# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_hz-0515-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2499196'
loop_
_audit_author_name
_audit_author_address
'ZHEN HUAN'
;Tsinghua university
China
;
_audit_update_record             
;
2025-10-30 deposited with the CCDC.	2026-05-21 downloaded from the CCDC.
;
_audit_creation_date             2025-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H56 Cl Cu N2 O'
_chemical_formula_sum            'C41 H56 Cl Cu N2 O'
_chemical_formula_weight         691.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     'CSD: DEDQAG'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.4253(5)
_cell_length_b                   9.4945(2)
_cell_length_c                   40.0921(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.269(2)
_cell_angle_gamma                90
_cell_volume                     7768.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12015
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      65.8320
_cell_measurement_theta_min      4.3100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.93a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28732
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         4.333
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 121.00   0.50    0.17    --   42.30  46.00  60.00  332
  2  ω    -46.00   5.00   0.50    0.17    --   42.30   9.00  30.00  102
  3  ω    104.00 130.00   0.50    0.17    --   42.30   9.00  30.00   52
  4  ω     15.00  80.00   0.50    0.17    --   90.00  46.00-180.00  130
  5  ω    109.00 179.00   0.50    0.17    --   90.00  55.00 -90.00  140
  6  ω     30.00  89.00   0.50    0.17    --   90.00  55.00  90.00  118
  7  ω     80.00 106.00   0.50    0.17    --   90.00  55.00   0.00   52
  8  ω     39.00  64.00   0.50    0.17    --   90.00  55.00   0.00   50
  9  ω    127.00 163.00   0.50    0.17    --   90.00  46.00  30.00   72
 10  ω     72.00  97.00   0.50    0.17    --   90.00  28.00 150.00   50
 11  ω    143.00 175.00   0.50    0.17    --   90.00  28.00 150.00   64
 12  ω      8.00 156.00   0.50    0.17    --   90.00  37.00  60.00  296
 13  ω     46.00  79.00   0.50    0.17    --   90.00  46.00 -30.00   66
 14  ω    108.00 134.00   0.50    0.17    --   90.00  46.00 -30.00   52
 15  ω    116.00 142.00   0.50    0.17    --   90.00  18.00  60.00   52
 16  ω    105.00 131.00   0.50    0.17    --   90.00   9.00 -30.00   52
 17  ω     22.00  55.00   0.50    0.17    --   90.00  46.00  30.00   66
 18  ω     64.00  90.00   0.50    0.17    --   90.00  46.00  30.00   52
 19  ω     25.00  51.00   0.50    0.17    --   90.00   9.00 -30.00   52
 20  ω     41.00  84.00   0.50    0.17    --   90.00   9.00-180.00   86
 21  ω    106.00 132.00   0.50    0.17    --   90.00   9.00-180.00   52
 22  ω      1.00  95.00   0.50    0.17    --   90.00  37.00 150.00  188
 23  ω    118.00 179.00   0.50    0.17    --   90.00  37.00 150.00  122
 24  ω    102.00 127.00   0.50    0.17    --   90.00  18.00 -30.00   50
 25  ω     10.00  36.00   0.50    0.17    --   90.00  28.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0500171000
_diffrn_orient_matrix_UB_12      -0.1211424000
_diffrn_orient_matrix_UB_13      -0.0015030000
_diffrn_orient_matrix_UB_21      -0.0141438000
_diffrn_orient_matrix_UB_22      -0.0130502000
_diffrn_orient_matrix_UB_23      -0.0378874000
_diffrn_orient_matrix_UB_31      0.0547766000
_diffrn_orient_matrix_UB_32      0.1071254000
_diffrn_orient_matrix_UB_33      -0.0063270000
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5759
_reflns_number_total             6597
_reflns_odcompleteness_completeness 94.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.93a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.93a 64-bit (release 10-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.93a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.076
_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     429
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.042
_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)+(0.0813P)²+9.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00T(H00T), C00U(H00U), C00V(H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00F(H00F), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C00W(H00B,H00D,H00E), C00X(H00G,H00H,H00I), C00Z(H00J,H00K,H00N), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L),
 C014(H01M,H01N,H01O), C015(H01P,H01Q,H01R), C016(H01S,H01T,H01U), C017(H01V,
 H01W,H01X), C018(H01Y,H,HA), C019(H01Z,HB,HC), C01A(H01,HD,HE)
;
_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 0.67014(2) 0.46828(4) 0.62705(2) 0.02967(14) Uani 1 1 d . . . . .
