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#$Date: 2024-12-06 17:21:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133776.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_7133776
loop_
_publ_author_name
'Tsoukatos, Steven'
'Maibam, Ashakiran'
'Babarao, Ravichandar'
'Bloch, Witold M.'
_publ_section_title
;
 Topological control in paddlewheel metal-organic cages via ligand
 length variation.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13183
_journal_page_last               13186
_journal_paper_doi               10.1039/d4cc03769c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C165 H145 Cu8 N7 O55, (C3 H7 N O)10, (O1 H2)4'
_chemical_formula_sum            'C195 H223 Cu8 N17 O69'
_chemical_formula_weight         4417.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.340(4)
_cell_length_b                   29.811(6)
_cell_length_c                   19.575(4)
_cell_measurement_reflns_used    31322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      0.67
_cell_volume                     10347(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            174128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_min         1.135
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         23197
_refine_ls_number_restraints     1045
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0871
_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)+(0.1760P)²+7.0336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2733
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18976
_reflns_number_total             23197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03769c2.cif
_cod_data_source_block           1Cu
_cod_depositor_comments
'Adding full bibliography for 7133774--7133778.cif.'
_cod_original_cell_volume        10348(4)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7133776
_shelx_shelxl_version_number     2019/3
_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, y+1/2, -z'
'-x, -y, -z'
'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
Cu1 Cu 0.51320(4) 0.250000 0.94386(3) 0.0660(2) Uani 1 2 d S TU P . .
Cu2 Cu 0.55849(4) 0.250000 0.83343(3) 0.05622(18) Uani 1 2 d DS TU P E .
Cu3 Cu 0.41977(4) 0.250000 0.41643(4) 0.06041(19) Uani 1 2 d S TU P . .
Cu4 Cu 0.29135(4) 0.250000 0.29794(4) 0.0657(2) Uani 1 2 d DS TU P D .
Cu5 Cu 0.78312(3) 0.37651(2) 0.64209(4) 0.07448(19) Uani 1 1 d . U . . .
Cu6 Cu 0.87017(3) 0.44511(2) 0.64605(4) 0.07329(19) Uani 1 1 d . U . . .
O1_1 O 0.7809(2) 0.47095(11) 0.5689(3) 0.1015(12) Uani 1 1 d . U . . .
C1_1 C 0.7216(3) 0.44825(16) 0.5374(4) 0.0856(14) Uani 1 1 d . U . . .
O2_1 O 0.70843(19) 0.41067(11) 0.5599(2) 0.0838(9) Uani 1 1 d . U . . .
C2_1 C 0.6651(3) 0.46576(16) 0.4673(4) 0.0912(15) Uani 1 1 d . U . . .
O3_1 O 0.3369(2) 0.29635(13) 0.26001(19) 0.0897(10) Uani 1 1 d . U . . .
C3_1 C 0.6727(3) 0.50933(18) 0.4448(5) 0.1030(19) Uani 1 1 d . U . . .
H3_1 H 0.710383 0.528065 0.476334 0.124 Uiso 1 1 calc R U . . .
O4_1 O 0.44506(18) 0.29849(10) 0.36226(17) 0.0707(7) Uani 1 1 d . U . . .
C4_1 C 0.6241(4) 0.5244(2) 0.3759(5) 0.116(2) Uani 1 1 d . U . . .
H4_1 H 0.629207 0.553482 0.361316 0.139 Uiso 1 1 calc R U . . .
C5_1 C 0.5666(4) 0.4965(2) 0.3268(4) 0.1027(18) Uani 1 1 d . U . . .
C6_1 C 0.5564(3) 0.45306(18) 0.3507(4) 0.0900(15) Uani 1 1 d . U . . .
C7_1 C 0.6059(3) 0.43918(16) 0.4212(3) 0.0820(13) Uani 1 1 d . U . . .
H7_1 H 0.599006 0.411061 0.438131 0.098 Uiso 1 1 calc R U . . .
C8_1 C 0.5190(6) 0.5104(3) 0.2524(6) 0.146(3) Uani 1 1 d D U . . .
C9_1 C 0.4640(6) 0.4835(3) 0.2055(4) 0.155(4) Uani 1 1 d D U . . .
C10_1 C 0.4511(6) 0.4398(3) 0.2285(4) 0.130(3) Uani 1 1 d . U . . .
C11_1 C 0.4945(4) 0.4253(2) 0.3002(3) 0.0949(16) Uani 1 1 d . U . . .
C12_1 C 0.4785(3) 0.38298(17) 0.3213(3) 0.0817(12) Uani 1 1 d . U . . .
H12_1 H 0.509063 0.371662 0.367958 0.098 Uiso 1 1 calc R U . . .
C13_1 C 0.4186(4) 0.3577(2) 0.2747(3) 0.0947(16) Uani 1 1 d . U . . .
C14_1 C 0.3728(6) 0.3739(3) 0.2049(4) 0.145(4) Uani 1 1 d . U . . .
H14_1 H 0.331090 0.357511 0.174134 0.174 Uiso 1 1 calc R U . . .
C15_1 C 0.3889(7) 0.4137(3) 0.1816(4) 0.171(5) Uani 1 1 d . U . . .
H15_1 H 0.358803 0.424190 0.134231 0.206 Uiso 1 1 calc R U . . .
