# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

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

data_shelx_trans
_database_code_depnum_ccdc_archive 'CCDC 2262940'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H33 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C14 H33 Cl2 Cu N5 O8'
_chemical_formula_weight         533.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7458(9)
_cell_length_b                   15.2404(14)
_cell_length_c                   15.8334(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.303(6)
_cell_angle_gamma                90
_cell_volume                     2351.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22294
_cell_measurement_temperature    293
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.9420
_exptl_transmission_factor_min   0.9170
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      293
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4550
_reflns_number_total             5393
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.973
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²+11.4749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O00B(0.5) O00H(0.5) O00K(0.66666) O00R(0.5) O00V(0.33333)
 O1(0.33333) O2(0.5) O0AA(0.5) O6(0.16667) O1AA(0.5) O4(0.5) O7(0.5) O10(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00M(H00O,H00P), C00N(H00Q,H00R), C00O(H00S,H00T), C00P(H00U,
 H00V), C00S(H00Z,H)
3.b Idealised Me refined as rotating group:
 C00F(H00C,H00D,H00E), C00G(H00F,H00G,H00H), C00J(H00I,H00J,H00K), C00L(H00L,
 H00M,H00N), C00Q(H00W,H00X,H00Y), C00T(H00,HA,HB), C00U(H0AA,HC,HD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.27597(5) 0.22791(3) 0.42019(3) 0.02089(18) Uani 1 1 d . . . . .
Cl02 Cl 0.75501(11) 0.16697(8) 0.58240(7) 0.0317(3) Uani 1 1 d . . . . .
Cl03 Cl 0.68885(14) 0.51387(9) 0.30772(8) 0.0406(3) Uani 1 1 d . . . . .
O004 O 0.6456(3) 0.2014(2) 0.6315(2) 0.0349(8) Uani 1 1 d . . . . .
O005 O 0.8468(4) 0.1144(3) 0.6323(3) 0.0484(10) Uani 1 1 d . . . . .
N006 N 0.1516(4) 0.3417(2) 0.3965(2) 0.0276(8) Uani 1 1 d . . . . .
N007 N 0.4274(4) 0.2973(3) 0.4697(2) 0.0298(8) Uani 1 1 d . . . . .
N008 N 0.3991(4) 0.1699(2) 0.3251(2) 0.0277(8) Uani 1 1 d . . . . .
N009 N 0.1188(4) 0.1618(2) 0.3657(3) 0.0305(8) Uani 1 1 d . . . . .
N00A N 0.2404(4) 0.1528(3) 0.5306(3) 0.0352(9) Uani 1 1 d . . . . .
O00B O 0.6866(10) 0.5369(7) 0.2209(6) 0.043(2) Uiso 0.5 1 d . . P . .
C00C C 0.5115(5) 0.3407(3) 0.4963(3) 0.0292(9) Uani 1 1 d . . . . .
C00D C 0.1717(5) 0.1039(3) 0.2993(3) 0.0334(10) Uani 1 1 d . . . . .
H00A H 0.100451 0.094680 0.256434 0.040 Uiso 1 1 calc R . . . .
H00B H 0.195012 0.047384 0.323747 0.040 Uiso 1 1 calc R . . . .
C00F C 0.6192(5) 0.3979(3) 0.5304(4) 0.0389(12) Uani 1 1 d . . . . .
H00C H 0.660145 0.429682 0.485061 0.058 Uiso 1 1 calc GR . . . .
H00D H 0.687941 0.363185 0.559028 0.058 Uiso 1 1 calc GR . . . .
H00E H 0.580246 0.438595 0.569453 0.058 Uiso 1 1 calc GR . . . .
C00G C 0.3583(5) 0.1047(4) 0.5646(4) 0.0444(13) Uani 1 1 d . . . . .
H00F H 0.391996 0.065587 0.522278 0.067 Uiso 1 1 calc GR . . . .
H00G H 0.331395 0.071372 0.612980 0.067 Uiso 1 1 calc GR . . . .
H00H H 0.429345 0.145275 0.581036 0.067 Uiso 1 1 calc GR . . . .
O00H O 0.8407(10) 0.5206(7) 0.3315(6) 0.050(2) Uiso 0.5 1 d . . P . .
C00J C 0.2132(7) 0.3961(4) 0.3310(4) 0.0517(15) Uani 1 1 d . . . . .
H00I H 0.301819 0.416078 0.350426 0.078 Uiso 1 1 calc GR . . . .
H00J H 0.155131 0.445709 0.319362 0.078 Uiso 1 1 calc GR . . . .
H00K H 0.222830 0.362064 0.280491 0.078 Uiso 1 1 calc GR . . . .
O00K O 0.6502(7) 0.6055(5) 0.3362(4) 0.0555(16) Uiso 0.6667 1 d . . P . .
C00L C 0.1307(8) 0.3986(4) 0.4705(4) 0.0601(18) Uani 1 1 d . . . . .
H00L H 0.071572 0.369603 0.509346 0.090 Uiso 1 1 calc GR . . . .
H00M H 0.089331 0.452807 0.452413 0.090 Uiso 1 1 calc GR . . . .
H00N H 0.217598 0.410476 0.497946 0.090 Uiso 1 1 calc GR . . . .
C00M C 0.0480(7) 0.1126(4) 0.4304(4) 0.0532(16) Uani 1 1 d . . . . .
H00O H -0.019529 0.150209 0.456241 0.064 Uiso 1 1 calc R . . . .
H00P H -0.000313 0.063610 0.404299 0.064 Uiso 1 1 calc R . . . .
C00N C 0.2987(6) 0.1425(4) 0.2578(4) 0.0438(12) Uani 1 1 d . . . . .
H00Q H 0.339913 0.098996 0.221582 0.053 Uiso 1 1 calc R . . . .
H00R H 0.272621 0.192742 0.223346 0.053 Uiso 1 1 calc R . . . .
C00O C 0.1384(7) 0.0810(4) 0.4928(4) 0.0537(15) Uani 1 1 d . . . . .
H00S H 0.191862 0.033613 0.469282 0.064 Uiso 1 1 calc R . . . .
H00T H 0.085475 0.056809 0.538467 0.064 Uiso 1 1 calc R . . . .
C00P C 0.0165(6) 0.3073(4) 0.3664(5) 0.0577(18) Uani 1 1 d . . . . .
H00U H -0.040780 0.297566 0.414761 0.069 Uiso 1 1 calc R . . . .
H00V H -0.027942 0.351366 0.331031 0.069 Uiso 1 1 calc R . . . .
C00Q C 0.4827(8) 0.0973(6) 0.3555(4) 0.069(2) Uani 1 1 d . . . . .
H00W H 0.550336 0.118544 0.395485 0.104 Uiso 1 1 calc GR . . . .
H00X H 0.527640 0.070412 0.308786 0.104 Uiso 1 1 calc GR . . . .
H00Y H 0.425403 0.054819 0.382320 0.104 Uiso 1 1 calc GR . . . .
O00R O 0.5651(12) 0.4641(7) 0.3361(7) 0.056(3) Uiso 0.5 1 d . . P . .
C00S C 0.0252(6) 0.2282(4) 0.3200(5) 0.0527(16) Uani 1 1 d . . . . .
H00Z H 0.060986 0.240405 0.264520 0.063 Uiso 1 1 calc R . . . .
H H -0.065781 0.203223 0.312376 0.063 Uiso 1 1 calc R . . . .
C00T C 0.4932(9) 0.2325(4) 0.2823(5) 0.063(2) Uani 1 1 d . . . . .
H00 H 0.440816 0.280100 0.258442 0.095 Uiso 1 1 calc GR . . . .
HA H 0.540195 0.202399 0.238165 0.095 Uiso 1 1 calc GR . . . .
HB H 0.559133 0.255020 0.322703 0.095 Uiso 1 1 calc GR . . . .
C00U C 0.1689(8) 0.2031(5) 0.5919(4) 0.0580(16) Uani 1 1 d . . . . .
H0AA H 0.230461 0.245215 0.617264 0.087 Uiso 1 1 calc GR . . . .
HC H 0.134956 0.164760 0.634690 0.087 Uiso 1 1 calc GR . . . .
HD H 0.093428 0.233209 0.564760 0.087 Uiso 1 1 calc GR . . . .
O00V O 0.6837(14) 0.4114(10) 0.3127(9) 0.056(3) Uiso 0.3333 1 d . . P . .
O1 O 0.6109(14) 0.5513(9) 0.3641(8) 0.052(3) Uiso 0.3333 1 d . . P . .
O2 O 0.8059(11) 0.4882(8) 0.3436(7) 0.061(3) Uiso 0.5 1 d . . P . .
O0AA O 0.6693(10) 0.5108(7) 0.2190(6) 0.041(2) Uiso 0.5 1 d . . P . .
O6 O 0.616(4) 0.458(2) 0.354(2) 0.061(8) Uiso 0.1667 1 d . . P . .
O1AA O 0.8165(10) 0.2337(6) 0.5382(6) 0.048(2) Uiso 0.5 1 d . . P . .
O4 O 0.6895(10) 0.0990(7) 0.5282(6) 0.051(2) Uiso 0.5 1 d . . P . .
O7 O 0.7143(9) 0.1298(6) 0.5042(6) 0.0463(19) Uiso 0.5 1 d . . P . .
O10 O 0.8478(8) 0.2479(5) 0.5669(5) 0.0336(16) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N006 2.143(4) . ?
Cu01 N007 1.964(4) . ?
Cu01 N008 2.137(4) . ?
Cu01 N009 2.012(4) . ?
Cu01 N00A 2.125(4) . ?
Cl02 O004 1.434(3) . ?
Cl02 O005 1.426(4) . ?
Cl02 O1AA 1.380(9) . ?
Cl02 O4 1.481(9) . ?
Cl02 O7 1.410(9) . ?
Cl02 O10 1.552(8) . ?
Cl03 O00B 1.418(10) . ?
Cl03 O00H 1.522(10) . ?
Cl03 O00K 1.518(7) . ?
Cl03 O00R 1.502(11) . ?
Cl03 O00V 1.565(15) . ?
Cl03 O1 1.315(13) . ?
Cl03 O2 1.322(11) . ?
Cl03 O0AA 1.415(9) . ?
Cl03 O6 1.34(3) . ?
N006 C00J 1.466(7) . ?
N006 C00L 1.477(7) . ?
N006 C00P 1.486(7) . ?
N007 C00C 1.127(6) . ?
N008 C00N 1.491(7) . ?
N008 C00Q 1.450(7) . ?
N008 C00T 1.497(7) . ?
N009 C00D 1.474(6) . ?
N009 C00M 1.456(7) . ?
N009 C00S 1.532(7) . ?
N00A C00G 1.456(6) . ?
N00A C00O 1.586(8) . ?
N00A C00U 1.430(8) . ?
C00C C00F 1.459(6) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00N 1.531(8) . ?
C00F H00C 0.9600 . ?
C00F H00D 0.9600 . ?
C00F H00E 0.9600 . ?
C00G H00F 0.9600 . ?
C00G H00G 0.9600 . ?
C00G H00H 0.9600 . ?
O00H O2 0.630(12) . ?
C00J H00I 0.9600 . ?
C00J H00J 0.9600 . ?
C00J H00K 0.9600 . ?
O00K O1 1.016(14) . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00L H00N 0.9600 . ?
C00M H00O 0.9700 . ?
C00M H00P 0.9700 . ?
C00M C00O 1.395(10) . ?
C00N H00Q 0.9700 . ?
C00N H00R 0.9700 . ?
C00O H00S 0.9700 . ?
C00O H00T 0.9700 . ?
C00P H00U 0.9700 . ?
C00P H00V 0.9700 . ?
C00P C00S 1.416(9) . ?
C00Q H00W 0.9600 . ?
C00Q H00X 0.9600 . ?
C00Q H00Y 0.9600 . ?
O00R O00V 1.462(18) . ?
O00R O1 1.467(17) . ?
O00R O6 0.57(3) . ?
C00S H00Z 0.9700 . ?
C00S H 0.9700 . ?
C00T H00 0.9600 . ?
C00T HA 0.9600 . ?
C00T HB 0.9600 . ?
C00U H0AA 0.9600 . ?
C00U HC 0.9600 . ?
C00U HD 0.9600 . ?
O00V O2 1.733(18) . ?
O00V O6 1.17(4) . ?
O1 O6 1.44(4) . ?
O1AA O10 0.583(10) . ?
O4 O7 0.654(11) . ?

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
N007 Cu01 N006 92.92(15) . . ?
N007 Cu01 N008 94.31(15) . . ?
N007 Cu01 N009 177.19(17) . . ?
N007 Cu01 N00A 95.56(17) . . ?
N008 Cu01 N006 122.36(15) . . ?
N009 Cu01 N006 84.72(15) . . ?
N009 Cu01 N008 85.69(15) . . ?
N009 Cu01 N00A 86.92(18) . . ?
N00A Cu01 N006 118.55(15) . . ?
N00A Cu01 N008 117.46(16) . . ?
O004 Cl02 O4 104.8(4) . . ?
O004 Cl02 O10 103.8(3) . . ?
O005 Cl02 O004 111.7(2) . . ?
O005 Cl02 O4 100.7(4) . . ?
O005 Cl02 O10 100.0(3) . . ?
O1AA Cl02 O004 110.0(4) . . ?
O1AA Cl02 O005 114.9(4) . . ?
O1AA Cl02 O4 114.1(6) . . ?
O1AA Cl02 O7 88.1(6) . . ?
O1AA Cl02 O10 21.9(4) . . ?
O4 Cl02 O10 135.2(5) . . ?
O7 Cl02 O004 115.2(4) . . ?
O7 Cl02 O005 114.9(4) . . ?
O7 Cl02 O4 26.0(4) . . ?
O7 Cl02 O10 109.5(5) . . ?
O00B Cl03 O00H 102.5(6) . . ?
O00B Cl03 O00K 93.6(5) . . ?
