#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:43:56 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708007.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_7708007
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         'C17 H22 Cu N2 O4'
_chemical_formula_sum            'C17 H22 Cu N2 O4'
_chemical_formula_weight         381.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                   25.4875(6)
_cell_length_b                   14.8482(3)
_cell_length_c                   8.4815(2)
_cell_measurement_reflns_used    4502
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.5670
_cell_measurement_theta_min      3.4870
_cell_volume                     3209.77(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    2.50    --    0.00  39.00 -30.00  356
  2  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 125.89  356
  3  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00 -32.78  356
  4  ω   -179.00  -1.00   0.50   10.00    --  -90.00  53.00-100.88  356
  5  ω   -179.00  -1.00   0.50   10.00    --  -90.00  59.00-164.64  356
  6  ω   -152.00 -38.00   0.50   10.00    --  -90.00  38.00 -69.10  228
  7  ω    -46.00 -20.00   0.50   10.00    --  -90.00  59.00 -26.49   52
  8  ω   -163.00 -53.00   0.50   10.00    --  -90.00  59.00 -26.49  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0003026000
_diffrn_orient_matrix_UB_12      -0.1035338000
_diffrn_orient_matrix_UB_13      -0.0116929000
_diffrn_orient_matrix_UB_21      0.0601774000
_diffrn_orient_matrix_UB_22      0.0001277000
_diffrn_orient_matrix_UB_23      -0.0171374000
_diffrn_orient_matrix_UB_31      0.0056598000
_diffrn_orient_matrix_UB_32      -0.0067215000
_diffrn_orient_matrix_UB_33      0.1804535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14210
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.111
_diffrn_reflns_theta_min         5.960
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.423
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 938 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0476
_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)+(0.0719P)²+6.0492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    0.764
_reflns_Friedel_fraction_max     0.748
_reflns_number_gt                2574
_reflns_number_total             2673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01950c2.cif
_cod_data_source_block           2019ncsx0287r1z
_cod_depositor_comments
'Adding full bibliography for 7708002--7708009.cif.'
_cod_database_code               7708007
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'C17 H22 Cu N2 O4'
_chemical_oxdiff_usercomment     JD255
_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   0.415
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Restrained distances
 H4A-O4
 0.88 with sigma of 0.02
 O4-H4B
 0.88 with sigma of 0.02
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 2.682
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'
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 0.26389(3) 0.34875(5) 0.58973(12) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.30777(16) 0.3330(3) 0.4018(6) 0.0280(10) Uani 1 1 d . . . . .
O2 O 0.20276(16) 0.3571(3) 0.4572(5) 0.0259(10) Uani 1 1 d . . . . .
O3 O 0.13069(16) 0.3242(3) 0.2462(6) 0.0300(10) Uani 1 1 d . . . . .
O4 O 0.25855(14) 0.1989(3) 0.6622(5) 0.0244(9) Uani 1 1 d D . . . .
C17 C 0.0952(2) 0.3322(4) 0.1164(9) 0.0340(16) Uani 1 1 d . . . . .
H17A H 0.1134 0.3192 0.0199 0.051 Uiso 1 1 calc R U . . .
H17B H 0.0815 0.3925 0.1125 0.051 Uiso 1 1 calc R U . . .
H17C H 0.0668 0.2904 0.1295 0.051 Uiso 1 1 calc R U . . .
H4A H 0.285(2) 0.186(5) 0.722(8) 0.041 Uiso 1 1 d D U . . .
H4B H 0.232(2) 0.194(5) 0.726(8) 0.041 Uiso 1 1 d D U . . .
N1 N 0.3294(2) 0.3619(3) 0.7225(7) 0.0243(11) Uani 1 1 d . . . . .
H1 H 0.3492 0.3053 0.7178 0.029 Uiso 1 1 calc R U . . .
N2 N 0.2245(2) 0.3896(4) 0.7861(7) 0.0323(12) Uani 1 1 d . . . . .
H2 H 0.2124 0.3358 0.8427 0.039 Uiso 1 1 calc R U . . .
C1 C 0.3585(2) 0.3533(4) 0.3873(8) 0.0243(12) Uani 1 1 d . . . . .
