#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:43:56 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708002
loop_
_publ_author_name
'Devonport, Jack'
'Spencer, John'
'Kostakis, George E.'
_publ_section_title
;
 Breaking the symmetry: C₁-salans with (N-H) backbones.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12069
_journal_page_last               12073
_journal_paper_doi               10.1039/d1dt01950c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 H33 Cl Cu N2 O2'
_chemical_formula_sum            'C24 H33 Cl Cu N2 O2'
_chemical_formula_weight         480.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2264(2)
_cell_length_b                   11.5091(3)
_cell_length_c                   35.7717(8)
_cell_measurement_reflns_used    14699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1550
_cell_measurement_theta_min      2.5870
_cell_volume                     4621.91(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  33.00   0.50   60.00    --  -20.40 -43.00-166.00  286
  2  ω    -58.00  69.00   0.50   60.00    --  -20.40  60.00-180.00  254
  3  ω   -110.00  17.00   0.50   60.00    --  -20.40 -60.00  30.00  254
  4  ω    -58.00  -8.00   0.50   60.00    --  -20.40  60.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020229000
_diffrn_orient_matrix_UB_12      -0.0001439000
_diffrn_orient_matrix_UB_13      -0.0198244000
_diffrn_orient_matrix_UB_21      0.0533103000
_diffrn_orient_matrix_UB_22      -0.0330424000
_diffrn_orient_matrix_UB_23      0.0005402000
_diffrn_orient_matrix_UB_31      -0.0338225000
_diffrn_orient_matrix_UB_32      -0.0520196000
_diffrn_orient_matrix_UB_33      -0.0002989000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            50406
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       '(cut) plate'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0508
_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)+(0.0272P)²+4.2859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5755
_reflns_number_total             7359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01950c2.cif
_cod_data_source_block           2019ncsx0501z
_cod_depositor_comments
'Adding full bibliography for 7708002--7708009.cif.'
_cod_database_code               7708002
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C22 H31 Cl Cu N2 O2 '
_chemical_oxdiff_usercomment     JD337
_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.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.899
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.93
_olex2_refinement_description
;
1. Restrained distances
 O2-C20 \\sim O3-C24
 with sigma of 0.02
2. Others
 Sof(O3)=Sof(H3)=Sof(H20)=1-FVAR(1)
 Sof(O2)=Sof(H2)=Sof(H24)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
3.e Idealised tetrahedral OH refined with riding coordinates:
 O3(H3)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.323
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57639(2) 0.62106(2) 0.52065(2) 0.01886(7) Uani 1 1 d . . . . .
Cl1 Cl 0.66461(5) 0.46474(4) 0.49306(2) 0.02577(11) Uani 1 1 d . . . . .
O1 O 0.61337(16) 0.55969(14) 0.56784(4) 0.0308(4) Uani 1 1 d . . . . .
O2 O 0.6716(2) 0.97496(18) 0.42559(7) 0.0278(6) Uani 0.703(4) 1 d D . P A 1
H2 H 0.7229 0.9575 0.4417 0.042 Uiso 0.703(4) 1 calc R U P A 1
O3 O 0.6032(5) 0.5930(4) 0.39613(15) 0.0242(14) Uani 0.297(4) 1 d D . P A 2
H3 H 0.5552 0.5612 0.3813 0.036 Uiso 0.297(4) 1 calc R U P A 2
N1 N 0.50906(15) 0.76006(14) 0.54174(5) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.54937(14) 0.69946(14) 0.47059(5) 0.0183(3) Uani 1 1 d . . . . .
H2A H 0.5095 0.6421 0.4537 0.022 Uiso 1 1 calc R U . . .
C1 C 0.57654(18) 0.59402(18) 0.60071(6) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.61686(18) 0.53343(18) 0.63339(6) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.57169(18) 0.56703(18) 0.66752(6) 0.0216(4) Uani 1 1 d . . . . .
H3A H 0.5968 0.5250 0.6890 0.026 Uiso 1 1 calc R U . . .