O00B Cl03 O00R 114.8(6) . . ?
O00B Cl03 O00V 107.2(7) . . ?
O00H Cl03 O00V 95.0(6) . . ?
O00K Cl03 O00H 96.4(5) . . ?
O00K Cl03 O00V 153.5(6) . . ?
O00R Cl03 O00H 137.9(6) . . ?
O00R Cl03 O00K 99.7(5) . . ?
O00R Cl03 O00V 56.9(7) . . ?
O1 Cl03 O00B 123.6(7) . . ?
O1 Cl03 O00H 112.1(7) . . ?
O1 Cl03 O00K 41.2(6) . . ?
O1 Cl03 O00R 62.3(7) . . ?
O1 Cl03 O00V 112.2(8) . . ?
O1 Cl03 O2 110.1(7) . . ?
O1 Cl03 O0AA 128.4(7) . . ?
O1 Cl03 O6 65.6(16) . . ?
O2 Cl03 O00B 118.9(6) . . ?
O2 Cl03 O00H 24.3(5) . . ?
O2 Cl03 O00K 111.2(6) . . ?
O2 Cl03 O00R 114.4(7) . . ?
O2 Cl03 O00V 73.3(7) . . ?
O2 Cl03 O0AA 120.8(6) . . ?
O2 Cl03 O6 92.3(17) . . ?
O0AA Cl03 O00B 17.6(5) . . ?
O0AA Cl03 O00H 110.9(5) . . ?
O0AA Cl03 O00K 107.3(5) . . ?
O0AA Cl03 O00R 100.9(6) . . ?
O0AA Cl03 O00V 90.8(7) . . ?
O6 Cl03 O00B 133.5(16) . . ?
O6 Cl03 O00H 115.7(16) . . ?
O6 Cl03 O00K 106.8(15) . . ?
O6 Cl03 O00R 22.3(15) . . ?
O6 Cl03 O00V 46.8(15) . . ?
O6 Cl03 O0AA 117.2(16) . . ?
C00J N006 Cu01 110.0(3) . . ?
C00J N006 C00L 107.1(5) . . ?
C00J N006 C00P 110.3(5) . . ?
C00L N006 Cu01 115.1(3) . . ?
C00L N006 C00P 109.0(5) . . ?
C00P N006 Cu01 105.3(3) . . ?
C00C N007 Cu01 176.7(4) . . ?
C00N N008 Cu01 104.5(3) . . ?
C00N N008 C00T 104.7(5) . . ?
C00Q N008 Cu01 113.7(3) . . ?
C00Q N008 C00N 112.2(5) . . ?
C00Q N008 C00T 106.9(5) . . ?
C00T N008 Cu01 114.6(3) . . ?
C00D N009 Cu01 109.3(3) . . ?
C00D N009 C00S 105.8(4) . . ?
C00M N009 Cu01 108.9(3) . . ?
C00M N009 C00D 111.9(4) . . ?
C00M N009 C00S 112.7(5) . . ?
C00S N009 Cu01 108.1(3) . . ?
C00G N00A Cu01 115.7(3) . . ?
C00G N00A C00O 106.0(4) . . ?
C00O N00A Cu01 100.0(3) . . ?
C00U N00A Cu01 111.1(4) . . ?
C00U N00A C00G 114.3(5) . . ?
C00U N00A C00O 108.3(5) . . ?
N007 C00C C00F 179.1(5) . . ?
N009 C00D H00A 109.2 . . ?
N009 C00D H00B 109.2 . . ?
N009 C00D C00N 112.1(4) . . ?
H00A C00D H00B 107.9 . . ?
C00N C00D H00A 109.2 . . ?
C00N C00D H00B 109.2 . . ?
C00C C00F H00C 109.5 . . ?
C00C C00F H00D 109.5 . . ?
C00C C00F H00E 109.5 . . ?
H00C C00F H00D 109.5 . . ?
H00C C00F H00E 109.5 . . ?
H00D C00F H00E 109.5 . . ?
N00A C00G H00F 109.5 . . ?
N00A C00G H00G 109.5 . . ?
N00A C00G H00H 109.5 . . ?
H00F C00G H00G 109.5 . . ?
H00F C00G H00H 109.5 . . ?
H00G C00G H00H 109.5 . . ?
O2 O00H Cl03 59.7(14) . . ?
N006 C00J H00I 109.5 . . ?
N006 C00J H00J 109.5 . . ?
N006 C00J H00K 109.5 . . ?
H00I C00J H00J 109.5 . . ?
H00I C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
O1 O00K Cl03 58.6(8) . . ?
N006 C00L H00L 109.5 . . ?
N006 C00L H00M 109.5 . . ?
N006 C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
N009 C00M H00O 109.2 . . ?
N009 C00M H00P 109.2 . . ?
H00O C00M H00P 107.9 . . ?
C00O C00M N009 112.0(5) . . ?
C00O C00M H00O 109.2 . . ?
C00O C00M H00P 109.2 . . ?
N008 C00N C00D 108.9(4) . . ?
N008 C00N H00Q 109.9 . . ?
N008 C00N H00R 109.9 . . ?
C00D C00N H00Q 109.9 . . ?
C00D C00N H00R 109.9 . . ?
H00Q C00N H00R 108.3 . . ?
N00A C00O H00S 108.7 . . ?
N00A C00O H00T 108.7 . . ?
C00M C00O N00A 114.2(5) . . ?
C00M C00O H00S 108.7 . . ?
C00M C00O H00T 108.7 . . ?
H00S C00O H00T 107.6 . . ?
N006 C00P H00U 108.8 . . ?
N006 C00P H00V 108.8 . . ?
H00U C00P H00V 107.7 . . ?
C00S C00P N006 113.8(5) . . ?
C00S C00P H00U 108.8 . . ?
C00S C00P H00V 108.8 . . ?
N008 C00Q H00W 109.5 . . ?
N008 C00Q H00X 109.5 . . ?
N008 C00Q H00Y 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
H00W C00Q H00Y 109.5 . . ?
H00X C00Q H00Y 109.5 . . ?
O00V O00R Cl03 63.7(7) . . ?
O00V O00R O1 109.7(11) . . ?
O1 O00R Cl03 52.6(6) . . ?
O6 O00R Cl03 62(4) . . ?
O6 O00R O00V 49(4) . . ?
O6 O00R O1 76(4) . . ?
N009 C00S H00Z 109.4 . . ?
N009 C00S H 109.4 . . ?
C00P C00S N009 111.1(5) . . ?
C00P C00S H00Z 109.4 . . ?
C00P C00S H 109.4 . . ?
H00Z C00S H 108.0 . . ?
N008 C00T H00 109.5 . . ?
N008 C00T HA 109.5 . . ?
N008 C00T HB 109.5 . . ?
H00 C00T HA 109.5 . . ?
H00 C00T HB 109.5 . . ?
HA C00T HB 109.5 . . ?
N00A C00U H0AA 109.5 . . ?
N00A C00U HC 109.5 . . ?
N00A C00U HD 109.5 . . ?
H0AA C00U HC 109.5 . . ?
H0AA C00U HD 109.5 . . ?
HC C00U HD 109.5 . . ?
Cl03 O00V O2 46.9(5) . . ?
O00R O00V Cl03 59.4(7) . . ?
O00R O00V O2 95.7(10) . . ?
O6 O00V Cl03 56.4(18) . . ?
O6 O00V O00R 21.7(18) . . ?
O6 O00V O2 80(2) . . ?
Cl03 O1 O00R 65.1(7) . . ?
Cl03 O1 O6 57.9(15) . . ?
O00K O1 Cl03 80.1(10) . . ?
O00K O1 O00R 136.1(13) . . ?
O00K O1 O6 138.0(19) . . ?
O6 O1 O00R 22.7(14) . . ?
Cl03 O2 O00V 59.8(7) . . ?
O00H O2 Cl03 96.0(16) . . ?
O00H O2 O00V 144.5(18) . . ?
Cl03 O6 O1 56.4(14) . . ?
O00R O6 Cl03 95(4) . . ?
O00R O6 O00V 109(5) . . ?
O00R O6 O1 82(4) . . ?
O00V O6 Cl03 77(2) . . ?
O00V O6 O1 133(3) . . ?
O10 O1AA Cl02 95.9(14) . . ?
O7 O4 Cl02 71.0(12) . . ?
O4 O7 Cl02 83.0(13) . . ?
O1AA O10 Cl02 62.2(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2262944'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C20 H21 Cl2 Cu N5 O8'
_chemical_formula_weight         593.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2096(11)
_cell_length_b                   9.5739(10)
_cell_length_c                   12.8306(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.747(7)
_cell_angle_gamma                90
_cell_volume                     1200.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11450
_cell_measurement_temperature    115
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      5.39
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             606
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.935
_exptl_transmission_factor_min   0.881
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11450
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                4820
_reflns_number_total             5272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.062(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+0.3860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00O(H00D,H00H), C00Q(H00I,H00J), C00Z(H00K,H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00G(H00G), C00L(H00L), C00N(H00N), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010)
2.c Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.67387(4) 0.53177(6) 0.29476(3) 0.02285(13) Uani 1 1 d . . . . .
Cl00 Cl 0.80329(11) 0.70918(13) 1.00417(9) 0.0355(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16937(10) 0.52811(16) 0.47982(9) 0.0361(2) Uani 1 1 d . . . . .
N004 N 0.8119(4) 0.6742(4) 0.2995(3) 0.0277(8) Uani 1 1 d . . . . .
N005 N 0.5060(3) 0.6444(4) 0.2093(3) 0.0243(7) Uani 1 1 d . . . . .
N006 N 0.6998(3) 0.5304(5) 0.4605(3) 0.0254(6) Uani 1 1 d . . . . .
O007 O 0.0691(4) 0.4192(4) 0.4566(4) 0.0508(10) Uani 1 1 d . . . . .
O008 O 0.1284(4) 0.6338(4) 0.5426(4) 0.0557(11) Uani 1 1 d . . . . .
N009 N 0.7518(4) 0.3744(4) 0.2253(3) 0.0293(8) Uani 1 1 d . . . . .
N00A N 0.5295(4) 0.3882(4) 0.2957(3) 0.0294(8) Uani 1 1 d . . . . .
O00B O 0.2986(5) 0.4711(5) 0.5345(5) 0.0758(15) Uani 1 1 d . . . . .
O00C O 0.7098(5) 0.6206(5) 1.0369(4) 0.0611(12) Uani 1 1 d . . . . .
C00D C 0.8946(4) 0.7565(5) 0.3085(3) 0.0287(9) Uani 1 1 d . . . . .
C00E C 0.5045(5) 0.7638(5) 0.1536(4) 0.0293(9) Uani 1 1 d . . . . .
H00E H 0.589043 0.802376 0.150499 0.035 Uiso 1 1 calc R . . . .
C00F C 0.2610(5) 0.7742(5) 0.1067(4) 0.0324(10) Uani 1 1 d . . . . .
H00F H 0.176929 0.819454 0.071995 0.039 Uiso 1 1 calc R . . . .
C00G C 0.7585(5) 0.6198(5) 0.6405(4) 0.0356(11) Uani 1 1 d . . . . .
H00G H 0.803931 0.688544 0.691520 0.043 Uiso 1 1 calc R . . . .
O00H O 0.9354(4) 0.6967(8) 1.0758(4) 0.088(2) Uani 1 1 d . . . . .
O00I O 0.1697(6) 0.5879(5) 0.3765(5) 0.0805(17) Uani 1 1 d . . . . .
C00J C 0.9990(5) 0.8615(5) 0.3179(4) 0.0367(10) Uani 1 1 d . . . . .
H00A H 1.032598 0.857903 0.253717 0.055 Uiso 1 1 calc GR . . . .
H00B H 1.074883 0.843775 0.383445 0.055 Uiso 1 1 calc GR . . . .
H00C H 0.960361 0.954093 0.323037 0.055 Uiso 1 1 calc GR . . . .
C00K C 0.3867(4) 0.5881(5) 0.2135(4) 0.0260(8) Uani 1 1 d . . . . .
C00L C 0.3856(5) 0.8317(5) 0.1013(4) 0.0344(10) Uani 1 1 d . . . . .
H00L H 0.387314 0.915750 0.062332 0.041 Uiso 1 1 calc R . . . .
C00M C 0.6339(4) 0.4236(5) 0.4911(4) 0.0291(9) Uani 1 1 d . . . . .
C00N C 0.6889(5) 0.5136(7) 0.6716(4) 0.0413(13) Uani 1 1 d . . . . .
H00N H 0.684474 0.509101 0.744500 0.050 Uiso 1 1 calc R . . . .
C00O C 0.5762(5) 0.3167(5) 0.4041(4) 0.0352(11) Uani 1 1 d . . . . .
H00D H 0.646957 0.246411 0.403346 0.042 Uiso 1 1 calc R . . . .
H00H H 0.498119 0.268075 0.419374 0.042 Uiso 1 1 calc R . . . .
O00P O 0.7933(4) 0.6821(8) 0.8944(3) 0.089(2) Uani 1 1 d . . . . .
C00Q C 0.3978(4) 0.4589(5) 0.2804(4) 0.0351(11) Uani 1 1 d . . . . .
H00I H 0.387032 0.483542 0.352424 0.042 Uiso 1 1 calc R . . . .
H00J H 0.322866 0.394208 0.244263 0.042 Uiso 1 1 calc R . . . .
C00R C 0.6660(5) 0.2674(5) 0.1952(4) 0.0342(10) Uani 1 1 d . . . . .
C00S C 0.7620(4) 0.6262(5) 0.5332(4) 0.0282(9) Uani 1 1 d . . . . .
H00S H 0.809898 0.700382 0.511275 0.034 Uiso 1 1 calc R . . . .
C00T C 0.6252(5) 0.4131(6) 0.5980(4) 0.0379(11) Uani 1 1 d . . . . .
H00T H 0.576684 0.338600 0.618855 0.045 Uiso 1 1 calc R . . . .
