C 0.0583(4) 0.2843(3) 0.2016(2) 0.0195(9) Uani 1 1 d . . . . .
C2 C 0.0587(4) 0.2926(3) 0.1381(2) 0.0208(9) Uani 1 1 d . . . . .
C3 C -0.0026(4) 0.2412(4) 0.1203(2) 0.0223(9) Uani 1 1 d . . . . .
H3 H 0.0019 0.2427 0.0787 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0727(4) 0.1858(4) 0.1614(2) 0.0230(10) Uani 1 1 d . . . . .
C5 C -0.0884(4) 0.1912(4) 0.2236(2) 0.0218(9) Uani 1 1 d . . . . .
H5 H -0.1441 0.1632 0.2517 0.026 Uiso 1 1 calc R U . . .
C6 C -0.0230(4) 0.2369(3) 0.2430(2) 0.0187(9) Uani 1 1 d . . . . .
C7 C -0.0282(4) 0.2347(4) 0.3086(2) 0.0212(9) Uani 1 1 d . . . . .
H7A H -0.0919 0.2056 0.3322 0.025 Uiso 1 1 calc R U . . .
H7B H -0.0496 0.3023 0.3188 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5110(4) 0.1376(4) 0.3048(2) 0.0270(11) Uani 1 1 d . . . . .
H8A H 0.5910 0.1122 0.3155 0.032 Uiso 1 1 calc R U . . .
H8B H 0.5071 0.0987 0.2754 0.032 Uiso 1 1 calc R U . . .
H8C H 0.4974 0.2060 0.2875 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4146(4) 0.1312(4) 0.3601(2) 0.0256(10) Uani 1 1 d . . . . .
C10 C 0.4450(5) 0.0913(4) 0.4149(3) 0.0322(12) Uani 1 1 d . . . . .
H10 H 0.5273 0.0715 0.4188 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3558(5) 0.0801(4) 0.4642(3) 0.0339(12) Uani 1 1 d . . . . .
H11 H 0.3758 0.0549 0.5024 0.041 Uiso 1 1 calc R U . . .
C12 C 0.2373(5) 0.1060(4) 0.4570(2) 0.0283(11) Uani 1 1 d . . . . .
H12 H 0.1751 0.0954 0.4896 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2109(4) 0.1475(3) 0.4015(2) 0.0224(9) Uani 1 1 d . . . . .
C14 C 0.0848(4) 0.1780(4) 0.3891(2) 0.0229(10) Uani 1 1 d . . . . .
H14A H 0.0401 0.1329 0.4134 0.028 Uiso 1 1 calc R U . . .
H14B H 0.0404 0.2449 0.4002 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4658(4) 0.1306(4) 0.1567(2) 0.0282(11) Uani 1 1 d . . . . .
H15A H 0.5108 0.1144 0.1165 0.034 Uiso 1 1 calc R U . . .
H15B H 0.4355 0.2018 0.1567 0.034 Uiso 1 1 calc R U . . .
H15C H 0.5196 0.1025 0.1855 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3610(4) 0.0893(4) 0.1741(2) 0.0242(10) Uani 1 1 d . . . . .
C17 C 0.3432(5) 0.0339(4) 0.1361(3) 0.0332(12) Uani 1 1 d . . . . .
H17 H 0.3947 0.0249 0.0978 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2496(5) -0.0083(4) 0.1546(3) 0.0345(12) Uani 1 1 d . . . . .
H18 H 0.2349 -0.0448 0.1288 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1780(5) 0.0037(4) 0.2115(3) 0.0281(11) Uani 1 1 d . . . . .
H19 H 0.1156 -0.0266 0.2259 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1998(4) 0.0609(4) 0.2468(2) 0.0226(10) Uani 1 1 d . . . . .
C21 C 0.1285(4) 0.0735(3) 0.3100(2) 0.0220(9) Uani 1 1 d . . . . .
H21A H 0.0549 0.0531 0.3154 0.026 Uiso 1 1 calc R U . . .
H21B H 0.1784 0.0300 0.3385 0.026 Uiso 1 1 calc R U . . .
C22 C -0.0973(5) 0.1137(5) 0.0791(3) 0.0346(13) Uani 1 1 d . . . . .
H22A H -0.1419 0.0707 0.0743 0.042 Uiso 1 1 calc R U . . .
H22B H -0.1231 0.1766 0.0549 0.042 Uiso 1 1 calc R U . . .
H22C H -0.0101 0.0831 0.0657 0.042 Uiso 1 1 calc R U . . .
C23 C -0.2066(5) 0.0822(4) 0.1836(3) 0.0328(12) Uani 1 1 d . . . . .
H23A H -0.2333 0.0444 0.1616 0.039 Uiso 1 1 calc R U . . .
H23B H -0.1657 0.0383 0.2146 0.039 Uiso 1 1 calc R U . . .
H23C H -0.2771 0.1323 0.2023 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1247(4) 0.3576(4) 0.0926(2) 0.0238(10) Uani 1 1 d . . . . .
C25 C 0.1002(5) 0.3654(4) 0.0299(2) 0.0321(12) Uani 1 1 d . . . . .
H25A H 0.1279 0.3001 0.0165 0.039 Uiso 1 1 calc R U . . .
H25B H 0.0130 0.3940 0.0309 0.039 Uiso 1 1 calc R U . . .
H25C H 0.1439 0.4072 0.0021 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2625(5) 0.3149(4) 0.0896(3) 0.0304(11) Uani 1 1 d . . . . .
H26A H 0.2796 0.3094 0.1296 0.036 Uiso 1 1 calc R U . . .
H26B H 0.2913 0.2500 0.0756 0.036 Uiso 1 1 calc R U . . .
H26C H 0.3040 0.3581 0.0618 0.036 Uiso 1 1 calc R U . . .
C27 C 0.0802(6) 0.4607(4) 0.1117(3) 0.0333(12) Uani 1 1 d . . . . .
H27A H 0.0950 0.4578 0.1519 0.040 Uiso 1 1 calc R U . . .
H27B H 0.1241 0.5019 0.0833 0.040 Uiso 1 1 calc R U . . .
H27C H -0.0068 0.4887 0.1121 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6005(4) 0.4231(4) 0.2228(2) 0.0216(9) Uani 1 1 d . . . . .
C29 C 0.6334(4) 0.4708(4) 0.1633(2) 0.0234(10) Uani 1 1 d . . . . .
C30 C 0.7031(5) 0.5323(4) 0.1567(3) 0.0282(11) Uani 1 1 d . . . . .
H30 H 0.7211 0.5671 0.1185 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7497(5) 0.5460(4) 0.2048(3) 0.0299(11) Uani 1 1 d . . . . .
C32 C 0.7292(4) 0.4896(4) 0.2608(2) 0.0274(11) Uani 1 1 d . . . . .
H32 H 0.7663 0.4922 0.2921 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6560(4) 0.4315(4) 0.2695(2) 0.0245(10) Uani 1 1 d . . . . .
C34 C 0.6307(4) 0.3711(4) 0.3285(2) 0.0255(10) Uani 1 1 d . . . . .
H34A H 0.6554 0.3014 0.3218 0.031 Uiso 1 1 calc R U . . .
H34B H 0.6799 0.3774 0.3555 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0843(5) 0.4533(4) 0.3562(3) 0.0310(11) Uani 1 1 d . . . . .
H35A H -0.0022 0.4652 0.3737 0.037 Uiso 1 1 calc R U . . .
H35B H 0.1001 0.5158 0.3398 0.037 Uiso 1 1 calc R U . . .
H35C H 0.1075 0.4111 0.3241 0.037 Uiso 1 1 calc R U . . .
C36 C 0.1569(4) 0.4043(4) 0.4036(2) 0.0271(11) Uani 1 1 d . . . . .
C37 C 0.1008(5) 0.3849(5) 0.4628(3) 0.0358(13) Uani 1 1 d . . . . .
H37 H 0.0151 0.3989 0.4730 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1681(5) 0.3457(5) 0.5068(3) 0.0404(14) Uani 1 1 d . . . . .
