#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:06:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241808.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_7241808
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_sum            'C46 H44 Cu2 N2 O10'
_chemical_formula_weight         911.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-24 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.159(2)
_cell_length_b                   31.183(6)
_cell_length_c                   12.689(3)
_cell_measurement_reflns_used    75883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.269
_cell_measurement_theta_min      1.733
_cell_volume                     4811.1(17)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75883
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.269
_diffrn_reflns_theta_min         1.733
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.7464
_exptl_transmission_factor_min   0.3964
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         7037
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.2624
_refine_ls_R_factor_gt           0.1657
_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          0.4227
_refine_ls_wR_factor_ref         0.4812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2302
_reflns_number_total             7037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           11
_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        4811.1(16)
_cod_database_code               7241808
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
N1 N 0.1554(3) 0.51847(13) 0.8343(3) 0.0986(11) Uani 1 1 d . . . . .
C4 C 0.3802(5) 0.6310(2) 0.6593(7) 0.131(2) Uani 1 1 d . . . . .
C5 C 0.3014(7) 0.6097(2) 0.5900(6) 0.147(2) Uani 1 1 d . . . . .
H5 H 0.309574 0.611654 0.515703 0.176 Uiso 1 1 calc R U . . .
C6 C 0.2164(6) 0.58715(19) 0.6318(5) 0.1280(19) Uani 1 1 d . . . . .
H6 H 0.164123 0.574053 0.586429 0.154 Uiso 1 1 calc R U . . .
C7 C 0.2053(4) 0.58308(19) 0.7388(5) 0.1112(16) Uani 1 1 d . . . . .
C8 C 0.2764(6) 0.6030(2) 0.8014(6) 0.136(2) Uani 1 1 d . . . . .
H8 H 0.269246 0.600731 0.875779 0.164 Uiso 1 1 calc R U . . .
C9 C 0.3609(6) 0.6269(3) 0.7581(6) 0.143(2) Uani 1 1 d . . . . .
H9 H 0.408483 0.641505 0.805485 0.171 Uiso 1 1 calc R U . . .
C10 C 0.1120(4) 0.55661(17) 0.7849(4) 0.1090(15) Uani 1 1 d . . . . .
H10A H 0.071428 0.573871 0.837591 0.131 Uiso 1 1 calc R U . . .
H10B H 0.060031 0.548448 0.728286 0.131 Uiso 1 1 calc R U . . .
C11 C 0.0877(3) 0.50026(16) 0.9205(3) 0.0975(14) Uani 1 1 d . . . . .
C12 C 0.0942(4) 0.52837(18) 1.0189(4) 0.1027(14) Uani 1 1 d . . . . .
H12A H 0.172173 0.532736 1.038590 0.123 Uiso 1 1 calc R U . . .
H12B H 0.061469 0.556792 1.003823 0.123 Uiso 1 1 calc R U . . .
C13 C -0.0334(3) 0.49245(18) 0.8903(4) 0.1036(14) Uani 1 1 d . . . . .
H13A H -0.068810 0.520074 0.872254 0.124 Uiso 1 1 calc R U . . .
H13B H -0.036911 0.473621 0.827536 0.124 Uiso 1 1 calc R U . . .
C14 C 0.1855(5) 0.4883(2) 0.7541(4) 0.1177(17) Uani 1 1 d . . . . .
H14A H 0.219131 0.504076 0.694546 0.141 Uiso 1 1 calc R U . . .
H14B H 0.117996 0.474206 0.727532 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2652(5) 0.4540(2) 0.7912(5) 0.1198(18) Uani 1 1 d . . . . .
C16 C 0.2597(7) 0.4135(2) 0.7386(7) 0.147(2) Uani 1 1 d . . . . .
H16 H 0.203124 0.407755 0.688854 0.177 Uiso 1 1 calc R U . . .
C17 C 0.3377(8) 0.3831(3) 0.7615(9) 0.173(3) Uani 1 1 d . . . . .
H17 H 0.335724 0.356426 0.725148 0.208 Uiso 1 1 calc R U . . .
C18 C 0.4153(8) 0.3896(3) 0.8322(9) 0.171(4) Uani 1 1 d . . . . .
C19 C 0.4178(6) 0.4300(4) 0.8852(6) 0.163(3) Uani 1 1 d . . . . .