C2 C 0.3852(2) 0.3244(4) 0.2530(8) 0.0243(12) Uani 1 1 d . . . . .
H2A H 0.3669 0.2925 0.1763 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4384(2) 0.3419(4) 0.2299(9) 0.0295(14) Uani 1 1 d . . . . .
H3 H 0.4552 0.3213 0.1396 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4660(2) 0.3904(5) 0.3432(8) 0.0319(14) Uani 1 1 d . . . . .
H4 H 0.5014 0.4031 0.3287 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4402(2) 0.4197(4) 0.4780(8) 0.0295(14) Uani 1 1 d . . . . .
H5 H 0.4589 0.4519 0.5535 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3870(2) 0.4022(4) 0.5034(8) 0.0241(12) Uani 1 1 d . . . . .
C7 C 0.3619(2) 0.4341(4) 0.6536(8) 0.0267(12) Uani 1 1 d . . . . .
H7A H 0.3889 0.4517 0.7281 0.032 Uiso 1 1 calc R U . . .
H7B H 0.3402 0.4863 0.6321 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3125(2) 0.3769(4) 0.8864(7) 0.0244(12) Uani 1 1 d . . . . .
H8A H 0.3405 0.4055 0.9455 0.029 Uiso 1 1 calc R U . . .
H8B H 0.3045 0.3197 0.9361 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2644(2) 0.4365(4) 0.8864(8) 0.0289(13) Uani 1 1 d . . . . .
H9A H 0.2512 0.4443 0.9928 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2726 0.4952 0.8430 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1790(2) 0.4475(5) 0.7572(9) 0.0357(15) Uani 1 1 d . . . . .
H10A H 0.1912 0.5041 0.7136 0.043 Uiso 1 1 calc R U . . .
H10B H 0.1623 0.4605 0.8573 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1391(2) 0.4086(4) 0.6484(8) 0.0265(13) Uani 1 1 d . . . . .
C12 C 0.0858(2) 0.4203(4) 0.6845(9) 0.0303(14) Uani 1 1 d . . . . .
H12 H 0.0764 0.4428 0.7828 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0474(2) 0.3993(4) 0.5774(10) 0.0320(14) Uani 1 1 d . . . . .
H13 H 0.0123 0.4076 0.6041 0.038 Uiso 1 1 calc R U . . .
C14 C 0.0606(2) 0.3652(5) 0.4269(10) 0.0355(15) Uani 1 1 d . . . . .
H14 H 0.0347 0.3510 0.3537 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1132(2) 0.3536(4) 0.3919(8) 0.0254(13) Uani 1 1 d . . . . .
C16 C 0.1535(2) 0.3720(4) 0.5030(8) 0.0236(12) Uani 1 1 d . . . . .
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'
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'
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 O4 97.74(17) . . ?
O1 Cu1 N1 89.6(2) . . ?
O1 Cu1 N2 168.9(2) . . ?
O2 Cu1 O1 89.70(18) . . ?
O2 Cu1 O4 99.77(16) . . ?
O2 Cu1 N1 170.60(18) . . ?
O2 Cu1 N2 93.4(2) . . ?
N1 Cu1 O4 89.61(17) . . ?
N1 Cu1 N2 85.6(2) . . ?
N2 Cu1 O4 92.3(2) . . ?
C1 O1 Cu1 126.9(4) . . ?
C16 O2 Cu1 127.1(4) . . ?
C15 O3 C17 117.2(5) . . ?
Cu1 O4 H4A 108(5) . . ?
Cu1 O4 H4B 107(5) . . ?
H4A O4 H4B 103(8) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cu1 N1 H1 108.6 . . ?
C7 N1 Cu1 108.2(4) . . ?
C7 N1 H1 108.6 . . ?
C8 N1 Cu1 107.4(4) . . ?
C8 N1 H1 108.6 . . ?
C8 N1 C7 115.3(5) . . ?
Cu1 N2 H2 108.2 . . ?
C9 N2 Cu1 105.5(4) . . ?
C9 N2 H2 108.2 . . ?
C10 N2 Cu1 115.4(5) . . ?
C10 N2 H2 108.2 . . ?
C10 N2 C9 111.1(5) . . ?