C16_1 C 0.3988(3) 0.31445(17) 0.3012(3) 0.0756(11) Uani 1 1 d . U . . .
O5_1^a O 0.5361(12) 0.5511(4) 0.2258(12) 0.140(5) Uani 0.541(10) 1 d D U P A 1
O6_1^a O 0.4412(5) 0.4893(3) 0.1340(4) 0.095(3) Uani 0.541(10) 1 d D U P A 1
C17_1^a C 0.3755(10) 0.5164(7) 0.1188(9) 0.120(6) Uani 0.541(10) 1 d D U P A 1
H17A_1^a H 0.341074 0.512266 0.067863 0.180 Uiso 0.541(10) 1 calc R U P A 1
H17B_1^a H 0.390008 0.547395 0.126997 0.180 Uiso 0.541(10) 1 calc R U P A 1
H17C_1^a H 0.351529 0.507740 0.151212 0.180 Uiso 0.541(10) 1 calc R U P A 1
C18_1^a C 0.5990(12) 0.5466(6) 0.2007(12) 0.175(9) Uani 0.541(10) 1 d D U P A 1
H18A_1^a H 0.582985 0.528332 0.156688 0.262 Uiso 0.541(10) 1 calc R U P A 1
H18B_1^a H 0.641491 0.532747 0.239428 0.262 Uiso 0.541(10) 1 calc R U P A 1
H18C_1^a H 0.613212 0.575731 0.189902 0.262 Uiso 0.541(10) 1 calc R U P A 1
O5_1^b O 0.5184(12) 0.5577(5) 0.2446(13) 0.147(7) Uani 0.459(10) 1 d D U P A 2
O6_1^b O 0.3940(8) 0.5075(5) 0.1424(8) 0.125(5) Uani 0.459(10) 1 d D U P A 2
C17_1^b C 0.4098(16) 0.5144(9) 0.0774(12) 0.178(10) Uani 0.459(10) 1 d D U P A 2
H17D_1^b H 0.413025 0.485847 0.056100 0.266 Uiso 0.459(10) 1 calc R U P A 2
H17E_1^b H 0.456804 0.530016 0.091150 0.266 Uiso 0.459(10) 1 calc R U P A 2
H17F_1^b H 0.370090 0.531789 0.041573 0.266 Uiso 0.459(10) 1 calc R U P A 2
C18_1^b C 0.4606(10) 0.5923(6) 0.2241(16) 0.201(14) Uani 0.459(10) 1 d D U P A 2
H18D_1^b H 0.432127 0.591861 0.171205 0.301 Uiso 0.459(10) 1 calc R U P A 2
H18E_1^b H 0.484030 0.621150 0.238725 0.301 Uiso 0.459(10) 1 calc R U P A 2
H18F_1^b H 0.427536 0.586812 0.249001 0.301 Uiso 0.459(10) 1 calc R U P A 2
O1_2 O 0.3714(2) 0.20482(11) 0.45584(19) 0.0809(9) Uani 1 1 d . U . . .
C1_2 C 0.3038(5) 0.1928(3) 0.4186(3) 0.1227(13) Uani 1 1 d . U . . .
O2_2 O 0.2640(3) 0.20438(18) 0.3536(2) 0.1227(13) Uani 1 1 d . U . . .
C2_2 C 0.2705(4) 0.1617(3) 0.4569(3) 0.1227(13) Uani 1 1 d . U . . .
O3_2 O 0.47905(17) 0.20521(11) 0.79066(18) 0.0715(7) Uani 1 1 d . U . . .
C3_2 C 0.2963(3) 0.16207(14) 0.5332(2) 0.0703(11) Uani 1 1 d . U . . .
H3_2 H 0.337629 0.179802 0.560742 0.084 Uiso 1 1 calc R U . . .
O4_2 O 0.4417(2) 0.20432(18) 0.88408(17) 0.1149(17) Uani 1 1 d . U . . .
C4_2 C 0.2614(2) 0.13611(12) 0.5705(2) 0.0603(8) Uani 1 1 d . U . . .
O5_2 O 0.1472(2) 0.06035(14) 0.67319(18) 0.0903(11) Uani 1 1 d . U . . .
C5_2 C 0.1990(3) 0.10880(13) 0.5272(2) 0.0660(10) Uani 1 1 d . U . . .
O6_2 O 0.09986(17) 0.05786(9) 0.51833(17) 0.0671(7) Uani 1 1 d . U . . .
C6_2 C 0.1748(4) 0.1081(2) 0.4498(3) 0.104(2) Uani 1 1 d . U . . .
H6_2 H 0.134882 0.089566 0.421670 0.124 Uiso 1 1 calc R U . . .
C7_2 C 0.2088(5) 0.1342(3) 0.4145(3) 0.139(3) Uani 1 1 d . U . . .
H7_2 H 0.191304 0.133747 0.362800 0.166 Uiso 1 1 calc R U . . .
C8_2 C 0.1610(2) 0.08287(12) 0.5633(2) 0.0603(8) Uani 1 1 d . U . . .
C9_2 C 0.1828(3) 0.08517(15) 0.6382(2) 0.0694(10) Uani 1 1 d . U . . .
C10_2 C 0.2450(3) 0.11241(18) 0.6831(2) 0.0776(12) Uani 1 1 d . U . . .
