#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:06:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241812.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_7241812
loop_
_publ_author_name
'Chahine, Ali Y.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H24 Cu N2 O5'
_chemical_formula_sum            'C22 H24 Cu N2 O5'
_chemical_formula_weight         459.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.386(3)
_cell_length_b                   11.425(2)
_cell_length_c                   26.726(5)
_cell_measurement_reflns_used    2122
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.590
_cell_measurement_theta_min      1.550
_cell_volume                     4919.1(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710877
_diffrn_reflns_av_R_equivalents  0.3396
_diffrn_reflns_av_unetI/netI     0.2000
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13109
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        19.590
_diffrn_reflns_theta_max         19.590
_diffrn_reflns_theta_min         1.550
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.4348
_exptl_transmission_factor_min   0.2035
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1425
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3401
_refine_ls_wR_factor_ref         0.3730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1294
_reflns_number_total             2122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241796--7241816.cif.
;
_cod_original_cell_volume        4919.1(18)
_cod_database_code               7241812
_shelx_shelxl_version_number     2018/3
_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   0.914
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.49915(11) 0.60806(17) 0.48207(7) 0.0544(12) Uani 1 1 d . . . . .
O1 O 0.4314(6) 0.4551(9) 0.9212(4) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.4313(7) 0.6394(10) 0.9506(4) 0.075(4) Uani 1 1 d . . . . .
O3 O 0.4023(7) 0.4425(11) 0.5436(4) 0.075(4) Uani 1 1 d . . . . .
O4 O 0.4027(7) 0.6262(11) 0.5141(5) 0.078(4) Uani 1 1 d . . . . .
O5 O 0.5122(7) 0.7901(11) 0.4598(4) 0.072(4) Uani 1 1 d . . . . .
N1 N 0.1469(7) 0.6505(11) 0.7054(5) 0.055(4) Uani 1 1 d . . . . .
H1 H 0.167934 0.568203 0.706600 0.066 Uiso 1 1 calc R U . . .
N2 N 0.5990(10) 0.9329(18) 0.4409(9) 0.128(7) Uani 1 1 d . . . . .
C1 C 0.0301(10) 0.7625(13) 0.7309(7) 0.072(5) Uani 1 1 d . . . . .
H1A H -0.002011 0.764859 0.695748 0.086 Uiso 1 1 calc R U . . .
H1B H 0.065537 0.833271 0.736224 0.086 Uiso 1 1 calc R U . . .
C2 C 0.0849(10) 0.6530(13) 0.7378(6) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.0325(10) 0.5456(14) 0.7311(6) 0.071(5) Uani 1 1 d . . . . .
H3A H 0.068464 0.475627 0.737670 0.086 Uiso 1 1 calc R U . . .
H3B H 0.002164 0.541409 0.695528 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2175(11) 0.7221(16) 0.7243(6) 0.069(5) Uani 1 1 d . . . . .
H4A H 0.197980 0.802348 0.729749 0.082 Uiso 1 1 calc R U . . .
H4B H 0.252941 0.726600 0.698132 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2683(10) 0.6804(17) 0.7722(7) 0.064(5) Uani 1 1 d . . . . .
C6 C 0.2861(15) 0.5662(19) 0.7831(8) 0.110(8) Uani 1 1 d . . . . .
H6 H 0.266760 0.509897 0.757528 0.133 Uiso 1 1 calc R U . . .
C7 C 0.3296(14) 0.5272(17) 0.8278(8) 0.106(8) Uani 1 1 d . . . . .
H7 H 0.337094 0.445271 0.832684 0.128 Uiso 1 1 calc R U . . .
C8 C 0.3639(10) 0.6026(14) 0.8674(7) 0.057(5) Uani 1 1 d . . . . .
C9 C 0.350(2) 0.7179(18) 0.8566(11) 0.176(14) Uani 1 1 d . . . . .
H9 H 0.371394 0.775110 0.881430 0.212 Uiso 1 1 calc R U . . .
C10 C 0.3036(18) 0.755(2) 0.8070(10) 0.149(12) Uani 1 1 d . . . . .
H10 H 0.298517 0.836407 0.799749 0.179 Uiso 1 1 calc R U . . .
C11 C 0.4126(9) 0.5595(17) 0.9161(6) 0.053(4) Uani 1 1 d . . . . .
C12 C 0.1143(10) 0.6757(15) 0.6506(5) 0.067(5) Uani 1 1 d . . . . .
H12A H 0.101004 0.759981 0.645970 0.080 Uiso 1 1 calc R U . . .
H12B H 0.062905 0.630296 0.638838 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1807(9) 0.6415(15) 0.6198(6) 0.057(4) Uani 1 1 d . . . . .
C14 C 0.2112(10) 0.7217(17) 0.5892(6) 0.074(5) Uani 1 1 d . . . . .
H14 H 0.188936 0.798717 0.586336 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2728(10) 0.6929(15) 0.5628(6) 0.064(5) Uani 1 1 d . . . . .
H15 H 0.295282 0.749873 0.543218 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3014(10) 0.5786(17) 0.5654(6) 0.064(5) Uani 1 1 d . . . . .