H38 H 0.1298 0.3316 0.5471 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2935(5) 0.3270(5) 0.4914(3) 0.0351(13) Uani 1 1 d . . . . .
H39 H 0.3423 0.3017 0.5209 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3453(5) 0.3465(4) 0.4317(2) 0.0268(10) Uani 1 1 d . . . . .
C41 C 0.4792(5) 0.3329(4) 0.4120(2) 0.0284(11) Uani 1 1 d . . . . .
H41A H 0.5109 0.3453 0.4446 0.034 Uiso 1 1 calc R U . . .
H41B H 0.5222 0.2648 0.4028 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2145(5) 0.5944(4) 0.2217(3) 0.0341(12) Uani 1 1 d . . . . .
H42A H 0.1812 0.6494 0.1932 0.041 Uiso 1 1 calc R U . . .
H42B H 0.2621 0.5374 0.2002 0.041 Uiso 1 1 calc R U . . .
H42C H 0.1480 0.5786 0.2518 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2942(5) 0.6219(4) 0.2519(3) 0.0309(11) Uani 1 1 d . . . . .
C44 C 0.3077(6) 0.7154(4) 0.2408(3) 0.0440(16) Uani 1 1 d . . . . .
H44 H 0.2695 0.7623 0.2118 0.053 Uiso 1 1 calc R U . . .
C45 C 0.3766(6) 0.7393(5) 0.2719(4) 0.0521(18) Uani 1 1 d . . . . .
H45 H 0.3876 0.8024 0.2639 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4297(6) 0.6714(5) 0.3147(3) 0.0442(16) Uani 1 1 d . . . . .
H46 H 0.4765 0.6872 0.3371 0.053 Uiso 1 1 calc R U . . .
C47 C 0.4132(4) 0.5793(4) 0.3245(3) 0.0282(11) Uani 1 1 d . . . . .
C48 C 0.4607(5) 0.5041(4) 0.3737(2) 0.0274(11) Uani 1 1 d . . . . .
H48A H 0.5304 0.5178 0.3826 0.033 Uiso 1 1 calc R U . . .
H48B H 0.3966 0.5102 0.4104 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8187(6) 0.6823(5) 0.1433(3) 0.0436(15) Uani 1 1 d . . . . .
H49A H 0.8693 0.7215 0.1464 0.052 Uiso 1 1 calc R U . . .
H49B H 0.8539 0.6481 0.1073 0.052 Uiso 1 1 calc R U . . .
H49C H 0.7368 0.7252 0.1407 0.052 Uiso 1 1 calc R U . . .
C50 C 0.8858(6) 0.6089(6) 0.2391(3) 0.0497(18) Uani 1 1 d . . . . .
H50A H 0.9249 0.6607 0.2256 0.060 Uiso 1 1 calc R U . . .
H50B H 0.8334 0.6197 0.2786 0.060 Uiso 1 1 calc R U . . .
H50C H 0.9480 0.5452 0.2417 0.060 Uiso 1 1 calc R U . . .
C51 C 0.5963(5) 0.4482(4) 0.1106(2) 0.0285(11) Uani 1 1 d . . . . .
C52 C 0.6554(6) 0.4949(5) 0.0505(2) 0.0376(13) Uani 1 1 d . . . . .
H52A H 0.6297 0.4790 0.0175 0.045 Uiso 1 1 calc R U . . .
H52B H 0.6301 0.5661 0.0506 0.045 Uiso 1 1 calc R U . . .
H52C H 0.7438 0.4692 0.0454 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6410(6) 0.3372(4) 0.1080(3) 0.0381(13) Uani 1 1 d . . . . .
H53A H 0.6174 0.3220 0.0740 0.046 Uiso 1 1 calc R U . . .
H53B H 0.7296 0.3139 0.1030 0.046 Uiso 1 1 calc R U . . .
H53C H 0.6048 0.3047 0.1453 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4587(5) 0.4866(5) 0.1155(3) 0.0408(15) Uani 1 1 d . . . . .
H54A H 0.4376 0.4709 0.0809 0.049 Uiso 1 1 calc R U . . .
H54B H 0.4189 0.4557 0.1524 0.049 Uiso 1 1 calc R U . . .
H54C H 0.4313 0.5576 0.1163 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5020(8) 0.1821(6) -0.0434(3) 0.0558(19) Uani 1 1 d . . . . .
H55A H 0.5410 0.1105 -0.0382 0.067 Uiso 1 1 calc R U . . .
H55B H 0.4183 0.1959 -0.0195 0.067 Uiso 1 1 calc R U . . .
C56 C 0.0323(9) 0.7984(6) 0.3630(4) 0.069(2) Uani 1 1 d . . . . .
H56A H -0.0371 0.8357 0.3915 0.083 Uiso 1 1 calc R U . . .
H56B H 0.0870 0.8394 0.3464 0.083 Uiso 1 1 calc R U . . .
C57 C 0.3560(8) 0.1264(5) 0.6810(3) 0.0542(18) Uani 1 1 d . . . . .
H57A H 0.4320 0.0845 0.6588 0.065 Uiso 1 1 calc R U . . .
H57B H 0.2893 0.1007 0.6803 0.065 Uiso 1 1 calc R U . . .
C58 C -0.2452(6) 0.1853(6) 0.5126(3) 0.0517(17) Uani 1 1 d . . . . .
H58A H -0.2410 0.2516 0.5138 0.062 Uiso 1 1 calc R U . . .
H58B H -0.2365 0.1765 0.4702 0.062 Uiso 1 1 calc R U . . .
C59 C 0.0616(6) -0.1672(4) 0.0747(3) 0.0416(14) Uani 1 1 d . . . . .
H59A H 0.1169 -0.1293 0.0519 0.050 Uiso 1 1 calc R U . . .
H59B H -0.0160 -0.1397 0.0605 0.050 Uiso 1 1 calc R U . . .
B1 B 0.2478(6) 0.5601(5) 0.5527(3) 0.0321(13) Uani 1 1 d . . . . .
B2 B 0.1928(6) -0.0320(5) 0.6232(3) 0.0344(14) Uani 1 1 d . . . . .
B3 B 0.2565(6) 0.0555(5) -0.0312(3) 0.0346(14) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.924(3) . ?
Cu1 O1 1.997(3) . ?
Cu1 N1 2.033(4) . ?
Cu1 N3 2.048(4) . ?
Cu1 N2 2.279(4) . ?
Cu2 O3 1.947(3) . ?
Cu2 O2 1.997(3) . ?
Cu2 N5 2.039(4) . ?
Cu2 N7 2.054(4) . ?
Cu2 N6 2.222(4) . ?
Cl1 C55 1.722(8) . ?
Cl2 C55 1.747(8) . ?
Cl3 C56 1.760(8) . ?
Cl4 C56 1.721(8) . ?
Cl5 C57 1.758(8) . ?
Cl6 C57 1.760(8) . ?
Cl7 C58 1.764(7) . ?
Cl8 C58 1.749(7) . ?
Cl9 C59 1.761(7) . ?
Cl10 C59 1.771(6) . ?
F1 B1 1.390(7) . ?
F2 B1 1.397(7) . ?
F3 B1 1.368(7) . ?
F4 B1 1.389(8) . ?
F5 B2 1.382(7) . ?
F6 B2 1.386(7) . ?
F7 B2 1.378(8) . ?
F8 B2 1.390(8) . ?
F9 B3 1.393(8) . ?
F10 B3 1.363(8) . ?
F11 B3 1.352(8) . ?
F12 B3 1.355(8) . ?
O1 C1 1.294(5) . ?
O2 C28 1.290(6) . ?
N1 C13 1.352(6) . ?
N1 C9 1.356(6) . ?
N2 C20 1.349(6) . ?
N2 C16 1.353(6) . ?
N3 C14 1.482(6) . ?
N3 C21 1.484(6) . ?
N3 C7 1.502(6) . ?
N4 C4 1.350(6) . ?
N4 C22 1.456(7) . ?
N4 C23 1.467(6) . ?
N5 C40 1.347(7) . ?
N5 C36 1.355(6) . ?