C11_2 C 0.2865(2) 0.13749(13) 0.6510(2) 0.0589(8) Uani 1 1 d . U . . .
C12_2 C 0.3491(2) 0.16221(13) 0.6974(2) 0.0613(8) Uani 1 1 d . U . . .
H12_2 H 0.378042 0.177267 0.676482 0.074 Uiso 1 1 calc R U . . .
C13_2 C 0.3692(3) 0.16495(19) 0.7731(3) 0.0852(15) Uani 1 1 d . U . . .
C14_2 C 0.3266(5) 0.1423(3) 0.8050(3) 0.157(4) Uani 1 1 d . U . . .
H14_2 H 0.338515 0.144882 0.855769 0.188 Uiso 1 1 calc R U . . .
C15_2 C 0.2671(5) 0.1162(3) 0.7615(3) 0.146(4) Uani 1 1 d . U . . .
H15_2 H 0.240197 0.100419 0.783898 0.175 Uiso 1 1 calc R U . . .
C16_2 C 0.4355(3) 0.19334(17) 0.8198(2) 0.0760(12) Uani 1 1 d . U . . .
C17_2 C 0.0748(4) 0.0772(2) 0.6632(4) 0.1010(19) Uani 1 1 d . U . . .
H17A_2 H 0.040343 0.072970 0.612279 0.152 Uiso 1 1 calc R U . . .
H17B_2 H 0.078578 0.108550 0.675090 0.152 Uiso 1 1 calc R U . . .
H17C_2 H 0.056602 0.061295 0.695378 0.152 Uiso 1 1 calc R U . . .
C18_2 C 0.1102(3) 0.01041(14) 0.5271(3) 0.0820(13) Uani 1 1 d . U . . .
H18A_2 H 0.064713 -0.004526 0.495328 0.123 Uiso 1 1 calc R U . . .
H18B_2 H 0.121905 0.002439 0.578029 0.123 Uiso 1 1 calc R U . . .
H18C_2 H 0.150867 0.001442 0.513801 0.123 Uiso 1 1 calc R U . . .
O1_3 O 0.8420(3) 0.46667(13) 0.7249(3) 0.1135(16) Uani 1 1 d . U . . .
C1_3 C 0.8031(3) 0.44375(16) 0.7519(4) 0.0881(15) Uani 1 1 d . U . . .
O2_3 O 0.7642(2) 0.40991(11) 0.7198(2) 0.0789(8) Uani 1 1 d . U . . .
C2_3 C 0.8068(3) 0.45775(17) 0.8256(4) 0.0881(15) Uani 1 1 d . U . . .
O3_3 O 0.62831(18) 0.29704(11) 0.89101(17) 0.0743(8) Uani 1 1 d . U . . .
C3_3 C 0.8486(4) 0.4959(2) 0.8609(4) 0.107(2) Uani 1 1 d . U . . .
H3_3 H 0.869364 0.514178 0.835549 0.128 Uiso 1 1 calc R U . . .
O4_3 O 0.59054(19) 0.29596(11) 0.98511(16) 0.0744(8) Uani 1 1 d . U . . .
C4_3 C 0.8587(4) 0.5062(2) 0.9326(4) 0.108(2) Uani 1 1 d . U . . .
H4_3 H 0.885512 0.531848 0.954909 0.130 Uiso 1 1 calc R U . . .
O5_3 O 0.8240(2) 0.47388(15) 1.1575(2) 0.1033(12) Uani 1 1 d . U . . .
C5_3 C 0.8298(3) 0.47898(19) 0.9725(4) 0.0912(15) Uani 1 1 d . U . . .
O6_3 O 0.8870(3) 0.52596(14) 1.0792(3) 0.1124(14) Uani 1 1 d . U . . .
C6_3 C 0.7851(3) 0.44129(17) 0.9363(3) 0.0826(13) Uani 1 1 d . U . . .
C7_3 C 0.7753(3) 0.43117(16) 0.8629(3) 0.0800(12) Uani 1 1 d . U . . .
H7_3 H 0.747218 0.406154 0.839260 0.096 Uiso 1 1 calc R U . . .
C8_3 C 0.8432(3) 0.48928(19) 1.0473(4) 0.0956(16) Uani 1 1 d . U . . .
C9_3 C 0.8118(3) 0.4641(2) 1.0860(4) 0.0917(15) Uani 1 1 d . U . . .
C10_3 C 0.7655(3) 0.42506(19) 1.0521(3) 0.0862(14) Uani 1 1 d . U . . .
C11_3 C 0.7536(3) 0.41365(18) 0.9777(3) 0.0809(12) Uani 1 1 d . U . . .
C12_3 C 0.7099(3) 0.37499(16) 0.9474(3) 0.0734(11) Uani 1 1 d . U . . .
H12_3 H 0.702279 0.365853 0.899475 0.088 Uiso 1 1 calc R U . . .
C13_3 C 0.6784(3) 0.35073(18) 0.9869(3) 0.0763(11) Uani 1 1 d . U . . .
C14_3 C 0.6923(3) 0.3633(2) 1.0608(3) 0.0906(15) Uani 1 1 d . U . . .
H14_3 H 0.672097 0.346400 1.088271 0.109 Uiso 1 1 calc R U . . .