H19 H 0.472424 0.434631 0.937539 0.195 Uiso 1 1 calc R U . . .
C20 C 0.3444(5) 0.4626(2) 0.8637(5) 0.129(2) Uani 1 1 d . . . . .
H20 H 0.349021 0.489671 0.897853 0.155 Uiso 1 1 calc R U . . .
Cu1A Cu 0.6827(4) 0.750000 0.3350(5) 0.1655(17) Uani 0.5 2 d S T P A 1
O1A O 0.5810(8) 0.7051(3) 0.3802(7) 0.146(3) Uiso 0.5 1 d D . P A 1
C1A C 0.5828(9) 0.6943(4) 0.4769(8) 0.111(3) Uiso 0.5 1 d D . P A 1
Cu2A Cu 0.7495(4) 0.750000 0.5196(6) 0.172(2) Uani 0.5 2 d S T P A 1
O2A O 0.6419(10) 0.7058(4) 0.5520(10) 0.155(3) Uiso 0.5 1 d D . P A 1
C2A C 0.4852(10) 0.6641(4) 0.5018(10) 0.131(4) Uiso 0.5 1 d D . P A 1
H2A H 0.443734 0.652024 0.445723 0.157 Uiso 0.5 1 calc R U P A 1
O3A O 0.7000(11) 0.2939(5) 0.8192(11) 0.188(5) Uiso 0.5 1 d D . P B 1
C3A C 0.4590(11) 0.6551(4) 0.6006(10) 0.118(4) Uiso 0.5 1 d D . P A 1
H3A H 0.508354 0.669159 0.647262 0.142 Uiso 0.5 1 calc R U P A 1
O4A O 0.6399(13) 0.2964(5) 1.0016(13) 0.192(5) Uiso 0.5 1 d D . P B 1
O5A O 0.617(2) 0.750000 0.155(2) 0.258(10) Uiso 0.5 2 d S . P A 1
O6A O 0.8264(14) 0.750000 0.6618(14) 0.146(5) Uiso 0.5 2 d S . P A 1
C21A C 0.5193(14) 0.3652(5) 0.8980(15) 0.149(5) Uiso 0.5 1 d D . P B 1
H21A H 0.543967 0.374815 0.965073 0.179 Uiso 0.5 1 calc R U P B 1
C22A C 0.5636(15) 0.3321(5) 0.8495(15) 0.191(6) Uiso 0.5 1 d D . P B 1
H22A H 0.544227 0.327022 0.778071 0.229 Uiso 0.5 1 calc R U P B 1
C23A C 0.6458(17) 0.3008(7) 0.9034(13) 0.149(7) Uiso 0.5 1 d D . P B 1
Cu1B Cu 0.7242(3) 0.750000 0.3936(4) 0.1349(14) Uani 0.5 2 d S T P A 2
O1B O 0.6229(9) 0.7072(3) 0.4289(9) 0.151(3) Uiso 0.5 1 d D . P A 2
C1B C 0.6188(11) 0.6954(4) 0.5219(9) 0.113(3) Uiso 0.5 1 d D . P A 2
Cu2B Cu 0.7792(3) 0.750000 0.5861(4) 0.1275(14) Uani 0.5 2 d S T P A 2
O2B O 0.6684(10) 0.7065(4) 0.6051(9) 0.160(4) Uiso 0.5 1 d D . P A 2
C2B C 0.5233(13) 0.6643(5) 0.5453(12) 0.155(5) Uiso 0.5 1 d D . P A 2
H2B H 0.489358 0.650851 0.486567 0.186 Uiso 0.5 1 calc R U P A 2
O3B O 0.6642(12) 0.2967(5) 0.8766(11) 0.147(4) Uiso 0.5 1 d D . P B 2
C3B C 0.4844(13) 0.6547(5) 0.6400(11) 0.130(4) Uiso 0.5 1 d D . P A 2
H3B H 0.525920 0.663518 0.699535 0.156 Uiso 0.5 1 calc R U P A 2
O4B O 0.6136(8) 0.2952(3) 1.0585(8) 0.138(3) Uiso 0.5 1 d D . P B 2
O5B O 0.6760(17) 0.750000 0.2160(17) 0.186(6) Uiso 0.5 2 d S . P A 2
O6B O 0.8107(13) 0.750000 0.7561(12) 0.158(4) Uiso 0.5 2 d S . P A 2
C21B C 0.4909(9) 0.3536(4) 0.8455(9) 0.111(3) Uiso 0.5 1 d D . P B 2
H21B H 0.510427 0.337064 0.785515 0.133 Uiso 0.5 1 calc R U P B 2
C22B C 0.5333(10) 0.3433(5) 0.9384(9) 0.137(4) Uiso 0.5 1 d D . P B 2
H22B H 0.510950 0.360178 0.997003 0.164 Uiso 0.5 1 calc R U P B 2
C23B C 0.6157(10) 0.3066(4) 0.9608(9) 0.123(4) Uiso 0.5 1 d D . P B 2
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
C14 N1 C10 109.0(4) . . ?