N6 C47 1.347(6) . ?
N6 C43 1.358(7) . ?
N7 C41 1.481(7) . ?
N7 C34 1.491(6) . ?
N7 C48 1.491(7) . ?
N8 C31 1.348(7) . ?
N8 C50 1.461(8) . ?
N8 C49 1.466(8) . ?
C1 C6 1.444(6) . ?
C1 C2 1.452(7) . ?
C2 C3 1.373(7) . ?
C2 C24 1.533(6) . ?
C3 C4 1.426(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(7) . ?
C5 C6 1.370(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.500(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.509(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.377(8) . ?
C10 C11 1.383(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.499(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.391(8) . ?
C17 C18 1.390(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.511(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(7) . ?
C24 C27 1.530(7) . ?
C24 C26 1.541(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.441(7) . ?
C28 C29 1.451(7) . ?
C29 C30 1.378(7) . ?
C29 C51 1.517(7) . ?
C30 C31 1.432(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.416(8) . ?
C32 C33 1.365(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.506(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.495(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.394(8) . ?
C37 C38 1.377(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.504(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.496(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.394(8) . ?
C44 C45 1.373(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.507(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.530(8) . ?
C51 C53 1.535(8) . ?
C51 C52 1.545(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 87.64(14) . . ?
O3 Cu1 N1 96.07(15) . . ?
O1 Cu1 N1 167.74(15) . . ?
O3 Cu1 N3 155.84(16) . . ?
O1 Cu1 N3 91.21(14) . . ?
N1 Cu1 N3 80.62(15) . . ?
O3 Cu1 N2 121.63(15) . . ?
O1 Cu1 N2 91.83(14) . . ?
N1 Cu1 N2 96.11(16) . . ?
N3 Cu1 N2 82.52(15) . . ?
O3 Cu2 O2 85.74(14) . . ?
O3 Cu2 N5 97.60(15) . . ?
O2 Cu2 N5 164.81(16) . . ?
O3 Cu2 N7 158.37(16) . . ?
O2 Cu2 N7 90.59(15) . . ?
N5 Cu2 N7 80.83(16) . . ?
O3 Cu2 N6 119.37(15) . . ?
O2 Cu2 N6 93.29(15) . . ?
N5 Cu2 N6 97.87(17) . . ?
N7 Cu2 N6 82.09(16) . . ?
C1 O1 Cu1 121.3(3) . . ?
C28 O2 Cu2 121.9(3) . . ?
Cu1 O3 Cu2 138.77(19) . . ?
C13 N1 C9 118.8(4) . . ?
C13 N1 Cu1 112.5(3) . . ?
C9 N1 Cu1 128.8(3) . . ?
C20 N2 C16 118.4(4) . . ?
C20 N2 Cu1 105.7(3) . . ?
C16 N2 Cu1 130.4(3) . . ?
C14 N3 C21 110.8(4) . . ?
C14 N3 C7 109.0(4) . . ?
C21 N3 C7 111.7(4) . . ?
C14 N3 Cu1 104.7(3) . . ?
C21 N3 Cu1 108.5(3) . . ?
C7 N3 Cu1 111.9(3) . . ?
C4 N4 C22 122.2(4) . . ?
C4 N4 C23 120.8(4) . . ?
C22 N4 C23 117.0(4) . . ?
C40 N5 C36 119.5(5) . . ?
C40 N5 Cu2 111.2(3) . . ?
C36 N5 Cu2 129.3(4) . . ?
C47 N6 C43 118.9(5) . . ?
C47 N6 Cu2 109.1(3) . . ?
C43 N6 Cu2 130.4(4) . . ?
C41 N7 C34 109.3(4) . . ?
C41 N7 C48 110.9(4) . . ?
C34 N7 C48 111.3(4) . . ?
C41 N7 Cu2 103.8(3) . . ?
C34 N7 Cu2 112.9(3) . . ?
C48 N7 Cu2 108.5(3) . . ?
C31 N8 C50 121.1(5) . . ?
C31 N8 C49 123.1(5) . . ?
C50 N8 C49 115.8(5) . . ?
O1 C1 C6 118.8(4) . . ?
O1 C1 C2 123.4(4) . . ?
C6 C1 C2 117.9(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C24 121.3(4) . . ?
C1 C2 C24 120.7(4) . . ?
C2 C3 C4 123.2(5) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N4 C4 C5 120.8(4) . . ?
N4 C4 C3 121.0(5) . . ?
C5 C4 C3 118.1(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 C7 121.0(4) . . ?
C1 C6 C7 117.2(4) . . ?
C6 C7 N3 110.5(4) . . ?
C6 C7 H7A 109.5 . . ?
N3 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 120.9(5) . . ?
N1 C9 C8 118.0(4) . . ?
C10 C9 C8 121.1(5) . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C12 122.2(4) . . ?
N1 C13 C14 115.0(4) . . ?
C12 C13 C14 122.8(4) . . ?
N3 C14 C13 109.4(4) . . ?
N3 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N3 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 121.6(5) . . ?
N2 C16 C15 117.8(5) . . ?
C17 C16 C15 120.5(5) . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N2 C20 C19 122.9(5) . . ?
N2 C20 C21 115.9(4) . . ?
C19 C20 C21 121.1(4) . . ?
N3 C21 C20 112.9(4) . . ?
N3 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
N3 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 107.8(4) . . ?
C25 C24 C2 111.8(4) . . ?
C27 C24 C2 109.3(4) . . ?
C25 C24 C26 108.5(4) . . ?
C27 C24 C26 109.6(4) . . ?
C2 C24 C26 109.7(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C33 119.0(4) . . ?
O2 C28 C29 122.7(4) . . ?
C33 C28 C29 118.3(4) . . ?
C30 C29 C28 117.6(5) . . ?
C30 C29 C51 122.5(5) . . ?
C28 C29 C51 119.9(4) . . ?
C29 C30 C31 123.0(5) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
N8 C31 C32 121.1(5) . . ?
N8 C31 C30 120.4(5) . . ?
C32 C31 C30 118.5(5) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C28 122.1(5) . . ?
C32 C33 C34 121.5(5) . . ?
C28 C33 C34 116.4(4) . . ?
N7 C34 C33 112.2(4) . . ?
N7 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
N7 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 119.9(5) . . ?
N5 C36 C35 118.8(5) . . ?
C37 C36 C35 121.2(5) . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 118.8(5) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 118.3(5) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
N5 C40 C39 122.6(5) . . ?
N5 C40 C41 116.0(5) . . ?
C39 C40 C41 121.3(5) . . ?
N7 C41 C40 109.0(4) . . ?
N7 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
N7 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C44 120.8(5) . . ?
N6 C43 C42 117.6(5) . . ?
C44 C43 C42 121.5(5) . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.7(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 118.5(6) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
N6 C47 C46 122.4(5) . . ?
N6 C47 C48 116.3(5) . . ?
C46 C47 C48 121.2(5) . . ?
N7 C48 C47 113.0(4) . . ?
N7 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
N7 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C29 C51 C54 111.5(5) . . ?
C29 C51 C53 109.0(4) . . ?
C54 C51 C53 110.2(5) . . ?
C29 C51 C52 111.5(4) . . ?
C54 C51 C52 107.8(5) . . ?
C53 C51 C52 106.9(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl1 C55 Cl2 112.4(4) . . ?
Cl1 C55 H55A 109.1 . . ?
Cl2 C55 H55A 109.1 . . ?
Cl1 C55 H55B 109.1 . . ?
Cl2 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
Cl4 C56 Cl3 113.7(5) . . ?
Cl4 C56 H56A 108.8 . . ?
Cl3 C56 H56A 108.8 . . ?
Cl4 C56 H56B 108.8 . . ?
Cl3 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
Cl5 C57 Cl6 111.9(4) . . ?
Cl5 C57 H57A 109.2 . . ?
Cl6 C57 H57A 109.2 . . ?
Cl5 C57 H57B 109.2 . . ?
Cl6 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
Cl8 C58 Cl7 112.8(4) . . ?
Cl8 C58 H58A 109.0 . . ?