Cl02 Cl 0.90597(4) -0.09869(7) 0.66282(2) 0.0517(2) Uani 1 1 d . . . . .
O003 O 0.75214(8) 0.39872(18) 0.62279(4) 0.0358(4) Uani 1 1 d . . . . .
N004 N 0.56022(9) 0.6282(2) 0.65253(5) 0.0292(4) Uani 1 1 d . . . . .
N005 N 0.54372(9) 0.5654(2) 0.60157(5) 0.0338(4) Uani 1 1 d . . . . .
C006 C 0.78933(10) 0.2896(2) 0.63159(6) 0.0271(5) Uani 1 1 d . . . . .
C007 C 0.80602(10) 0.1880(2) 0.60716(5) 0.0288(5) Uani 1 1 d . . . . .
C008 C 0.81592(10) 0.2758(2) 0.66504(6) 0.0280(5) Uani 1 1 d . . . . .
C009 C 0.58872(11) 0.5556(2) 0.62762(6) 0.0300(5) Uani 1 1 d . . . . .
C00A C 0.85154(10) 0.1553(2) 0.67347(6) 0.0291(5) Uani 1 1 d . . . . .
H00A H 0.867621 0.142402 0.695824 0.035 Uiso 1 1 calc R . . . .
C00B C 0.59269(11) 0.6564(2) 0.68468(6) 0.0307(5) Uani 1 1 d . . . . .
C00C C 0.84325(12) 0.0713(3) 0.61706(6) 0.0325(5) Uani 1 1 d . . . . .
H00C H 0.854524 0.002784 0.601001 0.039 Uiso 1 1 calc R . . . .
C00D C 0.57767(11) 0.5723(3) 0.71195(6) 0.0325(5) Uani 1 1 d . . . . .
C00E C 0.86382(11) 0.0544(2) 0.64988(6) 0.0316(5) Uani 1 1 d . . . . .
C00F C 0.49968(11) 0.6830(3) 0.64205(6) 0.0373(6) Uani 1 1 d . . . . .
H00F H 0.471115 0.737864 0.654937 0.045 Uiso 1 1 calc R . . . .
C00G C 0.52668(12) 0.3708(3) 0.56248(6) 0.0372(6) Uani 1 1 d . . . . .
C00H C 0.78224(12) 0.2049(3) 0.57037(6) 0.0360(5) Uani 1 1 d . . . . .
C00I C 0.80731(13) 0.3902(3) 0.69125(6) 0.0390(6) Uani 1 1 d . . . . .
C00J C 0.63782(12) 0.7671(3) 0.68647(7) 0.0376(6) Uani 1 1 d . . . . .
C00K C 0.55346(11) 0.5038(3) 0.56920(6) 0.0349(5) Uani 1 1 d . . . . .
C00L C 0.48813(13) 0.2892(3) 0.58757(6) 0.0402(6) Uani 1 1 d . . . . .
H00L H 0.496281 0.333313 0.609999 0.048 Uiso 1 1 calc R . . . .
C00M C 0.61185(13) 0.6001(3) 0.74209(6) 0.0402(6) Uani 1 1 d . . . . .
H00M H 0.602888 0.545728 0.761275 0.048 Uiso 1 1 calc R . . . .
C00N C 0.59038(12) 0.5782(3) 0.54634(6) 0.0407(6) Uani 1 1 d . . . . .
C00O C 0.48960(12) 0.6432(3) 0.61022(6) 0.0405(6) Uani 1 1 d . . . . .
H00O H 0.452299 0.664265 0.596207 0.049 Uiso 1 1 calc R . . . .
C00P C 0.53640(13) 0.3147(3) 0.53088(6) 0.0446(6) Uani 1 1 d . . . . .
H00P H 0.518258 0.225335 0.525188 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.65843(13) 0.7052(3) 0.74444(7) 0.0482(7) Uani 1 1 d . . . . .
H00Q H 0.682273 0.720251 0.764952 0.058 Uiso 1 1 calc R . . . .
C00R C 0.67055(13) 0.7881(3) 0.71735(8) 0.0466(7) Uani 1 1 d . . . . .
H00R H 0.701967 0.861586 0.719633 0.056 Uiso 1 1 calc R . . . .
C00S C 0.57176(15) 0.3863(4) 0.50781(7) 0.0506(7) Uani 1 1 d . . . . .