C14 N1 C11 114.5(4) . . ?
C10 N1 C11 115.7(4) . . ?
C9 C4 C3A 133.3(9) . . ?
C9 C4 C5 115.1(6) . . ?
C3A C4 C5 111.4(8) . . ?
C9 C4 C3B 111.6(9) . . ?
C5 C4 C3B 133.3(9) . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 C10 120.6(6) . . ?
C6 C7 C10 120.4(6) . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 125.3(7) . . ?
C4 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
N1 C10 C7 110.0(4) . . ?
N1 C10 H10A 109.7 . . ?
C7 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C12 110.8(4) . . ?
N1 C11 C13 114.0(4) . . ?
C12 C11 C13 110.1(4) . . ?
C13 C12 C11 110.5(4) 5_567 . ?
C13 C12 H12A 109.5 5_567 . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 5_567 . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C11 110.2(4) 5_567 . ?
C12 C13 H13A 109.6 5_567 . ?
C11 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 5_567 . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N1 C14 C15 113.9(5) . . ?
N1 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 121.6(6) . . ?
C20 C15 C14 121.6(6) . . ?
C16 C15 C14 116.6(7) . . ?
C17 C16 C15 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 122.1(10) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 118.2(8) . . ?
C17 C18 C21B 114.2(11) . . ?
C19 C18 C21B 127.5(12) . . ?
C17 C18 C21A 143.1(11) . . ?
C19 C18 C21A 98.5(10) . . ?
C20 C19 C18 122.9(8) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C15 C20 C19 116.5(8) . . ?
C15 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
O1A Cu1A O1A 91.6(6) 8_575 . ?
O1A Cu1A O3A 89.4(5) 8_575 7_765 ?
O1A Cu1A O3A 167.8(6) . 7_765 ?
O1A Cu1A O3A 167.8(6) 8_575 2_664 ?
O1A Cu1A O3A 89.4(5) . 2_664 ?
O3A Cu1A O3A 87.0(8) 7_765 2_664 ?
O1A Cu1A O5A 93.9(5) 8_575 . ?
O1A Cu1A O5A 93.9(5) . . ?
O3A Cu1A O5A 98.2(6) 7_765 . ?
O3A Cu1A O5A 98.2(6) 2_664 . ?
O1A Cu1A Cu2A 86.0(4) 8_575 . ?
O1A Cu1A Cu2A 86.0(4) . . ?
O3A Cu1A Cu2A 81.9(4) 7_765 . ?
O3A Cu1A Cu2A 81.9(4) 2_664 . ?
O5A Cu1A Cu2A 179.8(7) . . ?
C1A O1A Cu1A 117.5(8) . . ?
O2A C1A O1A 132.2(11) . . ?
O2A C1A C2A 117.5(10) . . ?
O1A C1A C2A 110.1(9) . . ?
O2A Cu2A O2A 90.3(8) . 8_575 ?
O2A Cu2A O4A 174.3(7) . 7_765 ?
O2A Cu2A O4A 87.9(7) 8_575 7_765 ?
O2A Cu2A O4A 87.9(7) . 2_664 ?
O2A Cu2A O4A 174.3(7) 8_575 2_664 ?
O4A Cu2A O4A 93.4(9) 7_765 2_664 ?
O2A Cu2A O6A 97.0(5) . . ?
O2A Cu2A O6A 97.0(5) 8_575 . ?
O4A Cu2A O6A 77.9(6) 7_765 . ?
O4A Cu2A O6A 77.9(6) 2_664 . ?
O2A Cu2A Cu1A 88.8(4) . . ?
O2A Cu2A Cu1A 88.8(4) 8_575 . ?