C17 C 0.2693(12) 0.4940(16) 0.5932(8) 0.094(7) Uani 1 1 d . . . . .
H17 H 0.287247 0.414989 0.592948 0.113 Uiso 1 1 calc R U . . .
C18 C 0.2101(12) 0.5275(18) 0.6215(7) 0.095(7) Uani 1 1 d . . . . .
H18 H 0.189519 0.471563 0.642362 0.114 Uiso 1 1 calc R U . . .
C19 C 0.3748(9) 0.5472(17) 0.5390(6) 0.059(5) Uani 1 1 d . . . . .
C20 C 0.5761(18) 0.8190(17) 0.4522(11) 0.121(9) Uani 1 1 d . . . . .
H20 H 0.617348 0.760016 0.453767 0.145 Uiso 1 1 calc R U . . .
C21 C 0.5405(13) 1.0278(17) 0.4403(11) 0.128(9) Uani 1 1 d . . . . .
H21A H 0.528570 1.062549 0.406221 0.192 Uiso 1 1 calc R U . . .
H21B H 0.564255 1.087416 0.465082 0.192 Uiso 1 1 calc R U . . .
H21C H 0.488973 0.997707 0.449191 0.192 Uiso 1 1 calc R U . . .
C22 C 0.6813(15) 0.974(2) 0.4282(16) 0.23(2) Uani 1 1 d . . . . .
H22A H 0.723683 0.974791 0.459195 0.340 Uiso 1 1 calc R U . . .
H22B H 0.674740 1.053001 0.413744 0.340 Uiso 1 1 calc R U . . .
H22C H 0.698367 0.920426 0.403325 0.340 Uiso 1 1 calc R U . . .
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'
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 Cu1 85.6(3) 6_565 5_666 ?
O1 Cu1 O2 168.3(4) 6_565 2_656 ?
O1 Cu1 O3 88.8(5) 6_565 5_666 ?
O1 Cu1 O4 91.2(5) 6_565 . ?
O1 Cu1 O5 101.3(4) 6_565 . ?
O2 Cu1 Cu1 82.7(4) 2_656 5_666 ?
O2 Cu1 O5 90.4(5) 2_656 . ?
O3 Cu1 Cu1 84.1(4) 5_666 5_666 ?
O3 Cu1 O2 89.8(5) 5_666 2_656 ?
O3 Cu1 O5 93.3(5) 5_666 . ?
O4 Cu1 Cu1 84.0(4) . 5_666 ?
O4 Cu1 O2 87.7(5) . 2_656 ?
O4 Cu1 O3 168.0(5) . 5_666 ?
O4 Cu1 O5 98.4(5) . . ?
O5 Cu1 Cu1 172.6(3) . 5_666 ?
C11 O1 Cu1 123.2(10) . 6_566 ?
C11 O2 Cu1 122.9(11) . 2_656 ?
C19 O3 Cu1 122.9(10) . 5_666 ?
C19 O4 Cu1 124.1(10) . . ?
C20 O5 Cu1 117.3(13) . . ?
C2 N1 H1 105.9 . . ?
C2 N1 C12 114.7(12) . . ?
C4 N1 H1 105.9 . . ?
C4 N1 C2 112.7(12) . . ?
C4 N1 C12 111.0(12) . . ?
C12 N1 H1 105.9 . . ?
C20 N2 C21 119.7(18) . . ?
C20 N2 C22 128(2) . . ?
C21 N2 C22 112.3(19) . . ?
C1 C1 H1A 109.5 2_556 . ?
C1 C1 H1B 109.5 2_556 . ?
H1A C1 H1B 108.1 . . ?
C2 C1 C1 110.7(11) . 2_556 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C2 C1 113.8(12) . . ?
N1 C2 C3 111.3(12) . . ?
C3 C2 C1 110.2(14) . . ?
C2 C3 C3 111.2(10) . 2_556 ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C3 C3 H3A 109.4 2_556 . ?
C3 C3 H3B 109.4 2_556 . ?
H3A C3 H3B 108.0 . . ?
N1 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
N1 C4 C5 114.5(13) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C6 C5 C4 124.3(17) . . ?
C10 C5 C4 120.7(18) . . ?
C10 C5 C6 114.9(19) . . ?
C5 C6 H6 117.8 . . ?
C7 C6 C5 124.4(19) . . ?
C7 C6 H6 117.8 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(18) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C11 122.4(16) . . ?
C9 C8 C7 114.2(18) . . ?
C9 C8 C11 123.3(19) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 121(2) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 123(2) . . ?
C5 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C11 O2 125.5(15) . . ?
O1 C11 C8 120.2(16) . . ?
O2 C11 C8 114.3(16) . . ?
N1 C12 H12A 110.0 . . ?
N1 C12 H12B 110.0 . . ?
N1 C12 C13 108.5(12) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C14 C13 C12 121.3(15) . . ?
C14 C13 C18 118.8(14) . . ?
C18 C13 C12 119.9(15) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(16) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(15) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C19 118.6(17) . . ?