C15_3 C 0.7347(3) 0.3995(2) 1.0916(3) 0.0946(16) Uani 1 1 d . U . . .
H15_3 H 0.743380 0.407471 1.140277 0.114 Uiso 1 1 calc R U . . .
C16_3 C 0.6290(3) 0.31147(16) 0.9523(2) 0.0695(10) Uani 1 1 d . U . . .
C17_3 C 0.7819(6) 0.5120(3) 1.1637(5) 0.138(3) Uani 1 1 d . U . . .
H17A_3 H 0.788721 0.536294 1.134784 0.207 Uiso 1 1 calc R U . . .
H17B_3 H 0.799451 0.520920 1.214983 0.207 Uiso 1 1 calc R U . . .
H17C_3 H 0.729411 0.504366 1.145492 0.207 Uiso 1 1 calc R U . . .
C18_3 C 0.9638(5) 0.5141(3) 1.1249(6) 0.154(4) Uani 1 1 d . U . . .
H18A_3 H 0.968032 0.482089 1.129923 0.231 Uiso 1 1 calc R U . . .
H18B_3 H 0.978172 0.527501 1.173246 0.231 Uiso 1 1 calc R U . . .
H18C_3 H 0.996282 0.524851 1.102105 0.231 Uiso 1 1 calc R U . . .
C18_4^b C 1.3163(6) 0.2868(4) 0.9237(7) 0.094(4) Uani 0.511(13) 1 d . U P B -2
H18D_4^b H 1.362585 0.303152 0.947000 0.142 Uiso 0.511(13) 1 calc R U P B -2
H18E_4^b H 1.326750 0.255246 0.926756 0.142 Uiso 0.511(13) 1 calc R U P B -2
H18F_4^b H 1.292091 0.295526 0.872280 0.142 Uiso 0.511(13) 1 calc R U P B -2
C18_4^a C 1.3067(15) 0.2996(6) 1.0348(9) 0.189(12) Uani 0.489(13) 1 d . U P B -1
H18A_4^a H 1.347601 0.320080 1.043347 0.283 Uiso 0.489(13) 1 calc R U P B -1
H18B_4^a H 1.276550 0.310014 1.060449 0.283 Uiso 0.489(13) 1 calc R U P B -1
H18C_4^a H 1.326499 0.270417 1.053133 0.283 Uiso 0.489(13) 1 calc R U P B -1
O1_4 O 0.9472(2) 0.40924(10) 0.72193(18) 0.0823(9) Uani 1 1 d . U . . .
C1_4 C 0.9375(3) 0.37039(13) 0.7422(3) 0.0714(11) Uani 1 1 d . U . . .
O2_4 O 0.8740(2) 0.35130(10) 0.7217(2) 0.0883(10) Uani 1 1 d . U . . .
C2_4 C 1.0050(3) 0.34520(15) 0.7924(2) 0.0725(11) Uani 1 1 d . U . . .
C3_4 C 1.0025(3) 0.29949(14) 0.7966(2) 0.0668(9) Uani 1 1 d . U . . .
H3_4 H 0.957077 0.284746 0.770858 0.080 Uiso 1 1 calc R U . . .
C4_4 C 1.0665(3) 0.27431(16) 0.8388(2) 0.0710(10) Uani 1 1 d . U . . .
C5_4 C 1.1343(3) 0.2975(2) 0.8810(3) 0.0866(15) Uani 1 1 d . U . . .
C6_4 C 1.1366(4) 0.3437(3) 0.8782(3) 0.0988(19) Uani 1 1 d . U . . .
H6_4 H 1.180933 0.358771 0.906735 0.119 Uiso 1 1 calc R U . . .
C7_4 C 1.0748(4) 0.3676(2) 0.8342(3) 0.0912(16) Uani 1 1 d . U . . .
H7_4 H 1.077871 0.398643 0.831331 0.109 Uiso 1 1 calc R U . . .
C8_4 C 1.2004(3) 0.2721(3) 0.9250(3) 0.108(2) Uani 1 1 d . U . . .
O9_4 O 1.2648(3) 0.2972(3) 0.9629(2) 0.144(2) Uani 1 1 d . U . . .
C17_5^b C 1.0004(19) 0.2898(6) 0.2652(8) 0.261(15) Uani 0.556(15) 1 d D U P C -2
H17D_5^b H 0.969997 0.315291 0.241207 0.391 Uiso 0.556(15) 1 calc R U P C -2
H17E_5^b H 0.969489 0.263410 0.254073 0.391 Uiso 0.556(15) 1 calc R U P C -2
H17F_5^b H 1.039668 0.286088 0.247409 0.391 Uiso 0.556(15) 1 calc R U P C -2
C17_5^a C 1.1182(9) 0.2805(6) 0.3800(15) 0.186(11) Uani 0.444(15) 1 d D U P C -1
H17A_5^a H 1.120416 0.250923 0.361706 0.280 Uiso 0.444(15) 1 calc R U P C -1
H17B_5^a H 1.137190 0.279886 0.433417 0.280 Uiso 0.444(15) 1 calc R U P C -1
H17C_5^a H 1.148350 0.300549 0.364872 0.280 Uiso 0.444(15) 1 calc R U P C -1
O1_5 O 0.8220(2) 0.35121(10) 0.5710(2) 0.0851(10) Uani 1 1 d . U . . .