H00S H 0.577745 0.345883 0.486479 0.061 Uiso 1 1 calc R . . . .
C00T C 0.62063(15) 0.7212(3) 0.55419(8) 0.0500(7) Uani 1 1 d . . . . .
H00T H 0.611595 0.744020 0.577920 0.060 Uiso 1 1 calc R . . . .
C00U C 0.52678(12) 0.4557(3) 0.70937(7) 0.0410(6) Uani 1 1 d . . . . .
H00U H 0.491289 0.487387 0.693180 0.049 Uiso 1 1 calc R . . . .
C00V C 0.65067(13) 0.8624(3) 0.65728(8) 0.0475(7) Uani 1 1 d . . . . .
H00V H 0.618428 0.836397 0.638893 0.057 Uiso 1 1 calc R . . . .
C00W C 0.84807(15) 0.3601(3) 0.72356(7) 0.0495(7) Uani 1 1 d . . . . .
H00B H 0.832021 0.273972 0.733938 0.074 Uiso 1 1 calc GR . . . .
H00D H 0.843957 0.439301 0.739022 0.074 Uiso 1 1 calc GR . . . .
H00E H 0.894176 0.347978 0.718309 0.074 Uiso 1 1 calc GR . . . .
C00X C 0.81210(16) 0.0936(3) 0.54780(7) 0.0504(7) Uani 1 1 d . . . . .
H00G H 0.859980 0.100925 0.549319 0.076 Uiso 1 1 calc GR . . . .
H00H H 0.796552 0.109156 0.524653 0.076 Uiso 1 1 calc GR . . . .
H00I H 0.798841 -0.000503 0.554990 0.076 Uiso 1 1 calc GR . . . .
C00Y C 0.59845(14) 0.5156(3) 0.51532(7) 0.0481(7) Uani 1 1 d . . . . .
H00Y H 0.622859 0.563339 0.499094 0.058 Uiso 1 1 calc R . . . .
C00Z C 0.70705(13) 0.1872(3) 0.56737(7) 0.0478(7) Uani 1 1 d . . . . .
H00J H 0.695005 0.094064 0.575667 0.072 Uiso 1 1 calc GR . . . .
H00K H 0.692243 0.196347 0.543916 0.072 Uiso 1 1 calc GR . . . .
H00N H 0.686193 0.260148 0.580611 0.072 Uiso 1 1 calc GR . . . .
C010 C 0.80143(14) 0.3498(3) 0.55688(7) 0.0466(7) Uani 1 1 d . . . . .
H01A H 0.782564 0.423797 0.570591 0.070 Uiso 1 1 calc GR . . . .
H01B H 0.784707 0.359531 0.533749 0.070 Uiso 1 1 calc GR . . . .
H01C H 0.849270 0.358705 0.557703 0.070 Uiso 1 1 calc GR . . . .
C011 C 0.55592(15) 0.3200(3) 0.69564(8) 0.0505(7) Uani 1 1 d . . . . .
H01D H 0.573221 0.338399 0.673604 0.076 Uiso 1 1 calc GR . . . .
H01E H 0.521766 0.247654 0.693671 0.076 Uiso 1 1 calc GR . . . .
H01F H 0.591424 0.287085 0.710847 0.076 Uiso 1 1 calc GR . . . .
C012 C 0.83063(17) 0.5323(3) 0.67787(9) 0.0574(8) Uani 1 1 d . . . . .
H01G H 0.876952 0.525491 0.672561 0.086 Uiso 1 1 calc GR . . . .
H01H H 0.825244 0.605222 0.694841 0.086 Uiso 1 1 calc GR . . . .
H01I H 0.804594 0.556975 0.657651 0.086 Uiso 1 1 calc GR . . . .
C013 C 0.41487(14) 0.2967(4) 0.57900(9) 0.0585(8) Uani 1 1 d . . . . .
H01J H 0.401562 0.395496 0.576608 0.088 Uiso 1 1 calc GR . . . .
H01K H 0.390710 0.252778 0.596895 0.088 Uiso 1 1 calc GR . . . .
H01L H 0.405225 0.246780 0.557987 0.088 Uiso 1 1 calc GR . . . .
C014 C 0.73551(15) 0.3978(4) 0.70130(7) 0.0612(9) Uani 1 1 d . . . . .
H01M H 0.707722 0.425614 0.681920 0.092 Uiso 1 1 calc GR . . . .