Cl7 C58 H58A 109.0 . . ?
Cl8 C58 H58B 109.0 . . ?
Cl7 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
Cl9 C59 Cl10 111.5(3) . . ?
Cl9 C59 H59A 109.3 . . ?
Cl10 C59 H59A 109.3 . . ?
Cl9 C59 H59B 109.3 . . ?
Cl10 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
F3 B1 F4 110.8(5) . . ?
F3 B1 F1 109.9(5) . . ?
F4 B1 F1 110.5(5) . . ?
F3 B1 F2 109.1(5) . . ?
F4 B1 F2 108.3(5) . . ?
F1 B1 F2 108.2(5) . . ?
F7 B2 F5 108.4(5) . . ?
F7 B2 F6 111.9(5) . . ?
F5 B2 F6 110.3(5) . . ?
F7 B2 F8 109.3(5) . . ?
F5 B2 F8 108.8(5) . . ?
F6 B2 F8 108.0(5) . . ?
F11 B3 F12 110.3(6) . . ?
F11 B3 F10 109.6(6) . . ?
F12 B3 F10 108.7(6) . . ?
F11 B3 F9 109.4(6) . . ?
F12 B3 F9 109.1(6) . . ?
F10 B3 F9 109.7(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 O1 C1 C6 50.6(5) . . . . ?
Cu1 O1 C1 C2 -130.4(4) . . . . ?
O1 C1 C2 C3 170.5(4) . . . . ?
C6 C1 C2 C3 -10.5(7) . . . . ?
O1 C1 C2 C24 -10.1(7) . . . . ?
C6 C1 C2 C24 168.9(4) . . . . ?
C1 C2 C3 C4 4.3(7) . . . . ?
C24 C2 C3 C4 -175.2(4) . . . . ?
C22 N4 C4 C5 -173.2(5) . . . . ?
C23 N4 C4 C5 8.0(7) . . . . ?
C22 N4 C4 C3 6.5(7) . . . . ?
C23 N4 C4 C3 -172.3(5) . . . . ?
C2 C3 C4 N4 -173.9(5) . . . . ?
C2 C3 C4 C5 5.8(7) . . . . ?
N4 C4 C5 C6 170.3(5) . . . . ?
C3 C4 C5 C6 -9.4(7) . . . . ?
C4 C5 C6 C1 2.9(7) . . . . ?
C4 C5 C6 C7 -173.6(4) . . . . ?
O1 C1 C6 C5 -173.8(4) . . . . ?
C2 C1 C6 C5 7.1(7) . . . . ?
O1 C1 C6 C7 2.9(6) . . . . ?
C2 C1 C6 C7 -176.2(4) . . . . ?
C5 C6 C7 N3 112.6(5) . . . . ?
C1 C6 C7 N3 -64.1(5) . . . . ?
C14 N3 C7 C6 178.1(4) . . . . ?
C21 N3 C7 C6 -59.1(5) . . . . ?
Cu1 N3 C7 C6 62.7(4) . . . . ?
C13 N1 C9 C10 -5.7(7) . . . . ?
Cu1 N1 C9 C10 173.3(4) . . . . ?
C13 N1 C9 C8 172.3(4) . . . . ?
Cu1 N1 C9 C8 -8.6(7) . . . . ?
N1 C9 C10 C11 2.4(9) . . . . ?
C8 C9 C10 C11 -175.6(5) . . . . ?
C9 C10 C11 C12 2.4(9) . . . . ?
C10 C11 C12 C13 -3.7(9) . . . . ?
C9 N1 C13 C12 4.4(7) . . . . ?
Cu1 N1 C13 C12 -174.8(4) . . . . ?
C9 N1 C13 C14 -175.2(4) . . . . ?
Cu1 N1 C13 C14 5.6(5) . . . . ?
C11 C12 C13 N1 0.3(8) . . . . ?
C11 C12 C13 C14 179.8(5) . . . . ?
C21 N3 C14 C13 74.2(5) . . . . ?
C7 N3 C14 C13 -162.4(4) . . . . ?
Cu1 N3 C14 C13 -42.5(4) . . . . ?
N1 C13 C14 N3 25.6(6) . . . . ?
C12 C13 C14 N3 -154.0(5) . . . . ?
C20 N2 C16 C17 2.9(7) . . . . ?
Cu1 N2 C16 C17 -147.0(4) . . . . ?
C20 N2 C16 C15 -174.4(4) . . . . ?
Cu1 N2 C16 C15 35.7(6) . . . . ?
N2 C16 C17 C18 -1.0(8) . . . . ?
C15 C16 C17 C18 176.3(5) . . . . ?
C16 C17 C18 C19 -1.8(9) . . . . ?
C17 C18 C19 C20 2.6(8) . . . . ?
C16 N2 C20 C19 -2.1(7) . . . . ?
Cu1 N2 C20 C19 154.5(4) . . . . ?
C16 N2 C20 C21 174.8(4) . . . . ?
Cu1 N2 C20 C21 -28.5(5) . . . . ?
C18 C19 C20 N2 -0.7(8) . . . . ?
C18 C19 C20 C21 -177.4(5) . . . . ?
C14 N3 C21 C20 -149.4(4) . . . . ?
C7 N3 C21 C20 88.8(5) . . . . ?
Cu1 N3 C21 C20 -35.0(4) . . . . ?
N2 C20 C21 N3 45.2(6) . . . . ?
C19 C20 C21 N3 -137.8(5) . . . . ?
C3 C2 C24 C25 6.6(7) . . . . ?
C1 C2 C24 C25 -172.8(4) . . . . ?
C3 C2 C24 C27 125.8(5) . . . . ?
C1 C2 C24 C27 -53.6(6) . . . . ?
C3 C2 C24 C26 -113.9(5) . . . . ?
C1 C2 C24 C26 66.7(6) . . . . ?
Cu2 O2 C28 C33 49.5(6) . . . . ?
Cu2 O2 C28 C29 -131.4(4) . . . . ?
O2 C28 C29 C30 172.2(5) . . . . ?
C33 C28 C29 C30 -8.6(7) . . . . ?
O2 C28 C29 C51 -10.7(7) . . . . ?
C33 C28 C29 C51 168.4(5) . . . . ?
C28 C29 C30 C31 3.9(8) . . . . ?
C51 C29 C30 C31 -173.1(5) . . . . ?
C50 N8 C31 C32 14.2(8) . . . . ?
C49 N8 C31 C32 -169.1(5) . . . . ?
C50 N8 C31 C30 -164.8(5) . . . . ?
C49 N8 C31 C30 11.9(8) . . . . ?
C29 C30 C31 N8 -177.1(5) . . . . ?
C29 C30 C31 C32 3.8(8) . . . . ?
N8 C31 C32 C33 174.3(5) . . . . ?
C30 C31 C32 C33 -6.7(8) . . . . ?
C31 C32 C33 C28 1.7(8) . . . . ?
C31 C32 C33 C34 -179.3(5) . . . . ?
O2 C28 C33 C32 -174.8(5) . . . . ?
C29 C28 C33 C32 6.1(7) . . . . ?
O2 C28 C33 C34 6.2(7) . . . . ?
C29 C28 C33 C34 -173.0(4) . . . . ?
C41 N7 C34 C33 173.7(4) . . . . ?
C48 N7 C34 C33 -63.5(5) . . . . ?
Cu2 N7 C34 C33 58.7(5) . . . . ?
C32 C33 C34 N7 116.3(5) . . . . ?
C28 C33 C34 N7 -64.7(6) . . . . ?
C40 N5 C36 C37 -4.8(8) . . . . ?
Cu2 N5 C36 C37 175.8(4) . . . . ?
C40 N5 C36 C35 173.2(5) . . . . ?
Cu2 N5 C36 C35 -6.3(7) . . . . ?
N5 C36 C37 C38 2.2(9) . . . . ?
C35 C36 C37 C38 -175.6(6) . . . . ?
C36 C37 C38 C39 1.0(10) . . . . ?
C37 C38 C39 C40 -1.7(9) . . . . ?