C1_5 C 0.8686(3) 0.37099(13) 0.5529(2) 0.0668(9) Uani 1 1 d . U . . .
O2_5 O 0.88963(19) 0.41105(9) 0.56919(17) 0.0698(7) Uani 1 1 d . U . . .
C2_5 C 0.9027(3) 0.34574(14) 0.5082(2) 0.0663(9) Uani 1 1 d . U . . .
O3_5 O 1.0347(3) 0.29719(16) 0.3475(3) 0.1199(16) Uani 1 1 d D U . . .
C3_5 C 0.8974(2) 0.29969(13) 0.5040(2) 0.0625(9) Uani 1 1 d . U . . .
H3_5 H 0.870357 0.285078 0.527365 0.075 Uiso 1 1 calc R U . . .
C4_5 C 0.9310(2) 0.27418(13) 0.4659(2) 0.0614(8) Uani 1 1 d . U . . .
C5_5 C 0.9695(3) 0.29736(16) 0.4279(2) 0.0713(10) Uani 1 1 d . U . . .
C6_5 C 0.9754(4) 0.34447(18) 0.4338(3) 0.0876(15) Uani 1 1 d . U . . .
H6_5 H 1.001309 0.359827 0.410016 0.105 Uiso 1 1 calc R U . . .
C7_5 C 0.9437(3) 0.36786(16) 0.4738(3) 0.0801(13) Uani 1 1 d . U . . .
H7_5 H 0.949458 0.398842 0.478106 0.096 Uiso 1 1 calc R U . . .
C8_5 C 1.0028(3) 0.27272(17) 0.3865(3) 0.0789(12) Uani 1 1 d . U . . .
O1_6 O 0.94324(18) 0.50079(10) 0.65717(19) 0.0731(8) Uani 1 1 d D U . . .
N1_6 N 1.0044(4) 0.56271(17) 0.7091(3) 0.124(2) Uani 1 1 d D U . . .
C1_6 C 0.9456(4) 0.53310(15) 0.6930(3) 0.0874(15) Uani 1 1 d D U . . .
H1_6 H 0.907890 0.538433 0.710123 0.105 Uiso 1 1 calc R U . . .
C2_6 C 1.0630(5) 0.5536(3) 0.6772(5) 0.147(3) Uani 1 1 d D U . . .
H2A_6 H 1.052658 0.525205 0.651891 0.220 Uiso 1 1 calc R U . . .
H2B_6 H 1.112304 0.552881 0.716865 0.220 Uiso 1 1 calc R U . . .
H2C_6 H 1.061022 0.576902 0.642624 0.220 Uiso 1 1 calc R U . . .
C3_6 C 1.0156(9) 0.5986(3) 0.7562(5) 0.209(7) Uani 1 1 d D U . . .
H3A_6 H 1.059753 0.614703 0.759486 0.313 Uiso 1 1 calc R U . . .
H3B_6 H 0.972571 0.618059 0.737375 0.313 Uiso 1 1 calc R U . . .
H3C_6 H 1.022333 0.588005 0.804823 0.313 Uiso 1 1 calc R U . . .
O1_8^a O 0.1881(4) 0.2284(3) 0.2063(4) 0.097(2) Uani 0.5 1 d D U P D -1
N1_8^a N 0.1478(6) 0.1651(4) 0.1244(6) 0.126(4) Uani 0.5 1 d D U P D -1
C1_8^a C 0.1901(8) 0.1866(5) 0.1911(6) 0.110(4) Uani 0.5 1 d D U P D -1
H1_8^a H 0.223492 0.168769 0.228824 0.132 Uiso 0.5 1 calc R U P D -1
C2_8^a C 0.0949(12) 0.1981(7) 0.0675(9) 0.210(12) Uani 0.5 1 d D U P D -1
H2A_8^a H 0.104088 0.227911 0.087831 0.315 Uiso 0.5 1 calc R U P D -1
H2B_8^a H 0.104016 0.197220 0.022771 0.315 Uiso 0.5 1 calc R U P D -1
H2C_8^a H 0.043513 0.189943 0.056240 0.315 Uiso 0.5 1 calc R U P D -1
C3_8^a C 0.1481(13) 0.1205(5) 0.1117(15) 0.28(2) Uani 0.5 1 d D U P D -1
H3A_8^a H 0.114169 0.114122 0.061396 0.418 Uiso 0.5 1 calc R U P D -1
H3B_8^a H 0.198157 0.111278 0.119154 0.418 Uiso 0.5 1 calc R U P D -1
H3C_8^a H 0.132256 0.104598 0.145568 0.418 Uiso 0.5 1 calc R U P D -1
O1_9^a O 0.4850(3) 0.2435(13) 1.0392(3) 0.084(6) Uani 0.5 1 d D U P E -1
N1_9^a N 0.5072(5) 0.2487(9) 1.1602(4) 0.124(4) Uani 0.5 1 d D U P E -1
C1_9^a C 0.5222(6) 0.2567(10) 1.1002(5) 0.100(6) Uani 0.5 1 d D U P E -1
H1_9^a H 0.564681 0.273751 1.106751 0.120 Uiso 0.5 1 calc R U P E -1
C2_9^a C 0.4429(11) 0.2251(8) 1.1559(10) 0.200(12) Uani 0.5 1 d D U P E -1
H2A_9^a H 0.442436 0.222958 1.204596 0.300 Uiso 0.5 1 calc R U P E -1
H2B_9^a H 0.398547 0.240602 1.123167 0.300 Uiso 0.5 1 calc R U P E -1
H2C_9^a H 0.443787 0.195505 1.136833 0.300 Uiso 0.5 1 calc R U P E -1