H01N H 0.731396 0.467481 0.719137 0.092 Uiso 1 1 calc GR . . . .
H01O H 0.721657 0.305319 0.709246 0.092 Uiso 1 1 calc GR . . . .
C015 C 0.51002(19) 0.1352(4) 0.58980(10) 0.0712(10) Uani 1 1 d . . . . .
H01P H 0.500626 0.088630 0.568322 0.107 Uiso 1 1 calc GR . . . .
H01Q H 0.486254 0.087284 0.607271 0.107 Uiso 1 1 calc GR . . . .
H01R H 0.557184 0.131100 0.595216 0.107 Uiso 1 1 calc GR . . . .
C016 C 0.49513(16) 0.4256(4) 0.74271(8) 0.0610(8) Uani 1 1 d . . . . .
H01S H 0.527489 0.381990 0.758185 0.092 Uiso 1 1 calc GR . . . .
H01T H 0.457966 0.361427 0.738977 0.092 Uiso 1 1 calc GR . . . .
H01U H 0.479721 0.514006 0.752262 0.092 Uiso 1 1 calc GR . . . .
C017 C 0.5907(2) 0.8372(4) 0.53254(11) 0.0825(12) Uani 1 1 d . . . . .
H01V H 0.600505 0.820060 0.509159 0.124 Uiso 1 1 calc GR . . . .
H01W H 0.609052 0.928261 0.539627 0.124 Uiso 1 1 calc GR . . . .
H01X H 0.543082 0.838333 0.534835 0.124 Uiso 1 1 calc GR . . . .
C018 C 0.71949(18) 0.8388(5) 0.64405(12) 0.0851(13) Uani 1 1 d . . . . .
H01Y H 0.752575 0.866876 0.661129 0.128 Uiso 1 1 calc GR . . . .
H H 0.724622 0.895438 0.623890 0.128 Uiso 1 1 calc GR . . . .
HA H 0.725100 0.738884 0.638690 0.128 Uiso 1 1 calc GR . . . .
C019 C 0.69438(19) 0.7176(5) 0.55119(14) 0.0941(15) Uani 1 1 d . . . . .
H01Z H 0.712606 0.638115 0.564095 0.141 Uiso 1 1 calc GR . . . .
HB H 0.713381 0.805703 0.559861 0.141 Uiso 1 1 calc GR . . . .
HC H 0.704824 0.706656 0.527686 0.141 Uiso 1 1 calc GR . . . .
C01A C 0.6392(3) 1.0169(4) 0.66543(13) 0.1016(17) Uani 1 1 d . . . . .
H01 H 0.595408 1.028203 0.674236 0.152 Uiso 1 1 calc GR . . . .
HD H 0.642497 1.073466 0.645123 0.152 Uiso 1 1 calc GR . . . .
HE H 0.672234 1.048432 0.682178 0.152 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 O003 1.8147(16) . ?
Cu01 C009 1.859(2) . ?
Cl02 C00E 1.757(2) . ?
O003 C006 1.324(3) . ?
N004 C009 1.363(3) . ?
N004 C00B 1.451(3) . ?
N004 C00F 1.391(3) . ?
N005 C009 1.367(3) . ?
N005 C00K 1.444(3) . ?
N005 C00O 1.385(3) . ?
C006 C007 1.425(3) . ?
C006 C008 1.433(3) . ?
C007 C00C 1.393(3) . ?
C007 C00H 1.543(3) . ?
C008 C00A 1.391(3) . ?
C008 C00I 1.526(3) . ?
C00A C00E 1.376(3) . ?
C00B C00D 1.398(4) . ?
C00B C00J 1.398(4) . ?
C00C C00E 1.375(3) . ?
C00D C00M 1.396(3) . ?
C00D C00U 1.519(4) . ?
C00F C00O 1.339(4) . ?
C00G C00K 1.398(4) . ?
C00G C00L 1.515(4) . ?
C00G C00P 1.396(4) . ?
C00H C00X 1.533(4) . ?
C00H C00Z 1.545(4) . ?
C00H C010 1.535(4) . ?
C00I C00W 1.539(3) . ?
C00I C012 1.535(4) . ?
C00I C014 1.538(4) . ?
C00J C00R 1.398(4) . ?
C00J C00V 1.511(4) . ?
C00K C00N 1.401(4) . ?
C00L C013 1.524(4) . ?
C00L C015 1.530(4) . ?
C00M C00Q 1.379(4) . ?