C36 N5 C40 C39 4.1(8) . . . . ?
Cu2 N5 C40 C39 -176.3(5) . . . . ?
C36 N5 C40 C41 -173.9(5) . . . . ?
Cu2 N5 C40 C41 5.7(6) . . . . ?
C38 C39 C40 N5 -0.9(9) . . . . ?
C38 C39 C40 C41 177.1(5) . . . . ?
C34 N7 C41 C40 -164.5(4) . . . . ?
C48 N7 C41 C40 72.5(5) . . . . ?
Cu2 N7 C41 C40 -43.8(5) . . . . ?
N5 C40 C41 N7 26.7(6) . . . . ?
C39 C40 C41 N7 -151.4(5) . . . . ?
C47 N6 C43 C44 1.8(8) . . . . ?
Cu2 N6 C43 C44 -162.0(5) . . . . ?
C47 N6 C43 C42 -174.9(5) . . . . ?
Cu2 N6 C43 C42 21.3(7) . . . . ?
N6 C43 C44 C45 -0.1(10) . . . . ?
C42 C43 C44 C45 176.5(6) . . . . ?
C43 C44 C45 C46 -1.4(11) . . . . ?
C44 C45 C46 C47 1.0(11) . . . . ?
C43 N6 C47 C46 -2.1(8) . . . . ?
Cu2 N6 C47 C46 164.8(5) . . . . ?
C43 N6 C47 C48 174.2(5) . . . . ?
Cu2 N6 C47 C48 -18.9(5) . . . . ?
C45 C46 C47 N6 0.7(10) . . . . ?
C45 C46 C47 C48 -175.4(6) . . . . ?
C41 N7 C48 C47 -147.7(4) . . . . ?
C34 N7 C48 C47 90.4(5) . . . . ?
Cu2 N7 C48 C47 -34.4(5) . . . . ?
N6 C47 C48 N7 36.9(6) . . . . ?
C46 C47 C48 N7 -146.8(5) . . . . ?
C30 C29 C51 C54 -115.4(6) . . . . ?
C28 C29 C51 C54 67.7(6) . . . . ?
C30 C29 C51 C53 122.7(5) . . . . ?
C28 C29 C51 C53 -54.2(6) . . . . ?
C30 C29 C51 C52 5.0(7) . . . . ?
C28 C29 C51 C52 -171.9(5) . . . . ?

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

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





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_211105-2
_database_code_depnum_ccdc_archive 'CCDC 2153818'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki University
Japan
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C61 H59 B Cu N4 O'
_chemical_formula_moiety         'C61 H59 B Cu N4 O'
_chemical_formula_weight         938.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.7542(9)
_cell_length_b                   15.1892(15)
_cell_length_c                   16.2630(14)
_cell_angle_alpha                115.095(8)
_cell_angle_beta                 102.698(7)
_cell_angle_gamma                96.747(7)
_cell_volume                     2491.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21693
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      27.57
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             990.00
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.974

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24218
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11312
_reflns_number_gt                9828
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0989
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11312
_refine_ls_number_parameters     613
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0513P)²+1.4664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29530(2) 0.32162(2) 0.71137(2) 0.02129(6) Uani 1 1 d . . . . .
O1 O 0.43152(10) 0.42437(8) 0.83164(9) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.15314(12) 0.29096(10) 0.75039(10) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.35466(12) 0.32007(10) 0.60545(10) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.21837(13) 0.44399(11) 0.70221(10) 0.0246(3) Uani 1 1 d . . . . .
N4 N 0.63009(15) 0.80097(11) 0.89666(12) 0.0314(3) Uani 1 1 d . . . . .
C1 C 0.47847(14) 0.51036(12) 0.84342(11) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.60823(14) 0.54969(12) 0.87867(11) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.65366(15) 0.64450(12) 0.89454(12) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.736502 0.669516 0.917489 0.028 Uiso 1 1 calc R U . . .
C4 C 0.58004(16) 0.70670(12) 0.87756(12) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.45322(16) 0.66703(13) 0.84117(13) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.403583 0.706087 0.828696 0.032 Uiso 1 1 calc R U . . .
C6 C 0.40319(15) 0.57288(12) 0.82428(12) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.26802(15) 0.53632(12) 0.79364(12) 0.0227(3) Uani 1 1 d . . . . .
H7A H 0.245564 0.524484 0.842678 0.027 Uiso 1 1 calc R U . . .
H7B H 0.231756 0.588716 0.788664 0.027 Uiso 1 1 calc R U . . .
C8 C 0.19163(16) 0.07717(12) 0.78696(12) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.111691 0.042114 0.757033 0.029 Uiso 1 1 calc R U . . .
C9 C 0.27811(17) 0.02909(13) 0.80850(13) 0.0289(4) Uani 1 1 d . . . . .
H9 H 0.256477 -0.038755 0.790907 0.035 Uiso 1 1 calc R U . . .
C10 C 0.39623(18) 0.08168(14) 0.85598(14) 0.0329(4) Uani 1 1 d . . . . .
H10 H 0.453636 0.049522 0.871510 0.039 Uiso 1 1 calc R U . . .
C11 C 0.42953(16) 0.18271(14) 0.88064(14) 0.0307(4) Uani 1 1 d . . . . .
H11 H 0.508999 0.218102 0.913166 0.037 Uiso 1 1 calc R U . . .
C12 C 0.34445(15) 0.23067(12) 0.85679(12) 0.0240(3) Uani 1 1 d . . . . .
H12 H 0.367218 0.297729 0.871818 0.029 Uiso 1 1 calc R U . . .
C13 C 0.22450(15) 0.17822(12) 0.81017(12) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.13097(15) 0.22985(12) 0.78927(12) 0.0230(3) Uani 1 1 d . . . . .
C15 C 0.02414(17) 0.21565(15) 0.81093(16) 0.0344(4) Uani 1 1 d . . . . .
H15 H 0.010167 0.172338 0.836307 0.041 Uiso 1 1 calc R U . . .
C16 C -0.06069(19) 0.26655(18) 0.79431(19) 0.0444(5) Uani 1 1 d . . . . .
H16 H -0.132702 0.257578 0.807922 0.053 Uiso 1 1 calc R U . . .
C17 C -0.03730(17) 0.33095(16) 0.75722(17) 0.0388(5) Uani 1 1 d . . . . .
H17 H -0.092584 0.367115 0.747082 0.047 Uiso 1 1 calc R U . . .
C18 C 0.06959(15) 0.34124(13) 0.73519(13) 0.0269(4) Uani 1 1 d . . . . .
C19 C 0.09075(16) 0.40354(14) 0.68561(14) 0.0313(4) Uani 1 1 d . . . . .
H19A H 0.052718 0.362672 0.617706 0.038 Uiso 1 1 calc R U . . .
H19B H 0.052320 0.458812 0.707192 0.038 Uiso 1 1 calc R U . . .
C20 C 0.36477(17) 0.12679(13) 0.60511(14) 0.0292(4) Uani 1 1 d . . . . .
H20 H 0.288098 0.138355 0.597688 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3901(2) 0.05276(15) 0.62963(16) 0.0374(4) Uani 1 1 d . . . . .
H21 H 0.330303 0.014450 0.638010 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5046(2) 0.03563(15) 0.64171(15) 0.0384(5) Uani 1 1 d . . . . .
H22 H 0.521529 -0.013642 0.658834 0.046 Uiso 1 1 calc R U . . .
C23 C 0.59381(18) 0.09192(15) 0.62827(14) 0.0346(4) Uani 1 1 d . . . . .
H23 H 0.670406 0.080201 0.636105 0.042 Uiso 1 1 calc R U . . .
C24 C 0.56846(16) 0.16574(14) 0.60311(13) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.628265 0.203217 0.593929 0.034 Uiso 1 1 calc R U . . .
C25 C 0.45359(15) 0.18419(12) 0.59147(12) 0.0226(3) Uani 1 1 d . . . . .
C26 C 0.42601(14) 0.26244(12) 0.56373(12) 0.0218(3) Uani 1 1 d . . . . .