O4A Cu2A Cu1A 96.5(5) 7_765 . ?
O4A Cu2A Cu1A 96.5(5) 2_664 . ?
O6A Cu2A Cu1A 171.8(5) . . ?
O2A Cu2A C23A 91.0(8) . 2_664 ?
O2A Cu2A C23A 155.9(6) 8_575 2_664 ?
O4A Cu2A C23A 92.8(8) 7_765 2_664 ?
O4A Cu2A C23A 29.6(4) 2_664 2_664 ?
O6A Cu2A C23A 106.8(5) . 2_664 ?
Cu1A Cu2A C23A 67.1(4) . 2_664 ?
O2A Cu2A C23A 155.9(6) . 7_765 ?
O2A Cu2A C23A 91.0(8) 8_575 7_765 ?
O4A Cu2A C23A 29.6(4) 7_765 7_765 ?
O4A Cu2A C23A 92.8(8) 2_664 7_765 ?
O6A Cu2A C23A 106.8(5) . 7_765 ?
Cu1A Cu2A C23A 67.1(4) . 7_765 ?
C23A Cu2A C23A 78.2(12) 2_664 7_765 ?
C1A O2A Cu2A 115.4(9) . . ?
C3A C2A C1A 120.4(12) . . ?
C3A C2A H2A 119.8 . . ?
C1A C2A H2A 119.8 . . ?
C23A O3A Cu1A 113.8(11) . 2_665 ?
C2A C3A C4 140.2(12) . . ?
C2A C3A H3A 109.9 . . ?
C4 C3A H3A 109.9 . . ?
C23A O4A Cu2A 98.9(12) . 2_665 ?
C22A C21A C18 115.2(17) . . ?
C22A C21A H21A 122.4 . . ?
C18 C21A H21A 122.4 . . ?
C21A C22A C23A 123.4(19) . . ?
C21A C22A H22A 118.3 . . ?
C23A C22A H22A 118.3 . . ?
O4A C23A O3A 147.5(17) . . ?
O4A C23A C22A 117.9(17) . . ?
O3A C23A C22A 94.0(12) . . ?
O4A C23A Cu2A 51.4(10) . 2_665 ?
O3A C23A Cu2A 97.1(10) . 2_665 ?
C22A C23A Cu2A 168.5(12) . 2_665 ?
O1B Cu1B O5B 93.8(5) . . ?
O1B Cu1B O5B 93.8(5) 8_575 . ?
O3B Cu1B O5B 93.8(5) 7_765 . ?
O3B Cu1B O5B 93.8(5) 2_664 . ?
O1B Cu1B Cu2B 86.7(4) . . ?
O1B Cu1B Cu2B 86.7(4) 8_575 . ?
O3B Cu1B Cu2B 85.7(4) 7_765 . ?
O3B Cu1B Cu2B 85.7(4) 2_664 . ?
O5B Cu1B Cu2B 179.3(5) . . ?
C1B O1B Cu1B 117.8(9) . . ?
O1B C1B O2B 134.2(12) . . ?
O1B C1B C2B 113.6(11) . . ?
O2B C1B C2B 111.7(11) . . ?
O2B Cu2B O4B 176.2(5) . 7_765 ?
O2B Cu2B O4B 88.9(5) 8_575 7_765 ?
O2B Cu2B O6B 90.0(4) . . ?
O2B Cu2B O6B 90.0(4) 8_575 . ?
O4B Cu2B O6B 93.4(5) 7_765 . ?
O4B Cu2B O6B 93.4(5) 2_664 . ?
O2B Cu2B Cu1B 86.3(4) . . ?
O2B Cu2B Cu1B 86.3(4) 8_575 . ?
O4B Cu2B Cu1B 90.2(3) 7_765 . ?
O4B Cu2B Cu1B 90.2(3) 2_664 . ?
O6B Cu2B Cu1B 174.8(5) . . ?
C1B O2B Cu2B 114.9(8) . . ?
C3B C2B C1B 125.9(14) . . ?
C3B C2B H2B 117.1 . . ?
C1B C2B H2B 117.1 . . ?
C2B C3B C4 124.5(14) . . ?
C2B C3B H3B 117.7 . . ?
C4 C3B H3B 117.7 . . ?
C22B C21B C18 122.2(12) . . ?