C3_9^a C 0.5595(13) 0.2643(12) 1.2330(7) 0.230(18) Uani 0.5 1 d D U P E -1
H3A_9^a H 0.540938 0.256045 1.269995 0.346 Uiso 0.5 1 calc R U P E -1
H3B_9^a H 0.607996 0.250756 1.244879 0.346 Uiso 0.5 1 calc R U P E -1
H3C_9^a H 0.564161 0.296325 1.232164 0.346 Uiso 0.5 1 calc R U P E -1
O1_12^a O 0.5876(4) 0.2656(2) 0.7391(3) 0.0811(19) Uani 0.5 1 d D U P E -1
N1_12^a N 0.5522(6) 0.3330(3) 0.6742(5) 0.091(3) Uani 0.5 1 d D U P E -1
C1_12^a C 0.5565(7) 0.2883(3) 0.6791(6) 0.090(3) Uani 0.5 1 d D U P E -1
H1_12^a H 0.534896 0.272223 0.634867 0.108 Uiso 0.5 1 calc R U P E -1
C2_12^a C 0.5816(9) 0.3619(4) 0.7372(6) 0.109(4) Uani 0.5 1 d D U P E -1
H2A_12^a H 0.572433 0.392554 0.721068 0.164 Uiso 0.5 1 calc R U P E -1
H2B_12^a H 0.557419 0.355566 0.770425 0.164 Uiso 0.5 1 calc R U P E -1
H2C_12^a H 0.634937 0.357044 0.762556 0.164 Uiso 0.5 1 calc R U P E -1
C3_12^a C 0.5197(11) 0.3540(6) 0.5997(7) 0.125(5) Uani 0.5 1 d D U P E -1
H3A_12^a H 0.506258 0.331097 0.562184 0.187 Uiso 0.5 1 calc R U P E -1
H3B_12^a H 0.556250 0.373743 0.593946 0.187 Uiso 0.5 1 calc R U P E -1
H3C_12^a H 0.475589 0.370819 0.594614 0.187 Uiso 0.5 1 calc R U P E -1
O1_13^b O 0.7122(4) 0.3213(2) 0.6432(4) 0.085(2) Uani 0.5 1 d D U P F -2
N1_13^b N 0.5739(8) 0.3414(4) 0.6167(8) 0.129(4) Uani 0.5 1 d D U P F -2
C1_13^b C 0.6515(10) 0.3254(5) 0.6427(11) 0.221(12) Uani 0.5 1 d D U P F -2
H1_13^b H 0.655325 0.308142 0.683638 0.265 Uiso 0.5 1 calc R U P F -2
C2_13^b C 0.5542(14) 0.3721(7) 0.5540(14) 0.193(10) Uani 0.5 1 d D U P F -2
H2A_13^b H 0.520882 0.357296 0.509421 0.290 Uiso 0.5 1 calc R U P F -2
H2B_13^b H 0.599115 0.381231 0.548205 0.290 Uiso 0.5 1 calc R U P F -2
H2C_13^b H 0.529472 0.397967 0.562977 0.290 Uiso 0.5 1 calc R U P F -2
C3_13^b C 0.5078(10) 0.3285(6) 0.6298(12) 0.128(5) Uani 0.5 1 d D U P F -2
H3A_13^b H 0.500888 0.296611 0.624128 0.192 Uiso 0.5 1 calc R U P F -2
H3B_13^b H 0.464155 0.343389 0.594422 0.192 Uiso 0.5 1 calc R U P F -2
H3C_13^b H 0.514582 0.336965 0.679360 0.192 Uiso 0.5 1 calc R U P F -2
O1_14^c O 0.5313(3) 0.2484(6) 0.5048(4) 0.104(3) Uani 0.5 1 d D U P G -3
N1_14^c N 0.6378(6) 0.2598(7) 0.4777(6) 0.133(7) Uani 0.5 1 d D U P G -3
C1_14^c C 0.5899(6) 0.2364(5) 0.5040(7) 0.114(6) Uani 0.5 1 d D U P G -3
H1_14^c H 0.605986 0.207892 0.523046 0.137 Uiso 0.5 1 calc R U P G -3
C2_14^c C 0.6300(11) 0.3031(6) 0.4441(9) 0.145(6) Uani 0.5 1 d D U P G -3
H2A_14^c H 0.672930 0.309117 0.432620 0.218 Uiso 0.5 1 calc R U P G -3
H2B_14^c H 0.584981 0.303810 0.399031 0.218 Uiso 0.5 1 calc R U P G -3
H2C_14^c H 0.626671 0.325490 0.477904 0.218 Uiso 0.5 1 calc R U P G -3
C3_14^c C 0.7045(9) 0.2334(9) 0.4909(11) 0.203(16) Uani 0.5 1 d D U P G -3
H3A_14^c H 0.737129 0.249341 0.473089 0.304 Uiso 0.5 1 calc R U P G -3
H3B_14^c H 0.730572 0.227937 0.543414 0.304 Uiso 0.5 1 calc R U P G -3
H3C_14^c H 0.690288 0.205280 0.465143 0.304 Uiso 0.5 1 calc R U P G -3
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'
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'
Cu Cu 0.3201 1.2651 '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
O4_3 Cu1 O4_3_$1 89.3(2) . 4_565 ?