O1 C1 C2 118.6(6) . . ?
O1 C1 C6 123.1(6) . . ?
C2 C1 C6 118.2(5) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 C1 122.2(6) . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 122.0(5) . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 C7 119.0(6) . . ?
N1 C7 C6 110.2(5) . . ?
N1 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
N1 C8 C9 109.0(5) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
N2 C9 C8 106.2(5) . . ?
N2 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
N2 C10 C11 114.6(5) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C12 C11 C10 118.5(6) . . ?
C16 C11 C10 121.2(5) . . ?
C16 C11 C12 119.7(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(6) . . ?
C15 C14 H14 121.0 . . ?
O3 C15 C14 122.9(6) . . ?
O3 C15 C16 114.8(5) . . ?
C14 C15 C16 122.3(6) . . ?
O2 C16 C11 124.7(6) . . ?
O2 C16 C15 117.1(6) . . ?
C11 C16 C15 118.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.961(5) . ?
Cu1 O2 1.925(4) . ?
Cu1 O4 2.312(4) . ?
Cu1 N1 2.024(5) . ?
Cu1 N2 2.037(6) . ?
O1 C1 1.334(7) . ?
O2 C16 1.332(7) . ?
O3 C17 1.431(8) . ?
O3 C15 1.384(8) . ?
O4 H4A 0.87(3) . ?
O4 H4B 0.87(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N1 H1 0.9800 . ?
N1 C7 1.475(8) . ?
N1 C8 1.472(8) . ?
N2 H2 0.9800 . ?
N2 C9 1.498(8) . ?
N2 C10 1.463(8) . ?
C1 C2 1.395(9) . ?
C1 C6 1.422(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.393(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(8) . ?
C6 C7 1.502(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.490(9) . ?
C11 C12 1.403(8) . ?
C11 C16 1.396(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(9) . ?
C15 C16 1.422(9) . ?
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 170.1(4) . . . . ?
Cu1 O1 C1 C6 -9.1(8) . . . . ?
Cu1 O2 C16 C11 18.7(8) . . . . ?
Cu1 O2 C16 C15 -164.8(4) . . . . ?
Cu1 N1 C7 C6 -73.1(5) . . . . ?
Cu1 N1 C8 C9 -38.0(5) . . . . ?
Cu1 N2 C9 C8 -45.5(6) . . . . ?
Cu1 N2 C10 C11 55.7(7) . . . . ?
O1 C1 C2 C3 -179.1(5) . . . . ?
O1 C1 C6 C5 179.5(6) . . . . ?
O1 C1 C6 C7 0.7(9) . . . . ?
O3 C15 C16 O2 -1.6(8) . . . . ?
O3 C15 C16 C11 175.1(5) . . . . ?
C17 O3 C15 C14 19.0(8) . . . . ?
C17 O3 C15 C16 -160.4(5) . . . . ?
N1 C8 C9 N2 56.6(6) . . . . ?
N2 C10 C11 C12 139.1(7) . . . . ?
N2 C10 C11 C16 -49.5(9) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C6 C7 N1 44.6(7) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C2 C1 C6 C7 -178.5(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C4 C5 C6 C7 178.6(6) . . . . ?
C5 C6 C7 N1 -134.3(6) . . . . ?
C6 C1 C2 C3 0.1(9) . . . . ?
C7 N1 C8 C9 82.7(6) . . . . ?
C8 N1 C7 C6 166.6(5) . . . . ?
C9 N2 C10 C11 175.7(6) . . . . ?
C10 N2 C9 C8 -171.2(6) . . . . ?
C10 C11 C12 C13 169.3(6) . . . . ?
C10 C11 C16 O2 9.4(9) . . . . ?
C10 C11 C16 C15 -167.0(6) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C12 C11 C16 O2 -179.3(6) . . . . ?
C12 C11 C16 C15 4.2(9) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C13 C14 C15 O3 -177.3(5) . . . . ?
C13 C14 C15 C16 2.0(9) . . . . ?
C14 C15 C16 O2 179.0(6) . . . . ?
C14 C15 C16 C11 -4.3(9) . . . . ?
C16 C11 C12 C13 -2.2(10) . . . . ?