C27 C 0.47060(15) 0.27500(14) 0.49595(13) 0.0279(4) Uani 1 1 d . . . . .
H27 H 0.518238 0.234179 0.467441 0.033 Uiso 1 1 calc R U . . .
C28 C 0.44389(17) 0.34836(16) 0.47107(14) 0.0334(4) Uani 1 1 d . . . . .
H28 H 0.473359 0.357598 0.425978 0.040 Uiso 1 1 calc R U . . .
C29 C 0.37281(16) 0.40749(14) 0.51431(13) 0.0285(4) Uani 1 1 d . . . . .
H29 H 0.354513 0.457800 0.499211 0.034 Uiso 1 1 calc R U . . .
C30 C 0.32871(15) 0.39150(12) 0.58053(12) 0.0231(3) Uani 1 1 d . . . . .
C31 C 0.2442(2) 0.45345(15) 0.62211(13) 0.0333(4) Uani 1 1 d . . . . .
H31A H 0.279154 0.523296 0.642865 0.040 Uiso 1 1 calc R U . . .
H31B H 0.169200 0.433620 0.572331 0.040 Uiso 1 1 calc R U . . .
C32 C 0.75728(18) 0.84689(14) 0.94704(15) 0.0353(4) Uani 1 1 d . . . . .
H32A H 0.775833 0.913335 0.953826 0.042 Uiso 1 1 calc R U . . .
H32B H 0.775368 0.850013 1.008866 0.042 Uiso 1 1 calc R U . . .
H32C H 0.804394 0.807565 0.911613 0.042 Uiso 1 1 calc R U . . .
C33 C 0.5581(2) 0.86454(15) 0.87496(19) 0.0466(5) Uani 1 1 d . . . . .
H33A H 0.609315 0.928084 0.893565 0.056 Uiso 1 1 calc R U . . .
H33B H 0.517595 0.832975 0.807849 0.056 Uiso 1 1 calc R U . . .
H33C H 0.499807 0.874443 0.909169 0.056 Uiso 1 1 calc R U . . .
C34 C 0.68932(14) 0.48466(12) 0.89872(12) 0.0218(3) Uani 1 1 d . . . . .
C35 C 0.66423(17) 0.46526(14) 0.97908(13) 0.0277(4) Uani 1 1 d . . . . .
H35A H 0.679339 0.527938 1.035117 0.033 Uiso 1 1 calc R U . . .
H35B H 0.581898 0.430232 0.959701 0.033 Uiso 1 1 calc R U . . .
H35C H 0.715769 0.425466 0.992678 0.033 Uiso 1 1 calc R U . . .
C36 C 0.66540(16) 0.38495(13) 0.80909(13) 0.0258(3) Uani 1 1 d . . . . .
H36A H 0.716690 0.344958 0.822581 0.031 Uiso 1 1 calc R U . . .
H36B H 0.582976 0.349974 0.789368 0.031 Uiso 1 1 calc R U . . .
H36C H 0.681525 0.397414 0.759134 0.031 Uiso 1 1 calc R U . . .
C37 C 0.82323(16) 0.53565(14) 0.93012(15) 0.0329(4) Uani 1 1 d . . . . .
H37A H 0.840940 0.598572 0.986376 0.039 Uiso 1 1 calc R U . . .
H37B H 0.870833 0.493373 0.943455 0.039 Uiso 1 1 calc R U . . .
H37C H 0.841559 0.546849 0.880144 0.039 Uiso 1 1 calc R U . . .
C38 C -0.09138(14) 0.64747(11) 0.68425(11) 0.0178(3) Uani 1 1 d . . . . .
C39 C -0.19653(14) 0.62576(12) 0.70742(11) 0.0210(3) Uani 1 1 d . . . . .
H39 H -0.218248 0.678001 0.752237 0.025 Uiso 1 1 calc R U . . .
C40 C -0.26902(15) 0.52965(13) 0.66612(12) 0.0233(3) Uani 1 1 d . . . . .
H40 H -0.336540 0.518203 0.684472 0.028 Uiso 1 1 calc R U . . .
C41 C -0.24006(14) 0.45086(12) 0.59735(12) 0.0228(3) Uani 1 1 d . . . . .
H41 H -0.287196 0.386107 0.570045 0.027 Uiso 1 1 calc R U . . .
C42 C -0.14005(14) 0.46965(12) 0.56970(12) 0.0214(3) Uani 1 1 d . . . . .
H42 H -0.121441 0.417661 0.522240 0.026 Uiso 1 1 calc R U . . .
C43 C -0.06739(14) 0.56639(11) 0.61298(11) 0.0190(3) Uani 1 1 d . . . . .
H43 H -0.000553 0.577323 0.593708 0.023 Uiso 1 1 calc R U . . .
C44 C 0.08499(14) 0.76158(11) 0.84485(11) 0.0185(3) Uani 1 1 d . . . . .
C45 C 0.04879(15) 0.69709(12) 0.88063(12) 0.0227(3) Uani 1 1 d . . . . .
H45 H -0.023807 0.649497 0.846667 0.027 Uiso 1 1 calc R U . . .
C46 C 0.11650(16) 0.70100(13) 0.96466(12) 0.0261(3) Uani 1 1 d . . . . .
H46 H 0.088047 0.657240 0.985832 0.031 Uiso 1 1 calc R U . . .
C47 C 0.22544(15) 0.76949(13) 1.01643(12) 0.0255(3) Uani 1 1 d . . . . .
H47 H 0.271600 0.771761 1.071963 0.031 Uiso 1 1 calc R U . . .
C48 C 0.26484(15) 0.83502(13) 0.98399(12) 0.0258(3) Uani 1 1 d . . . . .
H48 H 0.338062 0.881760 1.018082 0.031 Uiso 1 1 calc R U . . .
C49 C 0.19556(15) 0.83121(12) 0.90087(12) 0.0229(3) Uani 1 1 d . . . . .
H49 H 0.223600 0.876766 0.881449 0.028 Uiso 1 1 calc R U . . .
C50 C 0.09049(14) 0.77175(11) 0.68281(11) 0.0186(3) Uani 1 1 d . . . . .
C51 C 0.20199(15) 0.74612(12) 0.68869(12) 0.0233(3) Uani 1 1 d . . . . .
H51 H 0.227523 0.719168 0.729299 0.028 Uiso 1 1 calc R U . . .
C52 C 0.27619(16) 0.75912(13) 0.63659(13) 0.0285(4) Uani 1 1 d . . . . .
H52 H 0.349960 0.742206 0.643839 0.034 Uiso 1 1 calc R U . . .
C53 C 0.24010(18) 0.79714(13) 0.57423(14) 0.0311(4) Uani 1 1 d . . . . .
H53 H 0.289831 0.807563 0.540319 0.037 Uiso 1 1 calc R U . . .
C54 C 0.12893(19) 0.81940(15) 0.56308(14) 0.0339(4) Uani 1 1 d . . . . .
H54 H 0.102251 0.842691 0.519573 0.041 Uiso 1 1 calc R U . . .
C55 C 0.05635(16) 0.80720(13) 0.61661(13) 0.0268(4) Uani 1 1 d . . . . .
H55 H -0.017828 0.823274 0.607980 0.032 Uiso 1 1 calc R U . . .
C56 C -0.06923(14) 0.84722(11) 0.77068(11) 0.0194(3) Uani 1 1 d . . . . .
C57 C -0.03062(15) 0.93753(12) 0.85549(12) 0.0218(3) Uani 1 1 d . . . . .
H57 H 0.037923 0.946602 0.902420 0.026 Uiso 1 1 calc R U . . .
C58 C -0.09080(16) 1.01432(12) 0.87238(13) 0.0259(3) Uani 1 1 d . . . . .
H58 H -0.062556 1.072856 0.929930 0.031 Uiso 1 1 calc R U . . .
C59 C -0.19246(17) 1.00367(13) 0.80370(14) 0.0299(4) Uani 1 1 d . . . . .
H59 H -0.232488 1.054926 0.814429 0.036 Uiso 1 1 calc R U . . .