O00U O 0.7511(7) 0.8481(5) 1.0162(5) 0.0887(18) Uani 1 1 d . . . . .
C00V C 0.2623(4) 0.6517(5) 0.1626(4) 0.0315(9) Uani 1 1 d . . . . .
H00V H 0.179062 0.610786 0.166458 0.038 Uiso 1 1 calc R . . . .
C00W C 0.8762(5) 0.3684(6) 0.2113(4) 0.0384(11) Uani 1 1 d . . . . .
H00W H 0.936539 0.445381 0.233033 0.046 Uiso 1 1 calc R . . . .
C00X C 0.8327(7) 0.1402(7) 0.1356(4) 0.0557(17) Uani 1 1 d . . . . .
H00X H 0.860521 0.059551 0.104496 0.067 Uiso 1 1 calc R . . . .
C00Y C 0.7039(7) 0.1465(6) 0.1510(4) 0.0499(15) Uani 1 1 d . . . . .
H00Y H 0.642744 0.069769 0.131809 0.060 Uiso 1 1 calc R . . . .
C00Z C 0.5253(5) 0.2891(5) 0.2053(4) 0.0368(11) Uani 1 1 d . . . . .
H00K H 0.465217 0.326963 0.136233 0.044 Uiso 1 1 calc R . . . .
H00M H 0.486969 0.198630 0.219775 0.044 Uiso 1 1 calc R . . . .
C010 C 0.9192(6) 0.2518(7) 0.1658(4) 0.0505(15) Uani 1 1 d . . . . .
H010 H 1.007713 0.249553 0.155638 0.061 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N004 1.949(3) . ?
Cu01 N005 2.055(3) . ?
Cu01 N006 2.066(3) . ?
Cu01 N009 2.027(4) . ?
Cu01 N00A 2.018(4) . ?
Cl00 O00C 1.428(4) . ?
Cl00 O00H 1.401(4) . ?
Cl00 O00P 1.406(4) . ?
Cl00 O00U 1.457(6) . ?
Cl1 O007 1.431(4) . ?
Cl1 O008 1.428(4) . ?
Cl1 O00B 1.413(4) . ?
Cl1 O00I 1.444(5) . ?
N004 C00D 1.136(6) . ?
N005 C00E 1.345(6) . ?
N005 C00K 1.348(5) . ?
N006 C00M 1.343(6) . ?
N006 C00S 1.332(6) . ?
N009 C00R 1.331(6) . ?
N009 C00W 1.333(6) . ?
N00A C00O 1.499(6) . ?
N00A C00Q 1.466(6) . ?
N00A C00Z 1.490(6) . ?
C00D C00J 1.445(6) . ?
C00E H00E 0.9500 . ?
C00E C00L 1.371(6) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.406(7) . ?
C00F C00V 1.373(7) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.365(8) . ?
C00G C00S 1.388(7) . ?
C00J H00A 0.9800 . ?
C00J H00B 0.9800 . ?
C00J H00C 0.9800 . ?
C00K C00Q 1.491(6) . ?
C00K C00V 1.389(6) . ?
C00L H00L 0.9500 . ?
C00M C00O 1.504(7) . ?
C00M C00T 1.403(7) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.373(8) . ?
C00O H00D 0.9900 . ?
C00O H00H 0.9900 . ?
C00Q H00I 0.9900 . ?
C00Q H00J 0.9900 . ?
C00R C00Y 1.391(7) . ?
C00R C00Z 1.494(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C010 1.388(7) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.385(10) . ?
C00X C010 1.369(10) . ?
C00Y H00Y 0.9500 . ?
C00Z H00K 0.9900 . ?
C00Z H00M 0.9900 . ?
C010 H010 0.9500 . ?

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
N004 Cu01 N005 97.69(15) . . ?
N004 Cu01 N006 95.48(16) . . ?
N004 Cu01 N009 99.30(15) . . ?
N004 Cu01 N00A 177.47(17) . . ?
N005 Cu01 N006 113.12(14) . . ?
N009 Cu01 N005 121.89(15) . . ?
N009 Cu01 N006 119.88(17) . . ?
N00A Cu01 N005 82.08(14) . . ?
N00A Cu01 N006 82.32(16) . . ?
N00A Cu01 N009 82.92(16) . . ?
O00C Cl00 O00U 102.4(3) . . ?
O00H Cl00 O00C 110.8(3) . . ?
O00H Cl00 O00P 114.8(3) . . ?
O00H Cl00 O00U 108.7(4) . . ?
O00P Cl00 O00C 108.9(3) . . ?
O00P Cl00 O00U 110.5(4) . . ?
O007 Cl1 O00I 106.8(3) . . ?
O008 Cl1 O007 109.0(2) . . ?
O008 Cl1 O00I 108.4(3) . . ?
O00B Cl1 O007 109.3(3) . . ?
O00B Cl1 O008 112.1(3) . . ?
O00B Cl1 O00I 111.1(3) . . ?
C00D N004 Cu01 176.1(4) . . ?
C00E N005 Cu01 127.5(3) . . ?
C00E N005 C00K 119.3(4) . . ?
C00K N005 Cu01 113.1(3) . . ?
C00M N006 Cu01 112.3(3) . . ?
C00S N006 Cu01 127.7(3) . . ?
C00S N006 C00M 119.8(4) . . ?
C00R N009 Cu01 113.0(3) . . ?
C00R N009 C00W 120.1(4) . . ?
C00W N009 Cu01 126.9(3) . . ?
C00O N00A Cu01 106.2(3) . . ?
C00Q N00A Cu01 109.1(3) . . ?
C00Q N00A C00O 111.7(4) . . ?
C00Q N00A C00Z 111.7(4) . . ?
C00Z N00A Cu01 106.6(3) . . ?
C00Z N00A C00O 111.2(4) . . ?
N004 C00D C00J 179.0(5) . . ?
N005 C00E H00E 118.8 . . ?
N005 C00E C00L 122.4(4) . . ?
C00L C00E H00E 118.8 . . ?
C00L C00F H00F 120.4 . . ?
C00V C00F H00F 120.4 . . ?
C00V C00F C00L 119.2(4) . . ?
C00N C00G H00G 120.4 . . ?
C00N C00G C00S 119.2(5) . . ?
C00S C00G H00G 120.4 . . ?
C00D C00J H00A 109.5 . . ?
C00D C00J H00B 109.5 . . ?
C00D C00J H00C 109.5 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?
N005 C00K C00Q 115.8(4) . . ?
N005 C00K C00V 121.3(4) . . ?
C00V C00K C00Q 122.8(4) . . ?
C00E C00L C00F 118.4(4) . . ?
C00E C00L H00L 120.8 . . ?
C00F C00L H00L 120.8 . . ?
N006 C00M C00O 115.0(4) . . ?
N006 C00M C00T 121.2(4) . . ?
C00T C00M C00O 123.7(4) . . ?
C00G C00N H00N 119.9 . . ?
C00G C00N C00T 120.2(4) . . ?
C00T C00N H00N 119.9 . . ?
N00A C00O C00M 109.3(4) . . ?
N00A C00O H00D 109.8 . . ?
N00A C00O H00H 109.8 . . ?
C00M C00O H00D 109.8 . . ?
C00M C00O H00H 109.8 . . ?
H00D C00O H00H 108.3 . . ?
N00A C00Q C00K 112.0(4) . . ?
N00A C00Q H00I 109.2 . . ?
N00A C00Q H00J 109.2 . . ?
C00K C00Q H00I 109.2 . . ?
C00K C00Q H00J 109.2 . . ?
H00I C00Q H00J 107.9 . . ?
N009 C00R C00Y 121.3(5) . . ?
N009 C00R C00Z 115.9(4) . . ?
C00Y C00R C00Z 122.6(5) . . ?
N006 C00S C00G 121.4(4) . . ?
N006 C00S H00S 119.3 . . ?
C00G C00S H00S 119.3 . . ?
C00M C00T H00T 120.9 . . ?
C00N C00T C00M 118.1(5) . . ?
C00N C00T H00T 120.9 . . ?
C00F C00V C00K 119.3(4) . . ?
C00F C00V H00V 120.3 . . ?
C00K C00V H00V 120.3 . . ?
N009 C00W H00W 119.3 . . ?
N009 C00W C010 121.3(5) . . ?
C010 C00W H00W 119.3 . . ?
C00Y C00X H00X 120.4 . . ?
C010 C00X H00X 120.4 . . ?
C010 C00X C00Y 119.1(5) . . ?
C00R C00Y H00Y 120.6 . . ?
C00X C00Y C00R 118.8(6) . . ?
C00X C00Y H00Y 120.6 . . ?
N00A C00Z C00R 110.2(4) . . ?
N00A C00Z H00K 109.6 . . ?
N00A C00Z H00M 109.6 . . ?
C00R C00Z H00K 109.6 . . ?
C00R C00Z H00M 109.6 . . ?
H00K C00Z H00M 108.1 . . ?
C00W C010 H010 120.3 . . ?
C00X C010 C00W 119.3(6) . . ?
C00X C010 H010 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2262943'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H25 Cu N5, 2(Cl O4), 0.5(O)'
_chemical_formula_sum            'C18 H25 Cl2 Cu N5 O8.50'
_chemical_formula_weight         581.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0899(17)
_cell_length_b                   10.2143(10)
_cell_length_c                   23.1418(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.316(7)
_cell_angle_gamma                90
_cell_volume                     4656.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22050
_cell_measurement_temperature    115
_cell_measurement_theta_max      54.06
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.911
_exptl_transmission_factor_min   0.862
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.795
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5027
_reflns_number_total             5333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+9.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00M(H00C,H00D), C00N(H00E,H00F), C00W(H00M,H00N)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00O(H00O), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00T(H00G,H00H,H00L), C00X(H00P,H00Q,H00T), C00Y(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.63437(2) 0.32873(2) 0.64052(2) 0.01363(8) Uani 1 1 d . . . . .
Cl02 Cl 0.62013(2) 0.84720(4) 0.49359(2) 0.01980(11) Uani 1 1 d . . . . .
Cl03 Cl 0.86671(2) 0.30047(5) 0.70754(2) 0.02246(11) Uani 1 1 d . . . . .
O004 O 0.63416(9) 0.92685(16) 0.44593(7) 0.0304(3) Uani 1 1 d . . . . .
O005 O 0.88242(8) 0.41846(17) 0.67850(7) 0.0321(4) Uani 1 1 d . . . . .
O006 O 0.79766(8) 0.26164(15) 0.68271(7) 0.0287(3) Uani 1 1 d . . . . .
O007 O 0.65125(8) 0.90544(19) 0.54915(7) 0.0338(4) Uani 1 1 d . . . . .
N008 N 0.65383(8) 0.32756(15) 0.55949(7) 0.0156(3) Uani 1 1 d . . . . .
N009 N 0.65878(8) 0.33024(15) 0.72835(7) 0.0153(3) Uani 1 1 d . . . . .
N00A N 0.68238(7) 0.50523(15) 0.64647(6) 0.0143(3) Uani 1 1 d . . . . .
O00B O 0.87187(10) 0.32617(19) 0.76924(7) 0.0386(4) Uani 1 1 d . . . . .
O00C O 0.54733(8) 0.84157(19) 0.48952(8) 0.0371(4) Uani 1 1 d . . . . .
N00D N 0.53831(8) 0.44495(16) 0.63093(7) 0.0189(3) Uani 1 1 d . . . . .
N00E N 0.59212(9) 0.15229(16) 0.63468(7) 0.0205(3) Uani 1 1 d . . . . .
O00F O 0.64554(11) 0.71767(18) 0.48829(9) 0.0455(5) Uani 1 1 d . . . . .
O00G O 0.91200(11) 0.1975(2) 0.69864(9) 0.0498(5) Uani 1 1 d . . . . .
C00H C 0.69584(9) 0.42395(18) 0.54927(8) 0.0151(3) Uani 1 1 d . . . . .
C00I C 0.71243(9) 0.44204(19) 0.49422(8) 0.0184(4) Uani 1 1 d . . . . .
H00I H 0.740987 0.509954 0.487881 0.022 Uiso 1 1 calc R . . . .
C00J C 0.62772(10) 0.24521(19) 0.51516(8) 0.0198(4) Uani 1 1 d . . . . .
H00J H 0.598722 0.178718 0.522234 0.024 Uiso 1 1 calc R . . . .
C00K C 0.63914(9) 0.24244(19) 0.76547(8) 0.0176(3) Uani 1 1 d . . . . .
H00K H 0.610049 0.174957 0.749818 0.021 Uiso 1 1 calc R . . . .
C00L C 0.72678(9) 0.50667(19) 0.60163(8) 0.0166(3) Uani 1 1 d . . . . .
H00A H 0.771337 0.472933 0.619031 0.020 Uiso 1 1 calc R . . . .
H00B H 0.732124 0.595899 0.588936 0.020 Uiso 1 1 calc R . . . .
C00M C 0.62798(9) 0.60644(18) 0.63024(9) 0.0186(4) Uani 1 1 d . . . . .
H00C H 0.615487 0.612850 0.587669 0.022 Uiso 1 1 calc R . . . .
H00D H 0.645273 0.690977 0.645354 0.022 Uiso 1 1 calc R . . . .
C00N C 0.72129(9) 0.52384(18) 0.70781(8) 0.0164(3) Uani 1 1 d . . . . .
H00E H 0.714349 0.612438 0.720507 0.020 Uiso 1 1 calc R . . . .
H00F H 0.769329 0.512964 0.708129 0.020 Uiso 1 1 calc R . . . .
C00O C 0.72499(10) 0.4400(2) 0.81126(8) 0.0205(4) Uani 1 1 d . . . . .
H00O H 0.754513 0.507551 0.826000 0.025 Uiso 1 1 calc R . . . .
C00P C 0.70026(9) 0.42842(18) 0.75073(8) 0.0155(3) Uani 1 1 d . . . . .
C00Q C 0.56006(10) 0.05960(18) 0.62768(8) 0.0181(4) Uani 1 1 d . . . . .