C00N C00T 1.520(4) . ?
C00N C00Y 1.394(4) . ?
C00P C00S 1.376(4) . ?
C00Q C00R 1.372(5) . ?
C00S C00Y 1.372(4) . ?
C00T C017 1.516(5) . ?
C00T C019 1.516(5) . ?
C00U C011 1.531(4) . ?
C00U C016 1.535(4) . ?
C00V C018 1.538(5) . ?
C00V C01A 1.523(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Cu01 C009 173.11(9) . . ?
C006 O003 Cu01 141.40(16) . . ?
C009 N004 C00B 123.43(18) . . ?
C009 N004 C00F 111.60(19) . . ?
C00F N004 C00B 124.67(19) . . ?
C009 N005 C00K 123.1(2) . . ?
C009 N005 C00O 111.3(2) . . ?
C00O N005 C00K 125.50(19) . . ?
O003 C006 C007 119.8(2) . . ?
O003 C006 C008 120.9(2) . . ?
C007 C006 C008 119.29(19) . . ?
C006 C007 C00H 120.8(2) . . ?
C00C C007 C006 119.0(2) . . ?
C00C C007 C00H 120.2(2) . . ?
C006 C008 C00I 122.0(2) . . ?
C00A C008 C006 118.6(2) . . ?
C00A C008 C00I 119.4(2) . . ?
N004 C009 Cu01 129.99(16) . . ?
N004 C009 N005 103.41(19) . . ?
N005 C009 Cu01 126.56(18) . . ?
C00E C00A C008 120.9(2) . . ?
C00D C00B N004 118.9(2) . . ?
C00J C00B N004 117.5(2) . . ?
C00J C00B C00D 123.6(2) . . ?
C00E C00C C007 120.5(2) . . ?
C00B C00D C00U 122.3(2) . . ?
C00M C00D C00B 116.8(2) . . ?
C00M C00D C00U 120.9(2) . . ?
C00A C00E Cl02 118.25(18) . . ?
C00C C00E Cl02 120.42(18) . . ?
C00C C00E C00A 121.3(2) . . ?
C00O C00F N004 106.5(2) . . ?
C00K C00G C00L 122.9(2) . . ?
C00P C00G C00K 116.8(2) . . ?
C00P C00G C00L 120.3(2) . . ?
C007 C00H C00Z 109.7(2) . . ?
C00X C00H C007 112.1(2) . . ?
C00X C00H C00Z 107.3(2) . . ?
C00X C00H C010 107.3(2) . . ?
C010 C00H C007 110.8(2) . . ?
C010 C00H C00Z 109.7(2) . . ?
C008 C00I C00W 112.0(2) . . ?
C008 C00I C012 109.8(2) . . ?
C008 C00I C014 110.6(2) . . ?
C012 C00I C00W 107.0(2) . . ?
C012 C00I C014 111.2(3) . . ?
C014 C00I C00W 106.1(2) . . ?
C00B C00J C00R 116.4(3) . . ?
C00B C00J C00V 123.0(2) . . ?
C00R C00J C00V 120.6(2) . . ?
C00G C00K N005 118.2(2) . . ?
C00G C00K C00N 123.1(2) . . ?
C00N C00K N005 118.7(2) . . ?
C00G C00L C013 111.0(2) . . ?
C00G C00L C015 111.6(2) . . ?
C013 C00L C015 109.9(3) . . ?
C00Q C00M C00D 121.0(3) . . ?
C00K C00N C00T 122.7(2) . . ?
C00Y C00N C00K 117.0(3) . . ?
C00Y C00N C00T 120.3(3) . . ?
C00F C00O N005 107.2(2) . . ?
C00S C00P C00G 121.3(3) . . ?
C00R C00Q C00M 120.5(2) . . ?
C00Q C00R C00J 121.6(3) . . ?
C00Y C00S C00P 120.7(3) . . ?
C017 C00T C00N 112.3(2) . . ?
C019 C00T C00N 111.1(3) . . ?
C019 C00T C017 110.5(3) . . ?
C00D C00U C011 111.3(2) . . ?
C00D C00U C016 112.8(2) . . ?
C011 C00U C016 109.8(2) . . ?
C00J C00V C018 111.6(2) . . ?
C00J C00V C01A 112.2(3) . . ?
C01A C00V C018 111.4(3) . . ?
C00S C00Y C00N 121.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.063
_oxdiff_exptl_absorpt_empirical_full_min 0.241