C60 C -0.23366(17) 0.91574(14) 0.71893(14) 0.0321(4) Uani 1 1 d . . . . .
H60 H -0.301736 0.907596 0.672074 0.039 Uiso 1 1 calc R U . . .
C61 C -0.17317(16) 0.83936(13) 0.70372(13) 0.0262(3) Uani 1 1 d . . . . .
H61 H -0.203131 0.780489 0.646550 0.031 Uiso 1 1 calc R U . . .
B1 B 0.00375(15) 0.75764(13) 0.74597(12) 0.0173(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9863(14) . ?
Cu1 N2 1.9882(14) . ?
Cu1 O1 2.0669(13) . ?
Cu1 N3 2.2057(14) . ?
O1 C1 1.2724(19) . ?
N1 C18 1.356(2) . ?
N1 C14 1.358(2) . ?
N2 C30 1.353(2) . ?
N2 C26 1.360(2) . ?
N3 C31 1.460(2) . ?
N3 C19 1.472(2) . ?
N3 C7 1.475(2) . ?
N4 C4 1.355(2) . ?
N4 C32 1.458(3) . ?
N4 C33 1.457(3) . ?
C1 C6 1.452(2) . ?
C1 C2 1.457(2) . ?
C2 C3 1.367(2) . ?
C2 C34 1.533(2) . ?
C3 C4 1.423(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.426(3) . ?
C5 C6 1.366(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.514(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.387(2) . ?
C8 C13 1.397(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.484(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.385(3) . ?
C20 C25 1.397(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.484(2) . ?
C26 C27 1.391(2) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.518(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.531(2) . ?
C34 C35 1.535(2) . ?
C34 C37 1.537(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.398(2) . ?
C38 C39 1.412(2) . ?
C38 B1 1.643(2) . ?
C39 C40 1.390(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.405(2) . ?
C44 C49 1.406(2) . ?
C44 B1 1.653(2) . ?
C45 C46 1.395(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(2) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C55 1.401(2) . ?
C50 C51 1.405(2) . ?
C50 B1 1.654(2) . ?
C51 C52 1.394(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.395(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C61 1.401(2) . ?
C56 C57 1.401(2) . ?
C56 B1 1.647(2) . ?
C57 C58 1.394(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.384(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.383(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.393(2) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 146.12(6) . . ?
N1 Cu1 O1 108.55(5) . . ?
N2 Cu1 O1 103.31(5) . . ?
N1 Cu1 N3 84.66(6) . . ?
N2 Cu1 N3 83.92(6) . . ?
O1 Cu1 N3 90.31(5) . . ?
C1 O1 Cu1 123.07(10) . . ?
C18 N1 C14 118.30(15) . . ?
C18 N1 Cu1 112.18(11) . . ?
C14 N1 Cu1 129.52(11) . . ?
C30 N2 C26 118.50(14) . . ?
C30 N2 Cu1 114.26(11) . . ?
C26 N2 Cu1 126.92(11) . . ?
C31 N3 C19 114.17(15) . . ?
C31 N3 C7 113.71(14) . . ?
C19 N3 C7 110.95(14) . . ?
C31 N3 Cu1 106.64(10) . . ?
C19 N3 Cu1 100.44(10) . . ?
C7 N3 Cu1 109.95(9) . . ?
C4 N4 C32 121.61(16) . . ?
C4 N4 C33 121.81(17) . . ?
C32 N4 C33 116.40(16) . . ?
O1 C1 C6 120.47(14) . . ?
O1 C1 C2 121.15(14) . . ?
C6 C1 C2 118.36(14) . . ?
C3 C2 C1 118.74(14) . . ?
C3 C2 C34 122.06(15) . . ?
C1 C2 C34 119.19(14) . . ?
C2 C3 C4 123.05(16) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
N4 C4 C3 120.40(16) . . ?
N4 C4 C5 121.64(16) . . ?
C3 C4 C5 117.96(15) . . ?
C6 C5 C4 121.35(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 120.52(15) . . ?
C5 C6 C7 119.98(14) . . ?
C1 C6 C7 119.28(14) . . ?
N3 C7 C6 114.26(14) . . ?
N3 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N3 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 120.07(16) . . ?
C9 C8 H8 120.0 . . ?
C13 C8 H8 120.0 . . ?
C10 C9 C8 120.19(16) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.13(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.11(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.96(16) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 119.49(15) . . ?
C12 C13 C14 120.70(14) . . ?
C8 C13 C14 119.74(15) . . ?
N1 C14 C15 121.82(16) . . ?
N1 C14 C13 118.55(14) . . ?
C15 C14 C13 119.62(15) . . ?
C16 C15 C14 119.30(18) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.17(18) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 119.40(17) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N1 C18 C17 121.97(17) . . ?
N1 C18 C19 118.05(16) . . ?
C17 C18 C19 119.80(16) . . ?
N3 C19 C18 113.99(13) . . ?
N3 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C25 120.44(17) . . ?
C21 C20 H20 119.8 . . ?
C25 C20 H20 119.8 . . ?
C20 C21 C22 120.16(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 120.12(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.85(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.52(18) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 118.91(16) . . ?
C20 C25 C26 120.48(15) . . ?
C24 C25 C26 120.60(16) . . ?
N2 C26 C27 121.29(15) . . ?
N2 C26 C25 118.01(14) . . ?
C27 C26 C25 120.69(15) . . ?
C28 C27 C26 119.82(17) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 118.77(17) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 119.56(16) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N2 C30 C29 122.03(16) . . ?
N2 C30 C31 119.70(15) . . ?
C29 C30 C31 118.21(15) . . ?
N3 C31 C30 114.39(14) . . ?
N3 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C2 110.29(13) . . ?
C36 C34 C35 109.75(14) . . ?
C2 C34 C35 109.12(13) . . ?
C36 C34 C37 107.60(14) . . ?
C2 C34 C37 112.06(14) . . ?
C35 C34 C37 107.97(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 115.53(14) . . ?
C43 C38 B1 122.47(14) . . ?
C39 C38 B1 121.63(14) . . ?
C40 C39 C38 122.83(15) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C41 C40 C39 119.63(15) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 119.37(15) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 120.13(15) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 122.43(15) . . ?
C42 C43 H43 118.8 . . ?
C38 C43 H43 118.8 . . ?
C45 C44 C49 114.52(14) . . ?
C45 C44 B1 123.02(14) . . ?
C49 C44 B1 122.45(14) . . ?
C46 C45 C44 123.16(16) . . ?
C46 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C47 C46 C45 120.26(16) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 118.65(15) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
C47 C48 C49 120.43(16) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 122.96(16) . . ?
C48 C49 H49 118.5 . . ?
C44 C49 H49 118.5 . . ?
C55 C50 C51 114.64(15) . . ?
C55 C50 B1 122.38(14) . . ?
C51 C50 B1 122.95(14) . . ?
C52 C51 C50 123.19(16) . . ?
C52 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
C53 C52 C51 119.97(17) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 118.87(17) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 120.46(17) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 122.77(17) . . ?
C54 C55 H55 118.6 . . ?
C50 C55 H55 118.6 . . ?
C61 C56 C57 115.16(15) . . ?
C61 C56 B1 120.84(14) . . ?
C57 C56 B1 123.91(14) . . ?
C58 C57 C56 122.67(16) . . ?
C58 C57 H57 118.7 . . ?
C56 C57 H57 118.7 . . ?
C59 C58 C57 120.17(16) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 119.06(16) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C61 119.98(17) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 122.96(16) . . ?
C60 C61 H61 118.5 . . ?
C56 C61 H61 118.5 . . ?
C38 B1 C56 110.26(12) . . ?
C38 B1 C44 107.44(12) . . ?
C56 B1 C44 110.60(13) . . ?
C38 B1 C50 109.43(12) . . ?
C56 B1 C50 108.51(12) . . ?
C44 B1 C50 110.59(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C6 46.87(19) . . . . ?
Cu1 O1 C1 C2 -134.77(13) . . . . ?
O1 C1 C2 C3 -176.77(15) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
O1 C1 C2 C34 2.0(2) . . . . ?