C00R C 0.66087(10) 0.24969(19) 0.82587(8) 0.0194(4) Uani 1 1 d . . . . .
H00R H 0.646209 0.188801 0.850524 0.023 Uiso 1 1 calc R . . . .
C00S C 0.70498(10) 0.3495(2) 0.84905(8) 0.0217(4) Uani 1 1 d . . . . .
H00S H 0.720914 0.355611 0.889496 0.026 Uiso 1 1 calc R . . . .
C00T C 0.51846(10) -0.05755(19) 0.61868(9) 0.0219(4) Uani 1 1 d . . . . .
H00G H 0.525707 -0.102101 0.583912 0.033 Uiso 1 1 calc GR . . . .
H00H H 0.471478 -0.033763 0.614022 0.033 Uiso 1 1 calc GR . . . .
H00L H 0.530669 -0.114299 0.652153 0.033 Uiso 1 1 calc GR . . . .
C00U C 0.64275(10) 0.25672(19) 0.45967(8) 0.0211(4) Uani 1 1 d . . . . .
H00U H 0.624526 0.198377 0.429894 0.025 Uiso 1 1 calc R . . . .
C00V C 0.68561(10) 0.3570(2) 0.44904(8) 0.0209(4) Uani 1 1 d . . . . .
H00V H 0.696162 0.366890 0.411910 0.025 Uiso 1 1 calc R . . . .
C00W C 0.56585(10) 0.57238(19) 0.65500(9) 0.0203(4) Uani 1 1 d . . . . .
H00M H 0.577868 0.567530 0.697639 0.024 Uiso 1 1 calc R . . . .
H00N H 0.531688 0.639953 0.644547 0.024 Uiso 1 1 calc R . . . .
C00X C 0.49028(11) 0.3934(2) 0.66577(11) 0.0324(5) Uani 1 1 d . . . . .
H00P H 0.471587 0.312298 0.648955 0.049 Uiso 1 1 calc GR . . . .
H00Q H 0.454339 0.455490 0.665482 0.049 Uiso 1 1 calc GR . . . .
H00T H 0.513570 0.378823 0.705600 0.049 Uiso 1 1 calc GR . . . .
C00Y C 0.50325(11) 0.4593(2) 0.56952(10) 0.0290(5) Uani 1 1 d . . . . .
H00W H 0.534290 0.493137 0.546511 0.043 Uiso 1 1 calc GR . . . .
H00X H 0.465841 0.518748 0.567503 0.043 Uiso 1 1 calc GR . . . .
H00Y H 0.486655 0.375571 0.554274 0.043 Uiso 1 1 calc GR . . . .
O1 O 0.500000 0.0520(8) 0.750000 0.168(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N008 1.9893(16) . ?
Cu01 N009 1.9951(16) . ?
Cu01 N00A 2.0366(15) . ?
Cu01 N00D 2.2393(16) . ?
Cu01 N00E 1.9854(17) . ?
Cl02 O004 1.4421(15) . ?
Cl02 O007 1.4430(16) . ?
Cl02 O00C 1.4481(17) . ?
Cl02 O00F 1.4321(18) . ?
Cl03 O005 1.4447(16) . ?
Cl03 O006 1.4487(16) . ?
Cl03 O00B 1.4354(17) . ?
Cl03 O00G 1.4318(18) . ?
N008 C00H 1.347(2) . ?
N008 C00J 1.350(2) . ?
N009 C00K 1.353(2) . ?
N009 C00P 1.341(2) . ?
N00A C00L 1.495(2) . ?
N00A C00M 1.498(2) . ?
N00A C00N 1.492(2) . ?
N00D C00W 1.480(2) . ?
N00D C00X 1.471(3) . ?
N00D C00Y 1.465(3) . ?
N00E C00Q 1.139(3) . ?
C00H C00I 1.391(2) . ?
C00H C00L 1.508(2) . ?
C00I H00I 0.9300 . ?
C00I C00V 1.384(3) . ?
C00J H00J 0.9300 . ?
C00J C00U 1.381(3) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.382(3) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00W 1.513(3) . ?
C00N H00E 0.9700 . ?
C00N H00F 0.9700 . ?
C00N C00P 1.510(2) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.396(2) . ?
C00O C00S 1.385(3) . ?
C00Q C00T 1.451(3) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.388(3) . ?
C00S H00S 0.9300 . ?
C00T H00G 0.9600 . ?
C00T H00H 0.9600 . ?
C00T H00L 0.9600 . ?
C00U H00U 0.9300 . ?
C00U C00V 1.391(3) . ?
C00V H00V 0.9300 . ?
C00W H00M 0.9700 . ?
C00W H00N 0.9700 . ?
C00X H00P 0.9600 . ?
C00X H00Q 0.9600 . ?
C00X H00T 0.9600 . ?
C00Y H00W 0.9600 . ?
C00Y H00X 0.9600 . ?
C00Y H00Y 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
N008 Cu01 N009 154.94(7) . . ?
N008 Cu01 N00A 83.74(6) . . ?
N008 Cu01 N00D 103.58(6) . . ?
N009 Cu01 N00A 84.60(6) . . ?
N009 Cu01 N00D 97.57(6) . . ?
N00A Cu01 N00D 85.70(6) . . ?
N00E Cu01 N008 95.21(6) . . ?
N00E Cu01 N009 95.32(7) . . ?
N00E Cu01 N00A 177.05(7) . . ?
N00E Cu01 N00D 97.23(7) . . ?
O004 Cl02 O007 109.47(10) . . ?
O004 Cl02 O00C 108.61(11) . . ?
O007 Cl02 O00C 109.26(10) . . ?
O00F Cl02 O004 109.23(11) . . ?
O00F Cl02 O007 110.96(12) . . ?
O00F Cl02 O00C 109.28(12) . . ?
O005 Cl03 O006 108.88(9) . . ?
O00B Cl03 O005 109.30(11) . . ?
O00B Cl03 O006 108.74(11) . . ?
O00G Cl03 O005 110.05(12) . . ?
O00G Cl03 O006 109.14(12) . . ?
O00G Cl03 O00B 110.71(12) . . ?
C00H N008 Cu01 114.00(12) . . ?
C00H N008 C00J 119.02(16) . . ?
C00J N008 Cu01 126.93(13) . . ?
C00K N009 Cu01 126.70(13) . . ?
C00P N009 Cu01 114.15(12) . . ?
C00P N009 C00K 119.13(16) . . ?
C00L N00A Cu01 107.51(11) . . ?
C00L N00A C00M 108.93(14) . . ?
C00M N00A Cu01 106.35(11) . . ?
C00N N00A Cu01 109.26(11) . . ?
C00N N00A C00L 112.73(14) . . ?
C00N N00A C00M 111.77(14) . . ?
C00W N00D Cu01 100.23(11) . . ?
C00X N00D Cu01 113.66(13) . . ?
C00X N00D C00W 110.22(16) . . ?
C00Y N00D Cu01 112.97(13) . . ?
C00Y N00D C00W 110.49(16) . . ?
C00Y N00D C00X 109.00(17) . . ?
C00Q N00E Cu01 170.69(17) . . ?
N008 C00H C00I 121.91(17) . . ?
N008 C00H C00L 116.24(15) . . ?
C00I C00H C00L 121.77(16) . . ?
C00H C00I H00I 120.6 . . ?
C00V C00I C00H 118.73(17) . . ?
C00V C00I H00I 120.6 . . ?
N008 C00J H00J 119.0 . . ?
N008 C00J C00U 122.02(18) . . ?
C00U C00J H00J 119.0 . . ?
N009 C00K H00K 118.9 . . ?
N009 C00K C00R 122.21(18) . . ?
C00R C00K H00K 118.9 . . ?
N00A C00L C00H 110.14(14) . . ?
N00A C00L H00A 109.6 . . ?
N00A C00L H00B 109.6 . . ?
C00H C00L H00A 109.6 . . ?
C00H C00L H00B 109.6 . . ?
H00A C00L H00B 108.1 . . ?
N00A C00M H00C 109.4 . . ?
N00A C00M H00D 109.4 . . ?
N00A C00M C00W 111.23(15) . . ?
H00C C00M H00D 108.0 . . ?
C00W C00M H00C 109.4 . . ?
C00W C00M H00D 109.4 . . ?
N00A C00N H00E 109.1 . . ?
N00A C00N H00F 109.1 . . ?
N00A C00N C00P 112.43(14) . . ?
H00E C00N H00F 107.8 . . ?
C00P C00N H00E 109.1 . . ?
C00P C00N H00F 109.1 . . ?
C00P C00O H00O 120.4 . . ?
C00S C00O H00O 120.4 . . ?
C00S C00O C00P 119.12(18) . . ?
N009 C00P C00N 117.48(15) . . ?
N009 C00P C00O 121.50(17) . . ?
C00O C00P C00N 120.99(17) . . ?
N00E C00Q C00T 179.3(2) . . ?
C00K C00R H00R 120.6 . . ?
C00K C00R C00S 118.76(18) . . ?
C00S C00R H00R 120.6 . . ?
C00O C00S C00R 119.25(18) . . ?
C00O C00S H00S 120.4 . . ?
C00R C00S H00S 120.4 . . ?
C00Q C00T H00G 109.5 . . ?
C00Q C00T H00H 109.5 . . ?
C00Q C00T H00L 109.5 . . ?
H00G C00T H00H 109.5 . . ?
H00G C00T H00L 109.5 . . ?
H00H C00T H00L 109.5 . . ?
C00J C00U H00U 120.6 . . ?
C00J C00U C00V 118.89(18) . . ?
C00V C00U H00U 120.6 . . ?
C00I C00V C00U 119.42(17) . . ?
C00I C00V H00V 120.3 . . ?
C00U C00V H00V 120.3 . . ?
N00D C00W C00M 109.59(15) . . ?
N00D C00W H00M 109.8 . . ?
N00D C00W H00N 109.8 . . ?
C00M C00W H00M 109.8 . . ?
C00M C00W H00N 109.8 . . ?
H00M C00W H00N 108.2 . . ?
N00D C00X H00P 109.5 . . ?
N00D C00X H00Q 109.5 . . ?
N00D C00X H00T 109.5 . . ?
H00P C00X H00Q 109.5 . . ?
H00P C00X H00T 109.5 . . ?
H00Q C00X H00T 109.5 . . ?
N00D C00Y H00W 109.5 . . ?
N00D C00Y H00X 109.5 . . ?
N00D C00Y H00Y 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
H00W C00Y H00Y 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2262942'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H27 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C19 H27 Cl2 Cu N5 O8'
_chemical_formula_weight         587.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4909(12)
_cell_length_b                   9.9244(12)
_cell_length_c                   21.336(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.433(7)
_cell_angle_gamma                90
_cell_volume                     2400.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21314
_cell_measurement_temperature    115
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      4.54
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.910
_exptl_transmission_factor_min   0.891
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4356
_reflns_number_total             5484
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1001
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+60.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00L(H00C,H00D), C00P(H00H,H00J), C00U(H00P,H00Q), C00X(H00R,
 H00U)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00N(H00N), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C00O(H00E,H00F,H00G), C00R(H00K,H00L,H00O), C00Y(H00X,H00Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.20859(8) 0.70264(11) 0.64464(4) 0.0237(3) Uani 1 1 d . . . . .
Cl02 Cl 0.54247(16) 0.8577(2) 0.62109(9) 0.0277(4) Uani 1 1 d . . . . .
Cl03 Cl -0.01603(17) 0.8265(2) 0.39663(9) 0.0271(4) Uani 1 1 d . . . . .
O004 O 0.0938(5) 0.7546(7) 0.4142(3) 0.0359(14) Uani 1 1 d . . . . .
O005 O -0.1134(5) 0.7469(7) 0.4122(3) 0.0344(14) Uani 1 1 d . . . . .
O006 O 0.4888(5) 0.7913(7) 0.6690(3) 0.0369(15) Uani 1 1 d . . . . .
O007 O 0.5055(6) 0.9958(7) 0.6166(3) 0.0417(16) Uani 1 1 d . . . . .
O008 O -0.0101(6) 0.9515(7) 0.4307(3) 0.0388(15) Uani 1 1 d . . . . .
O009 O 0.6695(5) 0.8514(8) 0.6385(3) 0.0428(17) Uani 1 1 d . . . . .
O00A O -0.0347(5) 0.8479(7) 0.3291(3) 0.0358(15) Uani 1 1 d . . . . .
N00B N 0.2232(6) 0.8298(7) 0.5762(3) 0.0249(14) Uani 1 1 d . . . . .
N00C N 0.2481(5) 0.8418(7) 0.7148(3) 0.0246(14) Uani 1 1 d . . . . .
N00D N 0.2953(6) 0.5539(8) 0.6042(3) 0.0262(14) Uani 1 1 d . . . . .
N00E N 0.0197(6) 0.6828(7) 0.6217(3) 0.0238(14) Uani 1 1 d . . . . .
O00F O 0.5077(6) 0.7942(9) 0.5611(3) 0.050(2) Uani 1 1 d . . . . .
N00G N 0.2321(5) 0.5714(7) 0.7189(3) 0.0214(13) Uani 1 1 d . . . . .
C00H C 0.3560(7) 0.4737(9) 0.6486(4) 0.0255(16) Uani 1 1 d . . . . .
C00I C 0.2949(7) 0.8712(10) 0.8274(4) 0.0303(18) Uani 1 1 d . . . . .
H00I H 0.302865 0.834018 0.868953 0.036 Uiso 1 1 calc R . . . .
C00J C 0.2612(6) 0.7900(9) 0.7746(3) 0.0262(17) Uani 1 1 d . . . . .
C00K C 0.3527(7) 0.5197(9) 0.7153(4) 0.0263(17) Uani 1 1 d . . . . .
H00A H 0.371863 0.443500 0.745215 0.032 Uiso 1 1 calc R . . . .