C17 C16 C15 122.0(14) . . ?
C17 C16 C19 119.3(16) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(17) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 120.9(16) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O3 C19 C16 117.7(16) . . ?
O4 C19 O3 124.6(13) . . ?
O4 C19 C16 117.7(16) . . ?
O5 C20 N2 126(2) . . ?
O5 C20 H20 116.9 . . ?
N2 C20 H20 116.9 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 Cu1 2.647(4) 5_666 ?
Cu1 O1 1.934(10) 6_565 ?
Cu1 O2 1.978(10) 2_656 ?
Cu1 O3 1.953(10) 5_666 ?
Cu1 O4 1.942(11) . ?
Cu1 O5 2.184(12) . ?
O1 C11 1.233(18) . ?
O2 C11 1.295(18) . ?
O3 C19 1.277(19) . ?
O4 C19 1.255(18) . ?
O5 C20 1.15(3) . ?
N1 H1 1.0000 . ?
N1 C2 1.450(18) . ?
N1 C4 1.432(19) . ?
N1 C12 1.491(18) . ?
N2 C20 1.40(2) . ?
N2 C21 1.44(2) . ?
N2 C22 1.52(3) . ?
C1 C1 1.54(3) 2_556 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.53(2) . ?
C2 C3 1.49(2) . ?
C3 C3 1.60(3) 2_556 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.47(2) . ?
C5 C6 1.36(2) . ?
C5 C10 1.32(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.35(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 C9 1.36(3) . ?
C8 C11 1.48(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.47(3) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.53(2) . ?
C13 C14 1.38(2) . ?
C13 C18 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(2) . ?
C16 C17 1.38(2) . ?
C16 C19 1.55(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C11 O2 -4(2) 6_566 . . . ?
Cu1 O1 C11 C8 177.0(10) 6_566 . . . ?
Cu1 O2 C11 O1 4(2) 2_656 . . . ?
Cu1 O2 C11 C8 -176.7(9) 2_656 . . . ?
Cu1 O3 C19 O4 6(2) 5_666 . . . ?
Cu1 O3 C19 C16 -174.3(10) 5_666 . . . ?
Cu1 O4 C19 O3 -5(3) . . . . ?
Cu1 O4 C19 C16 175.6(10) . . . . ?
Cu1 O5 C20 N2 -176(2) . . . . ?
N1 C2 C3 C3 177.0(14) . . . 2_556 ?
N1 C4 C5 C6 40(2) . . . . ?
N1 C4 C5 C10 -144(2) . . . . ?
N1 C12 C13 C14 -123.0(16) . . . . ?
N1 C12 C13 C18 58(2) . . . . ?
C1 C1 C2 N1 -176.3(15) 2_556 . . . ?
C1 C1 C2 C3 58(2) 2_556 . . . ?
C1 C2 C3 C3 -56(2) . . . 2_556 ?
C2 N1 C4 C5 67.2(18) . . . . ?
C2 N1 C12 C13 -166.6(13) . . . . ?
C4 N1 C2 C1 79.0(17) . . . . ?
C4 N1 C2 C3 -155.7(14) . . . . ?
C4 N1 C12 C13 64.2(17) . . . . ?
C4 C5 C6 C7 -177(2) . . . . ?
C4 C5 C10 C9 176(2) . . . . ?
C5 C6 C7 C8 -3(4) . . . . ?
C6 C5 C10 C9 -7(4) . . . . ?
C6 C7 C8 C9 -1(4) . . . . ?
C6 C7 C8 C11 -179.0(19) . . . . ?
C7 C8 C9 C10 0(4) . . . . ?
C7 C8 C11 O1 7(2) . . . . ?
C7 C8 C11 O2 -172.2(16) . . . . ?
C8 C9 C10 C5 4(5) . . . . ?
C9 C8 C11 O1 -171(2) . . . . ?
C9 C8 C11 O2 10(3) . . . . ?
C10 C5 C6 C7 6(3) . . . . ?
C11 C8 C9 C10 178(2) . . . . ?
C12 N1 C2 C1 -49.4(19) . . . . ?
C12 N1 C2 C3 75.9(18) . . . . ?
C12 N1 C4 C5 -162.6(13) . . . . ?
C12 C13 C14 C15 177.7(15) . . . . ?
C12 C13 C18 C17 178.9(17) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C13 C18 C17 0(3) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C14 C15 C16 C19 -175.8(15) . . . . ?
C15 C16 C17 C18 -4(3) . . . . ?
C15 C16 C19 O3 177.3(15) . . . . ?
C15 C16 C19 O4 -3(2) . . . . ?
C16 C17 C18 C13 3(3) . . . . ?
C17 C16 C19 O3 1(3) . . . . ?
C17 C16 C19 O4 -179.9(17) . . . . ?
C18 C13 C14 C15 -4(3) . . . . ?
C19 C16 C17 C18 172.5(16) . . . . ?
C21 N2 C20 O5 3(4) . . . . ?
C22 N2 C20 O5 -177(3) . . . . ?