O4_3 Cu1 O4_2 167.66(14) . . ?
O4_3 Cu1 O4_2 90.0(2) 4_565 . ?
O4_3 Cu1 O4_2_$1 90.0(2) . 4_565 ?
O4_3 Cu1 O4_2_$1 167.65(14) 4_565 4_565 ?
O4_2 Cu1 O4_2_$1 88.0(3) . 4_565 ?
O4_3 Cu1 O1_9^a 97.0(7) . . ?
O4_3 Cu1 O1_9^a 89.7(7) 4_565 . ?
O4_2 Cu1 O1_9^a 95.3(7) . . ?
O4_2 Cu1 O1_9^a 102.6(7) 4_565 . ?
O4_3 Cu1 Cu2 83.60(9) . . ?
O4_3 Cu1 Cu2 83.60(9) 4_565 . ?
O4_2 Cu1 Cu2 84.07(11) . . ?
O4_2 Cu1 Cu2 84.07(11) 4_565 . ?
O1_9^a Cu1 Cu2 173.3(8) . . ?
O3_2 Cu2 O3_2 86.2(2) 4_565 . ?
O3_2 Cu2 O3_3 90.05(15) 4_565 . ?
O3_2 Cu2 O3_3 168.04(13) . . ?
O3_2 Cu2 O3_3_$1 168.05(13) 4_565 4_565 ?
O3_2 Cu2 O3_3_$1 90.05(15) . 4_565 ?
O3_3 Cu2 O3_3_$1 91.3(2) . 4_565 ?
O3_2 Cu2 O1_12^a 85.2(2) 4_565 . ?
O3_2 Cu2 O1_12^a 102.0(2) . . ?
O3_3 Cu2 O1_12^a 89.00(19) . . ?
O3_3 Cu2 O1_12^a 106.7(2) 4_565 . ?
O3_2 Cu2 Cu1 83.66(10) 4_565 . ?
O3_2 Cu2 Cu1 83.66(10) . . ?
O3_3 Cu2 Cu1 84.65(9) . . ?
O3_3 Cu2 Cu1 84.65(9) 4_565 . ?
O1_12^a Cu2 Cu1 167.15(17) . . ?
O1_2 Cu3 O1_2 86.6(2) 4_565 . ?
O1_2 Cu3 O4_1_$1 167.29(16) 4_565 4_565 ?
O1_2 Cu3 O4_1_$1 88.14(13) . 4_565 ?
O1_2 Cu3 O4_1 88.14(13) 4_565 . ?
O1_2 Cu3 O4_1 167.30(16) . . ?
O4_1 Cu3 O4_1 94.63(18) 4_565 . ?
O1_2 Cu3 O1_14^c 100.4(3) 4_565 . ?
O1_2 Cu3 O1_14^c 98.6(5) . . ?
O4_1 Cu3 O1_14^c 91.8(3) 4_565 . ?
O4_1 Cu3 O1_14^c 93.7(5) . . ?
O1_2 Cu3 Cu4 85.22(12) 4_565 . ?
O1_2 Cu3 Cu4 85.22(12) . . ?
O4_1 Cu3 Cu4 82.84(10) 4_565 . ?
O4_1 Cu3 Cu4 82.84(10) . . ?
O1_14^c Cu3 Cu4 173.37(15) . . ?
O3_1 Cu4 O3_1 90.9(3) 4_565 . ?
O3_1 Cu4 O2_2 89.0(2) 4_565 . ?
O3_1 Cu4 O2_2 168.64(18) . . ?
O3_1 Cu4 O2_2_$1 168.63(18) 4_565 4_565 ?
O3_1 Cu4 O2_2_$1 89.0(2) . 4_565 ?
O2_2 Cu4 O2_2_$1 88.8(3) . 4_565 ?
O3_1 Cu4 O1_8^a 83.2(3) 4_565 . ?
O3_1 Cu4 O1_8^a 107.6(2) . . ?
O2_2 Cu4 O1_8^a 83.7(2) . . ?
O2_2 Cu4 O1_8^a 107.6(3) 4_565 . ?
O3_1 Cu4 Cu3 85.67(12) 4_565 . ?
O3_1 Cu4 Cu3 85.67(12) . . ?
O2_2 Cu4 Cu3 83.00(14) . . ?
O2_2 Cu4 Cu3 83.00(14) 4_565 . ?
O1_8^a Cu4 Cu3 162.8(2) . . ?
O2_1 Cu5 O2_3 93.91(15) . . ?
O2_1 Cu5 O2_4 167.48(14) . . ?
O2_3 Cu5 O2_4 87.91(16) . . ?
O2_1 Cu5 O1_5 89.04(16) . . ?
O2_3 Cu5 O1_5 167.51(14) . . ?
O2_4 Cu5 O1_5 86.66(17) . . ?
O2_1 Cu5 O1_13^b 98.1(3) . . ?
O2_3 Cu5 O1_13^b 93.64(17) . . ?