H00B H 0.411712 0.591711 0.727307 0.032 Uiso 1 1 calc R . . . .
C00L C 0.0191(7) 0.4874(9) 0.6984(4) 0.0253(16) Uani 1 1 d . . . . .
H00C H -0.027933 0.405716 0.703648 0.030 Uiso 1 1 calc R . . . .
H00D H 0.000670 0.555268 0.729366 0.030 Uiso 1 1 calc R . . . .
C00M C 0.2934(7) 0.5254(9) 0.5424(4) 0.0301(18) Uani 1 1 d . . . . .
H00M H 0.249202 0.581442 0.511098 0.036 Uiso 1 1 calc R . . . .
C00N C 0.2692(8) 0.9716(9) 0.7079(4) 0.0317(18) Uani 1 1 d . . . . .
H00N H 0.260550 1.007801 0.666202 0.038 Uiso 1 1 calc R . . . .
C00O C -0.0377(7) 0.7757(9) 0.6603(4) 0.0280(17) Uani 1 1 d . . . . .
H00E H -0.012650 0.754885 0.705403 0.042 Uiso 1 1 calc GR . . . .
H00F H -0.123467 0.765899 0.649432 0.042 Uiso 1 1 calc GR . . . .
H00G H -0.015305 0.868416 0.651921 0.042 Uiso 1 1 calc GR . . . .
C00P C 0.1499(7) 0.4516(9) 0.7143(3) 0.0257(17) Uani 1 1 d . . . . .
H00H H 0.163721 0.402713 0.755333 0.031 Uiso 1 1 calc R . . . .
H00J H 0.169769 0.389634 0.681298 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.2428(7) 0.9086(10) 0.5392(4) 0.0319(19) Uani 1 1 d . . . . .
C00R C -0.0227(7) 0.7127(9) 0.5538(4) 0.0274(17) Uani 1 1 d . . . . .
H00K H -0.005153 0.806835 0.545040 0.041 Uiso 1 1 calc GR . . . .
H00L H -0.108054 0.697849 0.544154 0.041 Uiso 1 1 calc GR . . . .
H00O H 0.017104 0.653300 0.527363 0.041 Uiso 1 1 calc GR . . . .
C00S C 0.4148(7) 0.3600(9) 0.6329(4) 0.0314(18) Uani 1 1 d . . . . .
H00S H 0.454658 0.302237 0.664888 0.038 Uiso 1 1 calc R . . . .
C00T C 0.3164(7) 1.0043(11) 0.8194(4) 0.036(2) Uani 1 1 d . . . . .
H00T H 0.340192 1.060506 0.855286 0.043 Uiso 1 1 calc R . . . .
C00U C -0.0190(7) 0.5423(9) 0.6317(4) 0.0281(18) Uani 1 1 d . . . . .
H00P H 0.012556 0.482464 0.601369 0.034 Uiso 1 1 calc R . . . .
H00Q H -0.106163 0.538653 0.621564 0.034 Uiso 1 1 calc R . . . .
C00V C 0.3035(8) 1.0572(10) 0.7590(4) 0.0342(19) Uani 1 1 d . . . . .
H00V H 0.317711 1.150043 0.752531 0.041 Uiso 1 1 calc R . . . .
C00W C 0.3538(8) 0.4173(10) 0.5235(4) 0.036(2) Uani 1 1 d . . . . .
H00W H 0.354335 0.400971 0.479641 0.044 Uiso 1 1 calc R . . . .
C00X C 0.2304(7) 0.6473(10) 0.7792(4) 0.0303(19) Uani 1 1 d . . . . .
H00R H 0.150692 0.640573 0.790801 0.036 Uiso 1 1 calc R . . . .
H00U H 0.286773 0.604849 0.813607 0.036 Uiso 1 1 calc R . . . .
C00Y C 0.2671(8) 1.0074(10) 0.4936(4) 0.036(2) Uani 1 1 d . . . . .
H00X H 0.229703 0.979748 0.450966 0.054 Uiso 1 1 calc GR . . . .
H00Y H 0.352542 1.014571 0.495041 0.054 Uiso 1 1 calc GR . . . .
H H 0.235587 1.094956 0.503873 0.054 Uiso 1 1 calc GR . . . .
C00Z C 0.4137(8) 0.3331(11) 0.5691(5) 0.038(2) Uani 1 1 d . . . . .
H00Z H 0.454109 0.256507 0.556736 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N00B 1.958(7) . ?
Cu01 N00C 2.033(7) . ?
Cu01 N00D 2.049(7) . ?
Cu01 N00E 2.154(6) . ?
Cu01 N00G 2.035(6) . ?
Cl02 O006 1.437(6) . ?
Cl02 O007 1.434(7) . ?
Cl02 O009 1.447(6) . ?
Cl02 O00F 1.424(6) . ?
Cl03 O004 1.445(6) . ?
Cl03 O005 1.452(6) . ?
Cl03 O008 1.434(7) . ?
Cl03 O00A 1.437(6) . ?
N00B C00Q 1.158(11) . ?
N00C C00J 1.362(10) . ?
N00C C00N 1.323(11) . ?
N00D C00H 1.342(10) . ?
N00D C00M 1.344(10) . ?
N00E C00O 1.462(10) . ?
N00E C00R 1.481(9) . ?
N00E C00U 1.490(11) . ?
N00G C00K 1.491(9) . ?
N00G C00P 1.512(10) . ?
N00G C00X 1.493(9) . ?
C00H C00K 1.503(10) . ?
C00H C00S 1.383(12) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.388(11) . ?
C00I C00T 1.360(14) . ?
C00J C00X 1.466(13) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00L C00P 1.528(11) . ?
C00L C00U 1.520(10) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.374(12) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.387(12) . ?
C00O H00E 0.9800 . ?
C00O H00F 0.9800 . ?
C00O H00G 0.9800 . ?
C00P H00H 0.9900 . ?
C00P H00J 0.9900 . ?
C00Q C00Y 1.440(12) . ?
C00R H00K 0.9800 . ?
C00R H00L 0.9800 . ?
C00R H00O 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.386(12) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.376(13) . ?
C00U H00P 0.9900 . ?
C00U H00Q 0.9900 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.378(14) . ?
C00X H00R 0.9900 . ?
C00X H00U 0.9900 . ?
C00Y H00X 0.9800 . ?
C00Y H00Y 0.9800 . ?
C00Y H 0.9800 . ?
C00Z H00Z 0.9500 . ?

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
N00B Cu01 N00C 94.3(3) . . ?
N00B Cu01 N00D 92.4(3) . . ?
N00B Cu01 N00E 95.5(3) . . ?
N00B Cu01 N00G 167.6(3) . . ?
N00C Cu01 N00D 137.2(3) . . ?
N00C Cu01 N00E 108.9(2) . . ?
N00C Cu01 N00G 82.9(3) . . ?
N00D Cu01 N00E 112.3(3) . . ?
N00G Cu01 N00D 81.7(3) . . ?
N00G Cu01 N00E 96.8(2) . . ?
O006 Cl02 O009 109.2(4) . . ?
O007 Cl02 O006 109.2(4) . . ?
O007 Cl02 O009 109.5(4) . . ?
O00F Cl02 O006 110.3(4) . . ?
O00F Cl02 O007 109.1(5) . . ?
O00F Cl02 O009 109.6(4) . . ?
O004 Cl03 O005 110.2(4) . . ?
O008 Cl03 O004 109.2(4) . . ?
O008 Cl03 O005 109.2(4) . . ?
O008 Cl03 O00A 111.5(4) . . ?
O00A Cl03 O004 108.3(4) . . ?
O00A Cl03 O005 108.4(4) . . ?
C00Q N00B Cu01 173.1(7) . . ?
C00J N00C Cu01 114.2(6) . . ?
C00N N00C Cu01 127.1(6) . . ?
C00N N00C C00J 118.5(7) . . ?
C00H N00D Cu01 111.3(5) . . ?
C00H N00D C00M 119.3(7) . . ?
C00M N00D Cu01 129.3(6) . . ?
C00O N00E Cu01 110.2(5) . . ?
C00O N00E C00R 108.5(6) . . ?
C00O N00E C00U 109.7(6) . . ?
C00R N00E Cu01 111.2(5) . . ?
C00R N00E C00U 105.6(6) . . ?
C00U N00E Cu01 111.5(5) . . ?
C00K N00G Cu01 100.8(4) . . ?
C00K N00G C00P 107.6(6) . . ?
C00K N00G C00X 111.2(6) . . ?
C00P N00G Cu01 116.8(5) . . ?
C00X N00G Cu01 109.2(5) . . ?
C00X N00G C00P 110.9(6) . . ?
N00D C00H C00K 113.4(7) . . ?
N00D C00H C00S 122.1(7) . . ?
C00S C00H C00K 124.5(8) . . ?
C00J C00I H00I 120.2 . . ?
C00T C00I H00I 120.2 . . ?
C00T C00I C00J 119.6(8) . . ?
N00C C00J C00I 121.0(8) . . ?
N00C C00J C00X 115.9(7) . . ?
C00I C00J C00X 123.0(7) . . ?
N00G C00K C00H 108.8(6) . . ?
N00G C00K H00A 109.9 . . ?
N00G C00K H00B 109.9 . . ?
C00H C00K H00A 109.9 . . ?
C00H C00K H00B 109.9 . . ?
H00A C00K H00B 108.3 . . ?
H00C C00L H00D 107.6 . . ?
C00P C00L H00C 108.7 . . ?
C00P C00L H00D 108.7 . . ?
C00U C00L H00C 108.7 . . ?
C00U C00L H00D 108.7 . . ?
C00U C00L C00P 114.4(6) . . ?
N00D C00M H00M 119.2 . . ?
N00D C00M C00W 121.7(8) . . ?
C00W C00M H00M 119.2 . . ?
N00C C00N H00N 118.6 . . ?
N00C C00N C00V 122.9(8) . . ?
C00V C00N H00N 118.6 . . ?
N00E C00O H00E 109.5 . . ?
N00E C00O H00F 109.5 . . ?
N00E C00O H00G 109.5 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00G 109.5 . . ?
H00F C00O H00G 109.5 . . ?
N00G C00P C00L 114.4(7) . . ?
N00G C00P H00H 108.7 . . ?
N00G C00P H00J 108.7 . . ?
C00L C00P H00H 108.7 . . ?
C00L C00P H00J 108.7 . . ?
H00H C00P H00J 107.6 . . ?
N00B C00Q C00Y 179.6(10) . . ?
N00E C00R H00K 109.5 . . ?
N00E C00R H00L 109.5 . . ?
N00E C00R H00O 109.5 . . ?
H00K C00R H00L 109.5 . . ?
H00K C00R H00O 109.5 . . ?
H00L C00R H00O 109.5 . . ?
C00H C00S H00S 121.0 . . ?
C00H C00S C00Z 117.9(8) . . ?
C00Z C00S H00S 121.0 . . ?
C00I C00T H00T 120.2 . . ?
C00I C00T C00V 119.6(9) . . ?
C00V C00T H00T 120.2 . . ?
N00E C00U C00L 115.0(7) . . ?
N00E C00U H00P 108.5 . . ?
N00E C00U H00Q 108.5 . . ?
C00L C00U H00P 108.5 . . ?
C00L C00U H00Q 108.5 . . ?
H00P C00U H00Q 107.5 . . ?
C00N C00V H00V 120.8 . . ?
C00T C00V C00N 118.4(9) . . ?
C00T C00V H00V 120.8 . . ?
C00M C00W H00W 120.5 . . ?
C00M C00W C00Z 118.9(8) . . ?
C00Z C00W H00W 120.5 . . ?
N00G C00X H00R 109.0 . . ?
N00G C00X H00U 109.0 . . ?
C00J C00X N00G 113.1(7) . . ?
C00J C00X H00R 109.0 . . ?
C00J C00X H00U 109.0 . . ?
H00R C00X H00U 107.8 . . ?
C00Q C00Y H00X 109.5 . . ?
C00Q C00Y H00Y 109.5 . . ?
C00Q C00Y H 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
H00X C00Y H 109.5 . . ?
H00Y C00Y H 109.5 . . ?
C00S C00Z H00Z 120.0 . . ?
C00W C00Z C00S 120.0(9) . . ?
C00W C00Z H00Z 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_trans_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2262941'
loop_
_audit_author_name
_audit_author_address
'Hideki Sugimoto'
;Osaka University
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H51 Cu N11, 2(C24 H20 B)'
_chemical_formula_sum            'C71 H91 B2 Cu N11'
_chemical_formula_weight         1183.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9525(9)
_cell_length_b                   13.3361(11)
_cell_length_c                   20.9485(14)
_cell_angle_alpha                83.572(6)
_cell_angle_beta                 78.793(5)
_cell_angle_gamma                66.559(5)
_cell_volume                     3254.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32118
_cell_measurement_temperature    115
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      4.83
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.980
_exptl_transmission_factor_min   0.967
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32118
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      115
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11998
_reflns_number_total             14853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         14853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+1.1020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00T(H00C,H00D), C00Z(H00H,H00I), C012(H01A,H01B), C013(H01C,
 H01D), C01A(H01E,H01F)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00J), C00F(H00K), C00G(H00N), C00H(H00L), C00I(H00M), C00M(H00O),
 C00Q(H00Q), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01B(H01S), C01C(H01Z),
 C01D(H01), C01E(H01T), C01F(H01U), C01G(H0AA), C01H(H1AA), C01I(H2AA),
 C01J(H3AA), C01K(H4AA), C01M(H01V), C01Q(H5AA), C01R(H01W), C01S(H6AA),
 C01U(H01X), C01V(H01Y), C01W(H7AA), C01X(H8AA), C01Y(H9AA), C01Z(H0BA),
 C020(H020), C022(H022), C025(H025), C029(H029)
2.c Idealised Me refined as rotating group:
 C00Y(H00E,H00F,H00G), C01L(H01G,H01H,H01I), C01N(H01J,H01K,H01L), C01O(H01M,
 H01N,H01O), C01T(H01P,H01Q,H01R), C021(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C024(H02G,H02H,H02I), C026(H02J,H02K,H02L), C027(H02M,H02N,H02O), C028(H02P,
 H02Q,H02R), C02A(H02S,H02T,H02U), C02D(H02V,H02W,H02X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.26597(2) 0.84531(2) 0.75608(2) 0.01863(6) Uani 1 1 d . . . . .