C22B C21B H21B 118.9 . . ?
C18 C21B H21B 118.9 . . ?
C21B C22B C23B 126.4(12) . . ?
C21B C22B H22B 116.8 . . ?
C23B C22B H22B 116.8 . . ?
O3B C23B O4B 139.3(12) . . ?
O3B C23B C22B 109.2(10) . . ?
O4B C23B C22B 111.5(10) . . ?
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
N1 C14 1.433(7) . ?
N1 C10 1.444(6) . ?
N1 C11 1.482(6) . ?
C4 C9 1.282(9) . ?
C4 C3A 1.428(13) . ?
C4 C5 1.461(10) . ?
C4 C3B 1.486(16) . ?
C5 C6 1.358(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.328(9) . ?
C7 C10 1.520(7) . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(7) . ?
C11 C13 1.540(6) . ?
C12 C13 1.515(6) 5_567 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.359(9) . ?
C15 C16 1.431(10) . ?
C16 C17 1.373(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.318(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(13) . ?
C18 C21B 1.460(14) . ?
C18 C21A 1.70(2) . ?
C19 C20 1.380(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Cu1A O1A 1.954(10) 8_575 ?
Cu1A O1A 1.954(10) . ?
Cu1A O3A 1.987(14) 7_765 ?
Cu1A O3A 1.987(14) 2_664 ?
Cu1A O5A 2.42(3) . ?
Cu1A Cu2A 2.479(9) . ?
O1A C1A 1.273(9) . ?
C1A O2A 1.246(9) . ?
C1A C2A 1.546(9) . ?
Cu2A O2A 1.946(13) . ?
Cu2A O2A 1.946(13) 8_575 ?
Cu2A O4A 1.987(17) 7_765 ?
Cu2A O4A 1.987(17) 2_664 ?
Cu2A O6A 2.032(18) . ?
Cu2A C23A 2.510(18) 2_664 ?
Cu2A C23A 2.510(18) 7_765 ?
C2A C3A 1.324(9) . ?
C2A H2A 0.9500 . ?
O3A C23A 1.273(10) . ?
C3A H3A 0.9500 . ?
O4A C23A 1.256(9) . ?
C21A C22A 1.318(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.555(10) . ?
C22A H22A 0.9500 . ?
Cu1B O1B 1.870(11) . ?
Cu1B O1B 1.870(11) 8_575 ?
Cu1B O3B 2.002(13) 7_765 ?
Cu1B O3B 2.002(13) 2_664 ?
Cu1B O5B 2.33(2) . ?
Cu1B Cu2B 2.532(7) . ?
O1B C1B 1.237(8) . ?
C1B O2B 1.264(9) . ?
C1B C2B 1.542(9) . ?
Cu2B O2B 1.927(12) . ?
Cu2B O2B 1.927(12) 8_575 ?
Cu2B O4B 1.953(10) 7_765 ?
Cu2B O4B 1.953(10) 2_664 ?
Cu2B O6B 2.190(15) . ?
C2B C3B 1.326(9) . ?
C2B H2B 0.9500 . ?
O3B C23B 1.259(9) . ?
C3B H3B 0.9500 . ?
O4B C23B 1.289(9) . ?
C21B C22B 1.327(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.549(9) . ?
C22B H22B 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
C9 C4 C5 C6 -0.9(10) . . . . ?
C3A C4 C5 C6 -176.4(8) . . . . ?
C3B C4 C5 C6 174.4(10) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
C5 C6 C7 C8 2.7(9) . . . . ?
C5 C6 C7 C10 -178.1(6) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C10 C7 C8 C9 180.0(6) . . . . ?
C3A C4 C9 C8 177.2(10) . . . . ?
C5 C4 C9 C8 2.9(11) . . . . ?
C3B C4 C9 C8 -173.4(9) . . . . ?
C7 C8 C9 C4 -2.2(12) . . . . ?
C14 N1 C10 C7 -75.8(5) . . . . ?
C11 N1 C10 C7 153.6(4) . . . . ?
C8 C7 C10 N1 -69.2(7) . . . . ?
C6 C7 C10 N1 111.5(6) . . . . ?
C14 N1 C11 C12 159.4(4) . . . . ?
C10 N1 C11 C12 -72.6(5) . . . . ?
C14 N1 C11 C13 -75.7(5) . . . . ?