C4 C 0.49027(17) 0.65994(18) 0.67300(6) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.45656(16) 0.72022(18) 0.64165(6) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.4030 0.7837 0.6442 0.023 Uiso 1 1 calc R U . . .
C6 C 0.49900(17) 0.69083(17) 0.60571(6) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.71694(18) 0.44195(19) 0.63021(6) 0.0245(4) Uani 1 1 d . . . . .
C8 C 0.6882(2) 0.34363(19) 0.60257(7) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.6150 0.3042 0.6104 0.042 Uiso 1 1 calc R U . . .
H8B H 0.7541 0.2878 0.6022 0.042 Uiso 1 1 calc R U . . .
H8C H 0.6771 0.3762 0.5775 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8304(2) 0.5046(2) 0.61722(8) 0.0345(6) Uani 1 1 d . . . . .
H9A H 0.8170 0.5387 0.5925 0.052 Uiso 1 1 calc R U . . .
H9B H 0.8962 0.4488 0.6158 0.052 Uiso 1 1 calc R U . . .
H9C H 0.8505 0.5661 0.6351 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7435(2) 0.3847(2) 0.66795(7) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.7713 0.4438 0.6857 0.056 Uiso 1 1 calc R U . . .
H10B H 0.8054 0.3255 0.6647 0.056 Uiso 1 1 calc R U . . .
H10C H 0.6709 0.3482 0.6776 0.056 Uiso 1 1 calc R U . . .
C11 C 0.45039(18) 0.6908(2) 0.71272(6) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.3722(2) 0.8000(2) 0.71363(7) 0.0320(5) Uani 1 1 d . . . . .
H12A H 0.4177 0.8664 0.7041 0.048 Uiso 1 1 calc R U . . .
H12B H 0.3472 0.8155 0.7394 0.048 Uiso 1 1 calc R U . . .
H12C H 0.3017 0.7879 0.6979 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3808(2) 0.5893(2) 0.72957(7) 0.0372(6) Uani 1 1 d . . . . .
H13A H 0.3097 0.5742 0.7144 0.056 Uiso 1 1 calc R U . . .
H13B H 0.3568 0.6088 0.7552 0.056 Uiso 1 1 calc R U . . .
H13C H 0.4312 0.5198 0.7299 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5605(2) 0.7167(3) 0.73714(7) 0.0369(6) Uani 1 1 d . . . . .
H14A H 0.6093 0.6464 0.7393 0.055 Uiso 1 1 calc R U . . .
H14B H 0.5346 0.7414 0.7621 0.055 Uiso 1 1 calc R U . . .
H14C H 0.6076 0.7787 0.7255 0.055 Uiso 1 1 calc R U . . .
C15 C 0.47342(17) 0.77060(17) 0.57581(6) 0.0186(4) Uani 1 1 d . . . . .
H15 H 0.4262 0.8366 0.5817 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4920(2) 0.85328(17) 0.51431(6) 0.0215(4) Uani 1 1 d . . . . .
H16A H 0.5649 0.9013 0.5125 0.026 Uiso 1 1 calc R U . . .
H16B H 0.4251 0.9040 0.5220 0.026 Uiso 1 1 calc R U . . .
C17 C 0.46488(18) 0.79748(18) 0.47682(6) 0.0216(4) Uani 1 1 d . . . . .
H17A H 0.3819 0.7683 0.4766 0.026 Uiso 1 1 calc R U . . .
H17B H 0.4734 0.8556 0.4566 0.026 Uiso 1 1 calc R U . . .
C18 C 0.66461(17) 0.73403(18) 0.45272(6) 0.0196(4) Uani 1 1 d . . . . .
H18A H 0.7200 0.6672 0.4535 0.023 Uiso 1 1 calc R U . . .
H18B H 0.7007 0.7979 0.4674 0.023 Uiso 1 1 calc R U . . .
C19 C 0.65065(17) 0.77307(19) 0.41267(6) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.6597(2) 0.8887(2) 0.40183(6) 0.0279(5) Uani 1 1 d D . . . .