N002 N 0.22832(12) 0.87625(11) 0.66436(7) 0.0196(3) Uani 1 1 d . . . . .
N003 N 0.19131(12) 1.01191(11) 0.76202(6) 0.0194(3) Uani 1 1 d . . . . .
N004 N 0.56837(12) 0.71749(11) 0.72920(7) 0.0208(3) Uani 1 1 d . . . . .
N005 N 0.14745(11) 0.84613(11) 0.83734(7) 0.0209(3) Uani 1 1 d . . . . .
N006 N 0.41139(11) 0.86550(11) 0.77373(7) 0.0195(3) Uani 1 1 d . . . . .
N007 N 0.27567(12) 0.82386(12) 0.55545(7) 0.0235(3) Uani 1 1 d . . . . .
N008 N 0.23293(12) 0.68931(12) 0.89817(7) 0.0261(3) Uani 1 1 d . . . . .
N009 N 0.58629(12) 0.80108(12) 0.81485(7) 0.0242(3) Uani 1 1 d . . . . .
N00A N 0.19579(12) 0.73030(12) 0.63587(7) 0.0256(3) Uani 1 1 d . . . . .
N00B N 0.33450(12) 0.68234(11) 0.75170(7) 0.0240(3) Uani 1 1 d . . . . .
N00C N 0.03650(13) 0.75861(13) 0.90500(7) 0.0293(3) Uani 1 1 d . . . . .
C00D C 0.84512(13) 0.60470(13) 0.38052(8) 0.0197(3) Uani 1 1 d . . . . .
C00E C 0.61803(14) 0.57725(13) 0.51086(8) 0.0196(3) Uani 1 1 d . . . . .
H00J H 0.561386 0.617235 0.484701 0.023 Uiso 1 1 calc R . . . .
C00F C 0.93801(14) 0.50692(14) 0.38984(8) 0.0223(3) Uani 1 1 d . . . . .
H00K H 0.943737 0.476361 0.432830 0.027 Uiso 1 1 calc R . . . .
C00G C 0.60107(15) 0.42088(13) 0.91307(8) 0.0231(3) Uani 1 1 d . . . . .
H00N H 0.523455 0.429052 0.923137 0.028 Uiso 1 1 calc R . . . .
C00H C 0.79800(14) 0.53501(14) 0.54201(8) 0.0226(3) Uani 1 1 d . . . . .
H00L H 0.867519 0.545433 0.537458 0.027 Uiso 1 1 calc R . . . .
C00I C 0.77748(15) 0.46196(14) 0.59003(8) 0.0243(4) Uani 1 1 d . . . . .
H00M H 0.832653 0.423168 0.617278 0.029 Uiso 1 1 calc R . . . .
C00J C 0.72547(14) 0.16447(13) 0.80391(8) 0.0220(3) Uani 1 1 d . . . . .
C00K C 0.23394(13) 0.81221(13) 0.61921(8) 0.0205(3) Uani 1 1 d . . . . .
C00L C 0.72047(13) 0.59465(13) 0.49955(8) 0.0185(3) Uani 1 1 d . . . . .
C00M C 0.62905(16) 0.50692(14) 0.92508(8) 0.0276(4) Uani 1 1 d . . . . .
H00O H 0.571054 0.571555 0.943469 0.033 Uiso 1 1 calc R . . . .
C00N C 0.81505(14) 0.74257(13) 0.47165(8) 0.0197(3) Uani 1 1 d . . . . .
C00O C 0.63811(13) 0.76292(13) 0.41354(8) 0.0204(3) Uani 1 1 d . . . . .
C00P C 0.51776(14) 0.79725(13) 0.77367(8) 0.0194(3) Uani 1 1 d . . . . .
C00Q C 0.75555(15) 0.05431(14) 0.79141(8) 0.0248(4) Uani 1 1 d . . . . .
H00Q H 0.736462 0.008224 0.825482 0.030 Uiso 1 1 calc R . . . .
C00R C 0.51744(15) 0.24771(13) 0.87803(8) 0.0215(3) Uani 1 1 d . . . . .
C00S C 0.28235(14) 1.05310(13) 0.76332(8) 0.0227(3) Uani 1 1 d . . . . .
H00A H 0.248035 1.125064 0.783737 0.027 Uiso 1 1 calc R . . . .
H00B H 0.318521 1.063088 0.718197 0.027 Uiso 1 1 calc R . . . .
C00T C 0.10485(14) 1.03763(13) 0.82262(8) 0.0238(4) Uani 1 1 d . . . . .
H00C H 0.044626 1.111024 0.817436 0.029 Uiso 1 1 calc R . . . .
H00D H 0.141676 1.038589 0.859649 0.029 Uiso 1 1 calc R . . . .
C00U C 0.68266(14) 0.32263(13) 0.88674(8) 0.0214(3) Uani 1 1 d . . . . .
C00V C 0.13773(14) 0.76787(14) 0.87862(8) 0.0230(3) Uani 1 1 d . . . . .
C00W C 0.64194(15) 0.04837(14) 0.95308(8) 0.0249(4) Uani 1 1 d . . . . .
H00W H 0.577736 0.056963 0.934218 0.030 Uiso 1 1 calc R . . . .
C00X C 0.59643(14) 0.50383(14) 0.55883(8) 0.0230(3) Uani 1 1 d . . . . .
H00X H 0.526540 0.493821 0.564442 0.028 Uiso 1 1 calc R . . . .
C00Y C 0.53868(15) 0.73526(14) 0.66420(8) 0.0246(4) Uani 1 1 d . . . . .
H00E H 0.483893 0.702282 0.662461 0.037 Uiso 1 1 calc GR . . . .
H00F H 0.607618 0.701500 0.632376 0.037 Uiso 1 1 calc GR . . . .
H00G H 0.504544 0.813973 0.653985 0.037 Uiso 1 1 calc GR . . . .
C00Z C 0.37220(14) 0.97347(13) 0.80129(9) 0.0236(3) Uani 1 1 d . . . . .
H00H H 0.436863 0.996798 0.797458 0.028 Uiso 1 1 calc R . . . .
H00I H 0.339340 0.970744 0.847939 0.028 Uiso 1 1 calc R . . . .
C010 C 0.79207(15) 0.10234(14) 0.96218(8) 0.0242(4) Uani 1 1 d . . . . .
H010 H 0.832864 0.148876 0.949998 0.029 Uiso 1 1 calc R . . . .
C011 C 0.91722(14) 0.75215(14) 0.44157(8) 0.0222(3) Uani 1 1 d . . . . .
H011 H 0.954181 0.718219 0.401279 0.027 Uiso 1 1 calc R . . . .
C012 C 0.05207(14) 0.95331(14) 0.83673(8) 0.0247(4) Uani 1 1 d . . . . .
H01A H 0.001077 0.965369 0.879425 0.030 Uiso 1 1 calc R . . . .
H01B H 0.007042 0.957557 0.802635 0.030 Uiso 1 1 calc R . . . .
C013 C 0.21021(16) 0.99085(13) 0.64574(8) 0.0240(4) Uani 1 1 d . . . . .
H01C H 0.172155 1.014590 0.606882 0.029 Uiso 1 1 calc R . . . .
H01D H 0.283971 0.999945 0.635668 0.029 Uiso 1 1 calc R . . . .
C014 C 0.81272(16) 0.18334(15) 0.69087(9) 0.0307(4) Uani 1 1 d . . . . .
H014 H 0.832182 0.228788 0.656502 0.037 Uiso 1 1 calc R . . . .
C015 C 0.59251(14) 0.87577(14) 0.42127(9) 0.0243(4) Uani 1 1 d . . . . .
H015 H 0.627837 0.905307 0.445576 0.029 Uiso 1 1 calc R . . . .
C016 C 0.69730(14) 0.12058(13) 0.93254(8) 0.0206(3) Uani 1 1 d . . . . .
C017 C 0.91622(16) 0.85939(15) 0.52717(9) 0.0303(4) Uani 1 1 d . . . . .
H017 H 0.950151 0.898021 0.545789 0.036 Uiso 1 1 calc R . . . .
C018 C 0.77025(16) -0.05031(14) 1.02798(8) 0.0277(4) Uani 1 1 d . . . . .
H018 H 0.794331 -0.107075 1.060088 0.033 Uiso 1 1 calc R . . . .
C019 C 0.67653(15) 0.44523(14) 0.59847(8) 0.0246(4) Uani 1 1 d . . . . .
H019 H 0.662501 0.394360 0.630941 0.029 Uiso 1 1 calc R . . . .
C01A C 0.13543(15) 1.05719(13) 0.70353(8) 0.0230(3) Uani 1 1 d . . . . .
H01E H 0.125385 1.134819 0.695243 0.028 Uiso 1 1 calc R . . . .
H01F H 0.059315 1.053166 0.710789 0.028 Uiso 1 1 calc R . . . .
C01B C 0.96700(15) 0.80955(16) 0.46838(9) 0.0285(4) Uani 1 1 d . . . . .
H01S H 1.036206 0.814410 0.446099 0.034 Uiso 1 1 calc R . . . .
C01C C 0.43893(15) 0.28083(13) 0.93554(9) 0.0251(4) Uani 1 1 d . . . . .
H01Z H 0.466353 0.286882 0.973238 0.030 Uiso 1 1 calc R . . . .
C01D C 0.74110(17) 0.49857(15) 0.91031(9) 0.0302(4) Uani 1 1 d . . . . .
H01 H 0.760440 0.557019 0.918558 0.036 Uiso 1 1 calc R . . . .
C01E C 0.57862(14) 0.72579(15) 0.37808(8) 0.0248(4) Uani 1 1 d . . . . .
H01T H 0.605609 0.649672 0.371437 0.030 Uiso 1 1 calc R . . . .
C01F C 1.02204(14) 0.45271(15) 0.33905(9) 0.0271(4) Uani 1 1 d . . . . .
H01U H 1.083873 0.387271 0.347872 0.033 Uiso 1 1 calc R . . . .
C01G C 0.67679(16) -0.03542(14) 0.99988(9) 0.0272(4) Uani 1 1 d . . . . .
H0AA H 0.636412 -0.082254 1.012473 0.033 Uiso 1 1 calc R . . . .
C01H C 0.81192(15) 0.00960(15) 0.73150(9) 0.0273(4) Uani 1 1 d . . . . .
H1AA H 0.830037 -0.065388 0.725302 0.033 Uiso 1 1 calc R . . . .
C01I C 0.82834(16) 0.01833(15) 1.00885(8) 0.0287(4) Uani 1 1 d . . . . .
H2AA H 0.893157 0.008231 1.027551 0.034 Uiso 1 1 calc R . . . .
C01J C 0.84174(15) 0.07390(15) 0.68090(8) 0.0282(4) Uani 1 1 d . . . . .
H3AA H 0.881433 0.043566 0.640016 0.034 Uiso 1 1 calc R . . . .
C01K C 0.75507(16) 0.22713(14) 0.75110(8) 0.0274(4) Uani 1 1 d . . . . .
H4AA H 0.735077 0.302733 0.756467 0.033 Uiso 1 1 calc R . . . .
C01L C 0.64666(15) 0.60743(14) 0.74488(9) 0.0265(4) Uani 1 1 d . . . . .
H01G H 0.723009 0.594724 0.720284 0.040 Uiso 1 1 calc GR . . . .
H01H H 0.619924 0.553763 0.733256 0.040 Uiso 1 1 calc GR . . . .
H01I H 0.649626 0.599867 0.791634 0.040 Uiso 1 1 calc GR . . . .
C01M C 0.81526(16) 0.85184(16) 0.55820(10) 0.0331(4) Uani 1 1 d . . . . .
H01V H 0.779077 0.885690 0.598592 0.040 Uiso 1 1 calc R . . . .
C01N C 0.36564(15) 0.86576(15) 0.53407(8) 0.0259(4) Uani 1 1 d . . . . .
H01J H 0.332374 0.941488 0.517433 0.039 Uiso 1 1 calc GR . . . .
H01K H 0.421829 0.820662 0.499497 0.039 Uiso 1 1 calc GR . . . .
H01L H 0.403134 0.863270 0.570933 0.039 Uiso 1 1 calc GR . . . .
C01O C 0.33065(15) 0.71309(16) 0.90453(9) 0.0297(4) Uani 1 1 d . . . . .
H01M H 0.393816 0.678940 0.869494 0.045 Uiso 1 1 calc GR . . . .
H01N H 0.354243 0.683930 0.946753 0.045 Uiso 1 1 calc GR . . . .
H01O H 0.309761 0.792418 0.901628 0.045 Uiso 1 1 calc GR . . . .
C01P C 0.37415(16) 0.59026(14) 0.74665(9) 0.0278(4) Uani 1 1 d . . . . .
C01Q C 0.47022(16) 0.23859(14) 0.82533(9) 0.0269(4) Uani 1 1 d . . . . .
H5AA H 0.519492 0.214046 0.785376 0.032 Uiso 1 1 calc R . . . .
C01R C 0.76626(16) 0.79524(15) 0.53088(9) 0.0287(4) Uani 1 1 d . . . . .
H01W H 0.696412 0.791932 0.553268 0.034 Uiso 1 1 calc R . . . .
C01S C 0.27900(16) 0.29770(15) 0.88617(11) 0.0340(4) Uani 1 1 d . . . . .
H6AA H 0.199719 0.315257 0.888673 0.041 Uiso 1 1 calc R . . . .
C01T C 0.54440(16) 0.83208(16) 0.88224(9) 0.0294(4) Uani 1 1 d . . . . .