C6 C1 C2 C34 -179.62(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C34 C2 C3 C4 -179.20(15) . . . . ?
C32 N4 C4 C3 -8.8(3) . . . . ?
C33 N4 C4 C3 176.35(18) . . . . ?
C32 N4 C4 C5 170.54(17) . . . . ?
C33 N4 C4 C5 -4.4(3) . . . . ?
C2 C3 C4 N4 178.51(16) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
N4 C4 C5 C6 -178.37(17) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 174.81(16) . . . . ?
O1 C1 C6 C5 176.89(16) . . . . ?
C2 C1 C6 C5 -1.5(2) . . . . ?
O1 C1 C6 C7 2.3(2) . . . . ?
C2 C1 C6 C7 -176.14(14) . . . . ?
C31 N3 C7 C6 -59.72(18) . . . . ?
C19 N3 C7 C6 169.96(13) . . . . ?
Cu1 N3 C7 C6 59.76(15) . . . . ?
C5 C6 C7 N3 122.56(17) . . . . ?
C1 C6 C7 N3 -62.8(2) . . . . ?
C13 C8 C9 C10 2.3(3) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 C8 -0.8(3) . . . . ?
C11 C12 C13 C14 176.30(16) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
C9 C8 C13 C14 -178.34(16) . . . . ?
C18 N1 C14 C15 1.9(3) . . . . ?
Cu1 N1 C14 C15 -178.83(14) . . . . ?
C18 N1 C14 C13 -177.24(15) . . . . ?
Cu1 N1 C14 C13 2.0(2) . . . . ?
C12 C13 C14 N1 46.8(2) . . . . ?
C8 C13 C14 N1 -136.12(17) . . . . ?
C12 C13 C14 C15 -132.35(19) . . . . ?
C8 C13 C14 C15 44.7(2) . . . . ?
N1 C14 C15 C16 -1.4(3) . . . . ?
C13 C14 C15 C16 177.80(19) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C14 N1 C18 C17 -0.7(3) . . . . ?
Cu1 N1 C18 C17 179.92(16) . . . . ?
C14 N1 C18 C19 -175.82(15) . . . . ?
Cu1 N1 C18 C19 4.8(2) . . . . ?
C16 C17 C18 N1 -1.1(3) . . . . ?
C16 C17 C18 C19 174.0(2) . . . . ?
C31 N3 C19 C18 147.54(16) . . . . ?
C7 N3 C19 C18 -82.39(18) . . . . ?
Cu1 N3 C19 C18 33.84(17) . . . . ?
N1 C18 C19 N3 -29.6(2) . . . . ?
C17 C18 C19 N3 155.22(18) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C21 C20 C25 C24 -0.1(3) . . . . ?
C21 C20 C25 C26 179.04(17) . . . . ?
C23 C24 C25 C20 -0.3(3) . . . . ?
C23 C24 C25 C26 -179.45(16) . . . . ?
C30 N2 C26 C27 -0.8(2) . . . . ?
Cu1 N2 C26 C27 -173.95(12) . . . . ?
C30 N2 C26 C25 -179.85(14) . . . . ?
Cu1 N2 C26 C25 7.0(2) . . . . ?
C20 C25 C26 N2 40.3(2) . . . . ?
C24 C25 C26 N2 -140.56(16) . . . . ?
C20 C25 C26 C27 -138.71(18) . . . . ?
C24 C25 C26 C27 40.4(2) . . . . ?
N2 C26 C27 C28 1.0(3) . . . . ?
C25 C26 C27 C28 180.00(16) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C26 N2 C30 C29 -0.2(2) . . . . ?
Cu1 N2 C30 C29 173.81(13) . . . . ?
C26 N2 C30 C31 176.91(16) . . . . ?
Cu1 N2 C30 C31 -9.1(2) . . . . ?
C28 C29 C30 N2 1.0(3) . . . . ?
C28 C29 C30 C31 -176.14(17) . . . . ?
C19 N3 C31 C30 -118.77(17) . . . . ?
C7 N3 C31 C30 112.53(17) . . . . ?
Cu1 N3 C31 C30 -8.81(19) . . . . ?
N2 C30 C31 N3 12.6(2) . . . . ?
C29 C30 C31 N3 -170.23(16) . . . . ?
C3 C2 C34 C36 -124.24(17) . . . . ?
C1 C2 C34 C36 57.05(19) . . . . ?
C3 C2 C34 C35 115.13(17) . . . . ?
C1 C2 C34 C35 -63.58(19) . . . . ?
C3 C2 C34 C37 -4.4(2) . . . . ?
C1 C2 C34 C37 176.89(15) . . . . ?
C43 C38 C39 C40 3.1(2) . . . . ?
B1 C38 C39 C40 -170.03(14) . . . . ?
C38 C39 C40 C41 -1.6(2) . . . . ?
C39 C40 C41 C42 -1.1(2) . . . . ?
C40 C41 C42 C43 2.0(2) . . . . ?
C41 C42 C43 C38 -0.4(2) . . . . ?
C39 C38 C43 C42 -2.1(2) . . . . ?
B1 C38 C43 C42 170.95(14) . . . . ?
C49 C44 C45 C46 -0.2(2) . . . . ?
B1 C44 C45 C46 -179.23(15) . . . . ?
C44 C45 C46 C47 -0.9(3) . . . . ?
C45 C46 C47 C48 1.0(3) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C48 C49 C44 -1.1(3) . . . . ?
C45 C44 C49 C48 1.2(2) . . . . ?
B1 C44 C49 C48 -179.78(15) . . . . ?
C55 C50 C51 C52 3.0(2) . . . . ?
B1 C50 C51 C52 -179.10(15) . . . . ?
C50 C51 C52 C53 -1.2(3) . . . . ?
C51 C52 C53 C54 -1.5(3) . . . . ?
C52 C53 C54 C55 2.4(3) . . . . ?
C53 C54 C55 C50 -0.5(3) . . . . ?
C51 C50 C55 C54 -2.1(3) . . . . ?
B1 C50 C55 C54 179.96(16) . . . . ?
C61 C56 C57 C58 -0.1(2) . . . . ?
B1 C56 C57 C58 176.44(15) . . . . ?
C56 C57 C58 C59 -0.6(3) . . . . ?
C57 C58 C59 C60 0.6(3) . . . . ?
C58 C59 C60 C61 0.2(3) . . . . ?
C59 C60 C61 C56 -0.9(3) . . . . ?
C57 C56 C61 C60 0.8(3) . . . . ?
B1 C56 C61 C60 -175.80(17) . . . . ?
C43 C38 B1 C56 144.85(14) . . . . ?
C39 C38 B1 C56 -42.53(19) . . . . ?
C43 C38 B1 C44 -94.55(16) . . . . ?
C39 C38 B1 C44 78.08(17) . . . . ?
C43 C38 B1 C50 25.57(19) . . . . ?
C39 C38 B1 C50 -161.80(14) . . . . ?
C61 C56 B1 C38 -38.5(2) . . . . ?
C57 C56 B1 C38 145.14(15) . . . . ?
C61 C56 B1 C44 -157.21(15) . . . . ?
C57 C56 B1 C44 26.5(2) . . . . ?
C61 C56 B1 C50 81.32(18) . . . . ?
C57 C56 B1 C50 -95.02(17) . . . . ?
C45 C44 B1 C38 -19.5(2) . . . . ?
C49 C44 B1 C38 161.51(14) . . . . ?
C45 C44 B1 C56 100.88(17) . . . . ?
C49 C44 B1 C56 -78.10(18) . . . . ?
C45 C44 B1 C50 -138.88(15) . . . . ?
C49 C44 B1 C50 42.13(19) . . . . ?
C55 C50 B1 C38 85.54(18) . . . . ?
C51 C50 B1 C38 -92.22(17) . . . . ?
C55 C50 B1 C56 -34.8(2) . . . . ?
C51 C50 B1 C56 147.42(14) . . . . ?
C55 C50 B1 C44 -156.29(15) . . . . ?
C51 C50 B1 C44 25.9(2) . . . . ?


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





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