H20 H 0.6789 0.9463 0.4199 0.033 Uiso 0.297(4) 1 calc R U P A 2
C21 C 0.6410(2) 0.9210(2) 0.36486(7) 0.0389(6) Uani 1 1 d . . . . .
H21 H 0.6477 1.0002 0.3578 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6131(2) 0.8388(3) 0.33863(7) 0.0412(7) Uani 1 1 d . . . . .
H22 H 0.5988 0.8616 0.3135 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6054(2) 0.7232(3) 0.34841(7) 0.0403(7) Uani 1 1 d . . . . .
H23 H 0.5864 0.6662 0.3301 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6259(2) 0.6910(2) 0.38517(7) 0.0298(5) Uani 1 1 d D . . . .
H24 H 0.6229 0.6111 0.3918 0.036 Uiso 0.703(4) 1 calc R U P A 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cl1 89.79(5) . . ?
O1 Cu1 N1 92.70(7) . . ?
O1 Cu1 N2 174.24(8) . . ?
N1 Cu1 Cl1 175.87(6) . . ?
N1 Cu1 N2 85.27(7) . . ?
N2 Cu1 Cl1 91.93(5) . . ?
C1 O1 Cu1 128.70(13) . . ?
C20 O2 H2 109.5 . . ?
C24 O3 H3 109.5 . . ?
C15 N1 Cu1 124.85(14) . . ?
C15 N1 C16 121.56(17) . . ?
C16 N1 Cu1 113.41(13) . . ?
Cu1 N2 H2A 107.8 . . ?
C17 N2 Cu1 107.44(12) . . ?
C17 N2 H2A 107.8 . . ?
C17 N2 C18 114.38(16) . . ?
C18 N2 Cu1 111.47(12) . . ?
C18 N2 H2A 107.8 . . ?
O1 C1 C2 119.09(18) . . ?
O1 C1 C6 122.84(19) . . ?
C6 C1 C2 118.06(19) . . ?
C1 C2 C7 120.06(19) . . ?
C3 C2 C1 118.02(18) . . ?
C3 C2 C7 121.65(19) . . ?
C2 C3 H3A 117.6 . . ?
C2 C3 C4 124.79(19) . . ?
C4 C3 H3A 117.6 . . ?
C3 C4 C11 119.39(18) . . ?
C5 C4 C3 116.44(19) . . ?
C5 C4 C11 124.10(19) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.02(19) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C15 121.84(19) . . ?
C5 C6 C1 120.49(18) . . ?
C5 C6 C15 117.18(18) . . ?
C8 C7 C2 113.37(17) . . ?
C9 C7 C2 107.83(18) . . ?
C9 C7 C8 108.97(19) . . ?
C10 C7 C2 111.73(19) . . ?
C10 C7 C8 106.93(19) . . ?
C10 C7 C9 107.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 112.15(18) . . ?
C4 C11 C14 109.61(17) . . ?
C12 C11 C14 106.8(2) . . ?
C13 C11 C4 109.76(19) . . ?
C13 C11 C12 108.98(19) . . ?
C13 C11 C14 109.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 125.54(18) . . ?
N1 C15 H15 117.2 . . ?
C6 C15 H15 117.2 . . ?
N1 C16 H16A 110.1 . . ?
N1 C16 H16B 110.1 . . ?
N1 C16 C17 107.94(16) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
N2 C17 C16 108.96(17) . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N2 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
N2 C18 C19 113.24(16) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C20 C19 C18 122.8(2) . . ?
C20 C19 C24 117.8(2) . . ?
C24 C19 C18 119.3(2) . . ?
O2 C20 C19 123.4(2) . . ?
O2 C20 C21 115.4(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
O3 C24 C19 116.2(3) . . ?
O3 C24 C23 121.1(3) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.5(2) . . ?
C23 C24 H24 119.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2786(5) . ?
Cu1 O1 1.8763(16) . ?