H01P H 0.543020 0.904987 0.886726 0.044 Uiso 1 1 calc GR . . . .
H01Q H 0.594841 0.779042 0.910267 0.044 Uiso 1 1 calc GR . . . .
H01R H 0.467098 0.833125 0.895158 0.044 Uiso 1 1 calc GR . . . .
C01U C 0.48258(15) 0.79554(16) 0.35254(8) 0.0301(4) Uani 1 1 d . . . . .
H01X H 0.444500 0.766562 0.329847 0.036 Uiso 1 1 calc R . . . .
C01V C 0.84231(15) 0.64350(15) 0.31577(9) 0.0286(4) Uani 1 1 d . . . . .
H01Y H 0.781354 0.709343 0.306451 0.034 Uiso 1 1 calc R . . . .
C01W C 0.79523(15) 0.31886(15) 0.87183(9) 0.0275(4) Uani 1 1 d . . . . .
H7AA H 0.853802 0.254935 0.852986 0.033 Uiso 1 1 calc R . . . .
C01X C 0.32271(16) 0.30529(14) 0.94017(10) 0.0306(4) Uani 1 1 d . . . . .
H8AA H 0.273188 0.327240 0.980382 0.037 Uiso 1 1 calc R . . . .
C01Y C 0.82465(17) 0.40379(16) 0.88332(9) 0.0303(4) Uani 1 1 d . . . . .
H9AA H 0.901801 0.397010 0.872717 0.036 Uiso 1 1 calc R . . . .
C01Z C 0.35341(17) 0.26412(15) 0.82900(10) 0.0327(4) Uani 1 1 d . . . . .
H0BA H 0.325245 0.258168 0.791564 0.039 Uiso 1 1 calc R . . . .
C020 C 1.01565(16) 0.49389(17) 0.27594(10) 0.0354(4) Uani 1 1 d . . . . .
H020 H 1.072398 0.457180 0.240923 0.042 Uiso 1 1 calc R . . . .
C021 C 0.24884(17) 0.57455(15) 0.90719(10) 0.0331(4) Uani 1 1 d . . . . .
H02A H 0.246668 0.553048 0.953570 0.050 Uiso 1 1 calc GR . . . .
H02B H 0.322801 0.529598 0.882750 0.050 Uiso 1 1 calc GR . . . .
H02C H 0.187768 0.563769 0.891322 0.050 Uiso 1 1 calc GR . . . .
C022 C 0.49696(15) 0.94720(15) 0.39473(10) 0.0319(4) Uani 1 1 d . . . . .
H022 H 0.469687 1.023585 0.400610 0.038 Uiso 1 1 calc R . . . .
C023 C 0.10212(16) 0.74050(16) 0.68910(10) 0.0331(4) Uani 1 1 d . . . . .
H02D H 0.131032 0.690516 0.725370 0.050 Uiso 1 1 calc GR . . . .
H02E H 0.044867 0.722016 0.674224 0.050 Uiso 1 1 calc GR . . . .
H02F H 0.067283 0.815858 0.703624 0.050 Uiso 1 1 calc GR . . . .
C024 C 0.70820(15) 0.77493(17) 0.79374(10) 0.0334(4) Uani 1 1 d . . . . .
H02G H 0.751897 0.704414 0.813726 0.050 Uiso 1 1 calc GR . . . .
H02H H 0.728205 0.832103 0.807127 0.050 Uiso 1 1 calc GR . . . .
H02I H 0.726257 0.770733 0.746221 0.050 Uiso 1 1 calc GR . . . .
C025 C 0.44211(15) 0.90711(16) 0.36002(9) 0.0326(4) Uani 1 1 d . . . . .
H025 H 0.377665 0.955392 0.341588 0.039 Uiso 1 1 calc R . . . .
C026 C 0.24716(17) 0.62671(16) 0.60286(11) 0.0365(5) Uani 1 1 d . . . . .
H02J H 0.195059 0.623063 0.575787 0.055 Uiso 1 1 calc GR . . . .
H02K H 0.261540 0.565914 0.635336 0.055 Uiso 1 1 calc GR . . . .
H02L H 0.319340 0.621628 0.575312 0.055 Uiso 1 1 calc GR . . . .
C027 C 0.22772(18) 0.80533(18) 0.50263(9) 0.0362(5) Uani 1 1 d . . . . .
H02M H 0.284631 0.743336 0.477762 0.054 Uiso 1 1 calc GR . . . .
H02N H 0.206210 0.870963 0.473847 0.054 Uiso 1 1 calc GR . . . .
H02O H 0.160067 0.789208 0.520730 0.054 Uiso 1 1 calc GR . . . .
C028 C -0.05816(16) 0.79059(18) 0.86943(10) 0.0373(5) Uani 1 1 d . . . . .
H02P H -0.121326 0.854663 0.889065 0.056 Uiso 1 1 calc GR . . . .
H02Q H -0.083486 0.730026 0.871295 0.056 Uiso 1 1 calc GR . . . .
H02R H -0.033540 0.808678 0.823914 0.056 Uiso 1 1 calc GR . . . .
C029 C 0.92509(17) 0.58962(18) 0.26454(9) 0.0385(5) Uani 1 1 d . . . . .
H029 H 0.919425 0.618827 0.221278 0.046 Uiso 1 1 calc R . . . .
C02A C 0.01782(18) 0.71206(18) 0.97047(10) 0.0406(5) Uani 1 1 d . . . . .
H02S H 0.023163 0.637211 0.967776 0.061 Uiso 1 1 calc GR . . . .
H02T H -0.058110 0.756598 0.993003 0.061 Uiso 1 1 calc GR . . . .
H02U H 0.075853 0.711058 0.994657 0.061 Uiso 1 1 calc GR . . . .
B02B B 0.75318(15) 0.67608(14) 0.44137(9) 0.0187(4) Uani 1 1 d . . . . .
B02C B 0.65509(16) 0.21607(15) 0.87523(9) 0.0204(4) Uani 1 1 d . . . . .
C02D C 0.4265(2) 0.47191(16) 0.73931(12) 0.0483(6) Uani 1 1 d . . . . .
H02V H 0.474066 0.455724 0.696297 0.072 Uiso 1 1 calc GR . . . .
H02W H 0.366607 0.443033 0.743581 0.072 Uiso 1 1 calc GR . . . .
H02X H 0.473801 0.437637 0.773140 0.072 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N002 2.0314(13) . ?
Cu01 N003 2.0477(13) . ?
Cu01 N005 2.0566(14) . ?
Cu01 N006 2.1103(14) . ?
Cu01 N00B 1.9995(14) . ?
N002 C00K 1.317(2) . ?
N002 C013 1.470(2) . ?
N003 C00S 1.491(2) . ?
N003 C00T 1.491(2) . ?
N003 C01A 1.490(2) . ?
N004 C00P 1.363(2) . ?
N004 C00Y 1.455(2) . ?
N004 C01L 1.459(2) . ?
N005 C00V 1.309(2) . ?
N005 C012 1.472(2) . ?
N006 C00P 1.315(2) . ?
N006 C00Z 1.468(2) . ?
N007 C00K 1.356(2) . ?
N007 C01N 1.459(2) . ?
N007 C027 1.457(2) . ?
N008 C00V 1.363(2) . ?
N008 C01O 1.454(2) . ?
N008 C021 1.456(2) . ?
N009 C00P 1.370(2) . ?
N009 C01T 1.454(2) . ?
N009 C024 1.461(2) . ?
N00A C00K 1.355(2) . ?
N00A C023 1.453(2) . ?
N00A C026 1.460(2) . ?
N00B C01P 1.135(2) . ?
N00C C00V 1.368(2) . ?
N00C C028 1.452(2) . ?
N00C C02A 1.458(2) . ?
C00D C00F 1.404(2) . ?
C00D C01V 1.398(2) . ?
C00D B02B 1.652(2) . ?
C00E H00J 0.9500 . ?
C00E C00L 1.407(2) . ?
C00E C00X 1.391(2) . ?
C00F H00K 0.9500 . ?
C00F C01F 1.391(2) . ?
C00G H00N 0.9500 . ?
C00G C00M 1.394(2) . ?
C00G C00U 1.404(2) . ?
C00H H00L 0.9500 . ?
C00H C00I 1.384(2) . ?
C00H C00L 1.409(2) . ?
C00I H00M 0.9500 . ?
C00I C019 1.387(3) . ?
C00J C00Q 1.404(2) . ?
C00J C01K 1.397(2) . ?
C00J B02C 1.655(2) . ?
C00L B02B 1.647(2) . ?
C00M H00O 0.9500 . ?
C00M C01D 1.385(3) . ?
C00N C011 1.399(2) . ?
C00N C01R 1.403(2) . ?
C00N B02B 1.649(2) . ?
C00O C015 1.397(2) . ?
C00O C01E 1.414(2) . ?
C00O B02B 1.648(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C01H 1.389(2) . ?
C00R C01C 1.402(2) . ?
C00R C01Q 1.400(2) . ?
C00R B02C 1.651(3) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C00Z 1.517(2) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00T C012 1.509(3) . ?
C00U C01W 1.412(2) . ?
C00U B02C 1.649(2) . ?
C00W H00W 0.9500 . ?
C00W C016 1.401(2) . ?
C00W C01G 1.393(2) . ?
C00X H00X 0.9500 . ?
C00X C019 1.386(2) . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Y H00G 0.9800 . ?
C00Z H00H 0.9900 . ?
C00Z H00I 0.9900 . ?
C010 H010 0.9500 . ?
C010 C016 1.406(2) . ?
C010 C01I 1.395(2) . ?
C011 H011 0.9500 . ?
C011 C01B 1.395(2) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C013 C01A 1.513(2) . ?
C014 H014 0.9500 . ?
C014 C01J 1.384(3) . ?
C014 C01K 1.394(2) . ?
C015 H015 0.9500 . ?
C015 C022 1.400(2) . ?
C016 B02C 1.650(2) . ?
C017 H017 0.9500 . ?
C017 C01B 1.383(3) . ?
C017 C01M 1.379(3) . ?
C018 H018 0.9500 . ?
C018 C01G 1.382(3) . ?
C018 C01I 1.383(3) . ?
C019 H019 0.9500 . ?
C01A H01E 0.9900 . ?
C01A H01F 0.9900 . ?
C01B H01S 0.9500 . ?
C01C H01Z 0.9500 . ?
C01C C01X 1.393(3) . ?
C01D H01 0.9500 . ?
C01D C01Y 1.386(3) . ?
C01E H01T 0.9500 . ?
C01E C01U 1.388(2) . ?
C01F H01U 0.9500 . ?
C01F C020 1.379(3) . ?
C01G H0AA 0.9500 . ?
C01H H1AA 0.9500 . ?
C01H C01J 1.382(3) . ?
C01I H2AA 0.9500 . ?
C01J H3AA 0.9500 . ?
C01K H4AA 0.9500 . ?
C01L H01G 0.9800 . ?
C01L H01H 0.9800 . ?
C01L H01I 0.9800 . ?
C01M H01V 0.9500 . ?
C01M C01R 1.385(3) . ?
C01N H01J 0.9800 . ?
C01N H01K 0.9800 . ?
C01N H01L 0.9800 . ?
C01O H01M 0.9800 . ?
C01O H01N 0.9800 . ?
C01O H01O 0.9800 . ?
C01P C02D 1.462(3) . ?
C01Q H5AA 0.9500 . ?
C01Q C01Z 1.401(3) . ?
C01R H01W 0.9500 . ?
C01S H6AA 0.9500 . ?
C01S C01X 1.390(3) . ?
C01S C01Z 1.375(3) . ?
C01T H01P 0.9800 . ?
C01T H01Q 0.9800 . ?
C01T H01R 0.9800 . ?
C01U H01X 0.9500 . ?
C01U C025 1.383(3) . ?
C01V H01Y 0.9500 . ?
C01V C029 1.389(3) . ?
C01W H7AA 0.9500 . ?
C01W C01Y 1.388(3) . ?
C01X H8AA 0.9500 . ?
C01Y H9AA 0.9500 . ?
C01Z H0BA 0.9500 . ?
C020 H020 0.9500 . ?
C020 C029 1.383(3) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C022 H022 0.9500 . ?
C022 C025 1.382(3) . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
C025 H025 0.9500 . ?
C026 H02J 0.9800 . ?
C026 H02K 0.9800 . ?
C026 H02L 0.9800 . ?
C027 H02M 0.9800 . ?
C027 H02N 0.9800 . ?
C027 H02O 0.9800 . ?
C028 H02P 0.9800 . ?
C028 H02Q 0.9800 . ?
C028 H02R 0.9800 . ?
C029 H029 0.9500 . ?
C02A H02S 0.9800 . ?
C02A H02T 0.9800 . ?
C02A H02U 0.9800 . ?
C02D H02V 0.9800 . ?
C02D H02W 0.9800 . ?
C02D H02X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Cu01 N003 83.97(5) . . ?
N002 Cu01 N005 123.13(6) . . ?
N002 Cu01 N006 118.42(6) . . ?
N003 Cu01 N005 84.19(5) . . ?
N003 Cu01 N006 83.95(5) . . ?
N005 Cu01 N006 115.24(5) . . ?
N00B Cu01 N002 96.30(6) . . ?
N00B Cu01 N003 178.28(6) . . ?
N00B Cu01 N005 94.25(6) . . ?
N00B Cu01 N006 97.40(6) . . ?
C00K N002 Cu01 132.57(11) . . ?
C00K N002 C013 118.27(14) . . ?
C013 N002 Cu01 108.29(10) . . ?
C00S N003 Cu01 108.17(10) . . ?
C00T N003 Cu01 107.86(10) . . ?
C00T N003 C00S 111.56(13) . . ?
C01A N003 Cu01 107.82(9) . . ?
C01A N003 C00S 110.77(13) . . ?
C01A N003 C00T 110.52(13) . . ?
C00P N004 C00Y 121.03(13) . . ?
C00P N004 C01L 122.90(14) . . ?