C10 N1 C11 C13 52.3(6) . . . . ?
N1 C11 C12 C13 -174.8(3) . . . 5_567 ?
C13 C11 C12 C13 58.1(6) . . . 5_567 ?
N1 C11 C13 C12 176.9(4) . . . 5_567 ?
C12 C11 C13 C12 -57.9(6) . . . 5_567 ?
C10 N1 C14 C15 160.7(5) . . . . ?
C11 N1 C14 C15 -68.0(6) . . . . ?
N1 C14 C15 C20 -34.5(7) . . . . ?
N1 C14 C15 C16 151.3(5) . . . . ?
C20 C15 C16 C17 -1.0(9) . . . . ?
C14 C15 C16 C17 173.1(6) . . . . ?
C15 C16 C17 C18 1.9(12) . . . . ?
C16 C17 C18 C19 -0.7(13) . . . . ?
C16 C17 C18 C21B -179.8(8) . . . . ?
C16 C17 C18 C21A 172.8(12) . . . . ?
C17 C18 C19 C20 -1.6(12) . . . . ?
C21B C18 C19 C20 177.4(7) . . . . ?
C21A C18 C19 C20 -177.6(7) . . . . ?
C16 C15 C20 C19 -1.1(8) . . . . ?
C14 C15 C20 C19 -174.9(5) . . . . ?
C18 C19 C20 C15 2.4(9) . . . . ?
Cu1A O1A C1A O2A -3.4(18) . . . . ?
Cu1A O1A C1A C2A 170.7(8) . . . . ?
O1A C1A O2A Cu2A 2.4(19) . . . . ?
C2A C1A O2A Cu2A -171.4(9) . . . . ?
O2A C1A C2A C3A 7.4(18) . . . . ?
O1A C1A C2A C3A -167.7(12) . . . . ?
C1A C2A C3A C4 179.1(14) . . . . ?
C9 C4 C3A C2A -175.6(15) . . . . ?
C5 C4 C3A C2A -1(2) . . . . ?
C17 C18 C21A C22A 26(2) . . . . ?
C19 C18 C21A C22A -159.9(14) . . . . ?
C18 C21A C22A C23A -169.4(15) . . . . ?
Cu2A O4A C23A O3A -17(4) 2_665 . . . ?
Cu2A O4A C23A C22A 174.6(17) 2_665 . . . ?
Cu1A O3A C23A O4A 15(4) 2_665 . . . ?
Cu1A O3A C23A C22A -175.3(11) 2_665 . . . ?
Cu1A O3A C23A Cu2A 1.7(13) 2_665 . . 2_665 ?
C21A C22A C23A O4A 27(3) . . . . ?
C21A C22A C23A O3A -146.7(18) . . . . ?
C21A C22A C23A Cu2A 48(9) . . . 2_665 ?
O1B Cu1B O1B C1B -86.7(11) 8_575 . . . ?
O3B Cu1B O1B C1B 85.8(11) 2_664 . . . ?
O5B Cu1B O1B C1B 179.5(10) . . . . ?
Cu2B Cu1B O1B C1B 0.0(10) . . . . ?
Cu1B O1B C1B O2B 2(2) . . . . ?
Cu1B O1B C1B C2B 172.8(10) . . . . ?
O1B C1B O2B Cu2B -2(2) . . . . ?
C2B C1B O2B Cu2B -173.8(10) . . . . ?
O1B C1B C2B C3B -163.3(16) . . . . ?
O2B C1B C2B C3B 10(2) . . . . ?
C1B C2B C3B C4 168.3(14) . . . . ?
C9 C4 C3B C2B -178.5(14) . . . . ?
C5 C4 C3B C2B 6(2) . . . . ?
C17 C18 C21B C22B -144.4(13) . . . . ?
C19 C18 C21B C22B 36.6(16) . . . . ?
C18 C21B C22B C23B -178.7(12) . . . . ?
Cu1B O3B C23B O4B -2(2) 2_665 . . . ?
Cu1B O3B C23B C22B 179.0(10) 2_665 . . . ?
Cu2B O4B C23B O3B 2(2) 2_665 . . . ?
Cu2B O4B C23B C22B -178.4(9) 2_665 . . . ?
C21B C22B C23B O3B 21(2) . . . . ?
C21B C22B C23B O4B -158.4(14) . . . . ?