Cu1 N1 1.9235(17) . ?
Cu1 N2 2.0283(17) . ?
O1 C1 1.307(3) . ?
O2 H2 0.8400 . ?
O2 C20 1.314(3) . ?
O3 H3 0.8400 . ?
O3 C24 1.221(5) . ?
N1 C15 1.288(3) . ?
N1 C16 1.467(2) . ?
N2 H2A 1.0000 . ?
N2 C17 1.491(2) . ?
N2 C18 1.497(2) . ?
C1 C2 1.435(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.377(3) . ?
C2 C7 1.544(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.420(3) . ?
C4 C5 1.372(3) . ?
C4 C11 1.531(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(3) . ?
C6 C15 1.438(3) . ?
C7 C8 1.537(3) . ?
C7 C9 1.536(3) . ?
C7 C10 1.531(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.534(3) . ?
C11 C13 1.529(3) . ?
C11 C14 1.543(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 -179.99(15) . . . . ?
Cu1 O1 C1 C6 -1.0(3) . . . . ?
Cu1 N1 C15 C6 13.4(3) . . . . ?
Cu1 N1 C16 C17 31.8(2) . . . . ?
Cu1 N2 C17 C16 37.13(18) . . . . ?
Cu1 N2 C18 C19 169.78(14) . . . . ?
Cl1 Cu1 O1 C1 -169.7(2) . . . . ?
O1 C1 C2 C3 -176.4(2) . . . . ?
O1 C1 C2 C7 9.4(3) . . . . ?
O1 C1 C6 C5 176.4(2) . . . . ?
O1 C1 C6 C15 -11.8(3) . . . . ?
O2 C20 C21 C22 -172.0(2) . . . . ?
N1 Cu1 O1 C1 13.6(2) . . . . ?
N1 C16 C17 N2 -45.0(2) . . . . ?
N2 C18 C19 C20 106.8(2) . . . . ?
N2 C18 C19 C24 -72.2(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C7 C8 -57.1(3) . . . . ?
C1 C2 C7 C9 63.6(3) . . . . ?
C1 C2 C7 C10 -178.0(2) . . . . ?
C1 C6 C15 N1 5.0(3) . . . . ?
C2 C1 C6 C5 -4.6(3) . . . . ?
C2 C1 C6 C15 167.19(19) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C11 -177.9(2) . . . . ?
C3 C2 C7 C8 129.0(2) . . . . ?
C3 C2 C7 C9 -110.3(2) . . . . ?
C3 C2 C7 C10 8.1(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C11 C12 174.57(19) . . . . ?
C3 C4 C11 C13 -64.1(2) . . . . ?
C3 C4 C11 C14 56.2(3) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 C15 -170.26(18) . . . . ?
C5 C4 C11 C12 -2.3(3) . . . . ?
C5 C4 C11 C13 119.0(2) . . . . ?
C5 C4 C11 C14 -120.7(2) . . . . ?
C5 C6 C15 N1 177.10(19) . . . . ?
C6 C1 C2 C3 4.5(3) . . . . ?
C6 C1 C2 C7 -169.60(19) . . . . ?
C7 C2 C3 C4 172.10(19) . . . . ?
C11 C4 C5 C6 177.77(19) . . . . ?
C15 N1 C16 C17 -143.56(19) . . . . ?
C16 N1 C15 C6 -171.80(19) . . . . ?
C17 N2 C18 C19 -68.1(2) . . . . ?
C18 N2 C17 C16 -87.2(2) . . . . ?
C18 C19 C20 O2 -5.7(3) . . . . ?
C18 C19 C20 C21 -177.2(2) . . . . ?
C18 C19 C24 O3 8.2(4) . . . . ?
C18 C19 C24 C23 176.2(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C19 C24 O3 -170.8(3) . . . . ?
C20 C19 C24 C23 -2.9(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 O3 169.2(4) . . . . ?
C22 C23 C24 C19 1.8(4) . . . . ?
C24 C19 C20 O2 173.4(2) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