C00Y N004 C01L 115.85(13) . . ?
C00V N005 Cu01 131.77(11) . . ?
C00V N005 C012 120.35(14) . . ?
C012 N005 Cu01 106.90(10) . . ?
C00P N006 Cu01 132.54(11) . . ?
C00P N006 C00Z 119.21(13) . . ?
C00Z N006 Cu01 107.31(10) . . ?
C00K N007 C01N 122.58(14) . . ?
C00K N007 C027 122.96(15) . . ?
C027 N007 C01N 114.23(15) . . ?
C00V N008 C01O 121.73(15) . . ?
C00V N008 C021 122.54(16) . . ?
C01O N008 C021 115.40(14) . . ?
C00P N009 C01T 123.27(14) . . ?
C00P N009 C024 122.08(15) . . ?
C01T N009 C024 114.65(14) . . ?
C00K N00A C023 121.20(14) . . ?
C00K N00A C026 122.51(15) . . ?
C023 N00A C026 116.27(15) . . ?
C01P N00B Cu01 177.34(15) . . ?
C00V N00C C028 122.79(15) . . ?
C00V N00C C02A 121.92(16) . . ?
C028 N00C C02A 115.26(16) . . ?
C00F C00D B02B 123.03(14) . . ?
C01V C00D C00F 114.87(15) . . ?
C01V C00D B02B 121.81(14) . . ?
C00L C00E H00J 118.7 . . ?
C00X C00E H00J 118.7 . . ?
C00X C00E C00L 122.61(15) . . ?
C00D C00F H00K 118.5 . . ?
C01F C00F C00D 123.07(16) . . ?
C01F C00F H00K 118.5 . . ?
C00M C00G H00N 118.6 . . ?
C00M C00G C00U 122.82(17) . . ?
C00U C00G H00N 118.6 . . ?
C00I C00H H00L 118.5 . . ?
C00I C00H C00L 122.99(16) . . ?
C00L C00H H00L 118.5 . . ?
C00H C00I H00M 119.9 . . ?
C00H C00I C019 120.15(16) . . ?
C019 C00I H00M 119.9 . . ?
C00Q C00J B02C 121.82(15) . . ?
C01K C00J C00Q 115.00(15) . . ?
C01K C00J B02C 123.13(15) . . ?
N002 C00K N007 123.43(15) . . ?
N002 C00K N00A 119.59(15) . . ?
N00A C00K N007 116.98(15) . . ?
C00E C00L C00H 114.97(15) . . ?
C00E C00L B02B 124.74(14) . . ?
C00H C00L B02B 120.29(14) . . ?
C00G C00M H00O 119.9 . . ?
C01D C00M C00G 120.27(17) . . ?
C01D C00M H00O 119.9 . . ?
C011 C00N C01R 114.88(15) . . ?
C011 C00N B02B 124.09(14) . . ?
C01R C00N B02B 121.03(15) . . ?
C015 C00O C01E 114.81(15) . . ?
C015 C00O B02B 124.61(15) . . ?
C01E C00O B02B 120.57(14) . . ?
N004 C00P N009 115.25(14) . . ?
N006 C00P N004 120.05(14) . . ?
N006 C00P N009 124.67(15) . . ?
C00J C00Q H00Q 118.5 . . ?
C01H C00Q C00J 123.01(16) . . ?
C01H C00Q H00Q 118.5 . . ?
C01C C00R B02C 121.71(15) . . ?
C01Q C00R C01C 114.56(16) . . ?
C01Q C00R B02C 123.65(15) . . ?
N003 C00S H00A 109.5 . . ?
N003 C00S H00B 109.5 . . ?
N003 C00S C00Z 110.73(13) . . ?
H00A C00S H00B 108.1 . . ?
C00Z C00S H00A 109.5 . . ?
C00Z C00S H00B 109.5 . . ?
N003 C00T H00C 109.6 . . ?
N003 C00T H00D 109.6 . . ?
N003 C00T C012 110.31(13) . . ?
H00C C00T H00D 108.1 . . ?
C012 C00T H00C 109.6 . . ?
C012 C00T H00D 109.6 . . ?
C00G C00U C01W 114.63(16) . . ?
C00G C00U B02C 124.70(15) . . ?
C01W C00U B02C 120.64(15) . . ?
N005 C00V N008 119.59(16) . . ?
N005 C00V N00C 124.41(15) . . ?
N008 C00V N00C 116.00(15) . . ?
C016 C00W H00W 118.5 . . ?
C01G C00W H00W 118.5 . . ?
C01G C00W C016 122.97(17) . . ?
C00E C00X H00X 119.9 . . ?
C019 C00X C00E 120.24(16) . . ?
C019 C00X H00X 119.9 . . ?
N004 C00Y H00E 109.5 . . ?
N004 C00Y H00F 109.5 . . ?
N004 C00Y H00G 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
H00E C00Y H00G 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
N006 C00Z C00S 107.44(13) . . ?
N006 C00Z H00H 110.2 . . ?
N006 C00Z H00I 110.2 . . ?
C00S C00Z H00H 110.2 . . ?
C00S C00Z H00I 110.2 . . ?
H00H C00Z H00I 108.5 . . ?
C016 C010 H010 118.8 . . ?
C01I C010 H010 118.8 . . ?
C01I C010 C016 122.34(17) . . ?
C00N C011 H011 118.7 . . ?
C01B C011 C00N 122.63(16) . . ?
C01B C011 H011 118.7 . . ?
N005 C012 C00T 106.28(14) . . ?
N005 C012 H01A 110.5 . . ?
N005 C012 H01B 110.5 . . ?
C00T C012 H01A 110.5 . . ?
C00T C012 H01B 110.5 . . ?
H01A C012 H01B 108.7 . . ?
N002 C013 H01C 110.5 . . ?
N002 C013 H01D 110.5 . . ?
N002 C013 C01A 106.26(13) . . ?
H01C C013 H01D 108.7 . . ?
C01A C013 H01C 110.5 . . ?
C01A C013 H01D 110.5 . . ?
C01J C014 H014 119.9 . . ?
C01J C014 C01K 120.29(17) . . ?
C01K C014 H014 119.9 . . ?
C00O C015 H015 118.6 . . ?
C00O C015 C022 122.77(17) . . ?
C022 C015 H015 118.6 . . ?
C00W C016 C010 115.31(15) . . ?
C00W C016 B02C 121.06(15) . . ?
C010 C016 B02C 123.58(15) . . ?
C01B C017 H017 120.7 . . ?
C01M C017 H017 120.7 . . ?
C01M C017 C01B 118.59(17) . . ?
C01G C018 H018 120.4 . . ?
C01G C018 C01I 119.30(16) . . ?
C01I C018 H018 120.4 . . ?
C00I C019 H019 120.5 . . ?
C00X C019 C00I 119.01(16) . . ?
C00X C019 H019 120.5 . . ?
N003 C01A C013 108.47(13) . . ?
N003 C01A H01E 110.0 . . ?
N003 C01A H01F 110.0 . . ?
C013 C01A H01E 110.0 . . ?
C013 C01A H01F 110.0 . . ?
H01E C01A H01F 108.4 . . ?
C011 C01B H01S 119.8 . . ?
C017 C01B C011 120.41(17) . . ?
C017 C01B H01S 119.8 . . ?
C00R C01C H01Z 118.4 . . ?
C01X C01C C00R 123.29(17) . . ?
C01X C01C H01Z 118.4 . . ?
C00M C01D H01 120.4 . . ?
C00M C01D C01Y 119.12(17) . . ?
C01Y C01D H01 120.4 . . ?
C00O C01E H01T 118.5 . . ?
C01U C01E C00O 122.96(17) . . ?
C01U C01E H01T 118.5 . . ?
C00F C01F H01U 120.0 . . ?
C020 C01F C00F 120.04(16) . . ?
C020 C01F H01U 120.0 . . ?
C00W C01G H0AA 120.1 . . ?
C018 C01G C00W 119.86(17) . . ?
C018 C01G H0AA 120.1 . . ?
C00Q C01H H1AA 119.9 . . ?
C01J C01H C00Q 120.16(17) . . ?
C01J C01H H1AA 119.9 . . ?
C010 C01I H2AA 119.9 . . ?
C018 C01I C010 120.22(17) . . ?
C018 C01I H2AA 119.9 . . ?
C014 C01J H3AA 120.6 . . ?
C01H C01J C014 118.79(16) . . ?
C01H C01J H3AA 120.6 . . ?
C00J C01K H4AA 118.6 . . ?
C014 C01K C00J 122.73(17) . . ?
C014 C01K H4AA 118.6 . . ?
N004 C01L H01G 109.5 . . ?
N004 C01L H01H 109.5 . . ?
N004 C01L H01I 109.5 . . ?
H01G C01L H01H 109.5 . . ?
H01G C01L H01I 109.5 . . ?
H01H C01L H01I 109.5 . . ?
C017 C01M H01V 119.8 . . ?
C017 C01M C01R 120.47(17) . . ?
C01R C01M H01V 119.8 . . ?
N007 C01N H01J 109.5 . . ?
N007 C01N H01K 109.5 . . ?
N007 C01N H01L 109.5 . . ?
H01J C01N H01K 109.5 . . ?
H01J C01N H01L 109.5 . . ?
H01K C01N H01L 109.5 . . ?
N008 C01O H01M 109.5 . . ?
N008 C01O H01N 109.5 . . ?
N008 C01O H01O 109.5 . . ?
H01M C01O H01N 109.5 . . ?
H01M C01O H01O 109.5 . . ?
H01N C01O H01O 109.5 . . ?
N00B C01P C02D 179.1(2) . . ?
C00R C01Q H5AA 118.6 . . ?
C00R C01Q C01Z 122.79(17) . . ?
C01Z C01Q H5AA 118.6 . . ?
C00N C01R H01W 118.5 . . ?
C01M C01R C00N 123.02(17) . . ?
C01M C01R H01W 118.5 . . ?
C01X C01S H6AA 120.8 . . ?
C01Z C01S H6AA 120.8 . . ?
C01Z C01S C01X 118.32(17) . . ?
N009 C01T H01P 109.5 . . ?
N009 C01T H01Q 109.5 . . ?
N009 C01T H01R 109.5 . . ?
H01P C01T H01Q 109.5 . . ?
H01P C01T H01R 109.5 . . ?
H01Q C01T H01R 109.5 . . ?
C01E C01U H01X 119.9 . . ?
C025 C01U C01E 120.21(18) . . ?
C025 C01U H01X 119.9 . . ?
C00D C01V H01Y 118.7 . . ?
C029 C01V C00D 122.64(17) . . ?
C029 C01V H01Y 118.7 . . ?
C00U C01W H7AA 118.3 . . ?
C01Y C01W C00U 123.33(17) . . ?
C01Y C01W H7AA 118.3 . . ?
C01C C01X H8AA 119.9 . . ?
C01S C01X C01C 120.22(18) . . ?
C01S C01X H8AA 119.9 . . ?
C01D C01Y C01W 119.81(18) . . ?
C01D C01Y H9AA 120.1 . . ?
C01W C01Y H9AA 120.1 . . ?
C01Q C01Z H0BA 119.6 . . ?
C01S C01Z C01Q 120.77(17) . . ?
C01S C01Z H0BA 119.6 . . ?
C01F C020 H020 120.6 . . ?
C01F C020 C029 118.76(17) . . ?
C029 C020 H020 120.6 . . ?
N008 C021 H02A 109.5 . . ?
N008 C021 H02B 109.5 . . ?
N008 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C015 C022 H022 119.9 . . ?
C025 C022 C015 120.29(17) . . ?
C025 C022 H022 119.9 . . ?
N00A C023 H02D 109.5 . . ?
N00A C023 H02E 109.5 . . ?
N00A C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
N009 C024 H02G 109.5 . . ?
N009 C024 H02H 109.5 . . ?
N009 C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C01U C025 H025 120.5 . . ?
C022 C025 C01U 118.92(17) . . ?
C022 C025 H025 120.5 . . ?
N00A C026 H02J 109.5 . . ?
N00A C026 H02K 109.5 . . ?
N00A C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
N007 C027 H02M 109.5 . . ?
N007 C027 H02N 109.5 . . ?
N007 C027 H02O 109.5 . . ?
H02M C027 H02N 109.5 . . ?
H02M C027 H02O 109.5 . . ?
H02N C027 H02O 109.5 . . ?
N00C C028 H02P 109.5 . . ?
N00C C028 H02Q 109.5 . . ?
N00C C028 H02R 109.5 . . ?
H02P C028 H02Q 109.5 . . ?
H02P C028 H02R 109.5 . . ?
H02Q C028 H02R 109.5 . . ?
C01V C029 H029 119.7 . . ?
C020 C029 C01V 120.61(18) . . ?
C020 C029 H029 119.7 . . ?
N00C C02A H02S 109.5 . . ?
N00C C02A H02T 109.5 . . ?
N00C C02A H02U 109.5 . . ?
H02S C02A H02T 109.5 . . ?
H02S C02A H02U 109.5 . . ?
H02T C02A H02U 109.5 . . ?
C00L B02B C00D 110.80(13) . . ?
C00L B02B C00N 108.08(13) . . ?
C00L B02B C00O 110.80(13) . . ?
C00N B02B C00D 107.69(13) . . ?
C00O B02B C00D 109.09(13) . . ?
C00O B02B C00N 110.33(13) . . ?
C00R B02C C00J 109.43(13) . . ?
C00U B02C C00J 109.53(14) . . ?
C00U B02C C00R 112.22(13) . . ?
C00U B02C C016 110.03(13) . . ?
C016 B02C C00J 108.27(13) . . ?
C016 B02C C00R 107.26(13) . . ?
C01P C02D H02V 109.5 . . ?
C01P C02D H02W 109.5 . . ?
C01P C02D H02X 109.5 . . ?
H02V C02D H02W 109.5 . . ?
H02V C02D H02X 109.5 . . ?
H02W C02D H02X 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