O2_4 Cu5 O1_13^b 94.1(3) . . ?
O1_5 Cu5 O1_13^b 97.95(18) . . ?
O2_1 Cu5 Cu6 82.74(10) . . ?
O2_3 Cu5 Cu6 84.15(9) . . ?
O2_4 Cu5 Cu6 85.12(10) . . ?
O1_5 Cu5 Cu6 84.19(9) . . ?
O1_13^b Cu5 Cu6 177.68(16) . . ?
O1_3 Cu6 O1_1 92.4(2) . . ?
O1_3 Cu6 O1_4 87.0(2) . . ?
O1_1 Cu6 O1_4 168.90(14) . . ?
O1_3 Cu6 O2_5 167.80(13) . . ?
O1_1 Cu6 O2_5 89.55(17) . . ?
O1_4 Cu6 O2_5 88.76(13) . . ?
O1_3 Cu6 O1_6 92.63(14) . . ?
O1_1 Cu6 O1_6 96.76(14) . . ?
O1_4 Cu6 O1_6 94.33(13) . . ?
O2_5 Cu6 O1_6 99.09(13) . . ?
O1_3 Cu6 Cu5 84.34(10) . . ?
O1_1 Cu6 Cu5 85.73(11) . . ?
O1_4 Cu6 Cu5 83.18(10) . . ?
O2_5 Cu6 Cu5 83.80(9) . . ?
O1_6 Cu6 Cu5 176.17(10) . . ?
C1_1 O1_1 Cu6 121.3(4) . . ?
O1_1 C1_1 O2_1 125.1(6) . . ?
O1_1 C1_1 C2_1 117.3(5) . . ?
O2_1 C1_1 C2_1 117.5(4) . . ?
C1_1 O2_1 Cu5 124.0(3) . . ?
C7_1 C2_1 C3_1 119.2(6) . . ?
C7_1 C2_1 C1_1 121.2(5) . . ?
C3_1 C2_1 C1_1 119.5(5) . . ?
C16_1 O3_1 Cu4 121.2(3) . . ?
C4_1 C3_1 C2_1 119.7(6) . . ?
C16_1 O4_1 Cu3 123.4(3) . . ?
C3_1 C4_1 C5_1 121.2(6) . . ?
C4_1 C5_1 C6_1 119.3(7) . . ?
C4_1 C5_1 C8_1 122.0(6) . . ?
C6_1 C5_1 C8_1 118.8(6) . . ?
C7_1 C6_1 C5_1 117.9(6) . . ?
C7_1 C6_1 C11_1 123.6(5) . . ?
C5_1 C6_1 C11_1 118.5(6) . . ?
C2_1 C7_1 C6_1 122.5(5) . . ?
C9_1 C8_1 O5_1^a 119.7(12) . . ?
C9_1 C8_1 O5_1^b 123.1(13) . . ?
C9_1 C8_1 C5_1 121.7(6) . . ?
O5_1^a C8_1 C5_1 118.2(12) . . ?
O5_1^b C8_1 C5_1 111.7(12) . . ?
O6_1^a C9_1 C8_1 119.1(8) . . ?
O6_1^a C9_1 C10_1 115.7(8) . . ?
C8_1 C9_1 C10_1 120.9(7) . . ?
C8_1 C9_1 O6_1^b 116.9(10) . . ?
C10_1 C9_1 O6_1^b 116.9(9) . . ?
C11_1 C10_1 C15_1 119.9(6) . . ?
C11_1 C10_1 C9_1 119.5(7) . . ?
C15_1 C10_1 C9_1 120.2(7) . . ?
C10_1 C11_1 C12_1 117.7(6) . . ?
C10_1 C11_1 C6_1 120.5(5) . . ?
C12_1 C11_1 C6_1 121.7(6) . . ?
C13_1 C12_1 C11_1 121.6(6) . . ?
C12_1 C13_1 C14_1 120.0(5) . . ?
C12_1 C13_1 C16_1 120.4(5) . . ?
C14_1 C13_1 C16_1 119.5(5) . . ?
C15_1 C14_1 C13_1 119.8(7) . . ?
C14_1 C15_1 C10_1 120.9(7) . . ?
O4_1 C16_1 O3_1 125.0(4) . . ?
O4_1 C16_1 C13_1 117.9(5) . . ?
O3_1 C16_1 C13_1 117.0(5) . . ?
C8_1 O5_1^a C18_1^a 112.7(12) . . ?
C9_1 O6_1^a C17_1^a 100.9(9) . . ?
C8_1 O5_1^b C18_1^b 135.0(17) . . ?
C17_1^b O6_1^b C9_1 109.6(14) . . ?
C1_2 O1_2 Cu3 120.8(4) . . ?
O2_2 C1_2 O1_2 125.6(5) . . ?
O2_2 C1_2 C2_2 118.2(6) . . ?
O1_2 C1_2 C2_2 116.2(6) . . ?
C1_2 O2_2 Cu4 125.0(4) . . ?
C3_2 C2_2 C7_2 120.0(5) . . ?
C3_2 C2_2 C1_2 120.0(5) . . ?
C7_2 C2_2 C1_2 119.9(5) . . ?
C16_2 O3_2 Cu2 124.0(3) . . ?
C2_2 C3_2 C4_2 121.2(4) . . ?
C16_2 O4_2 Cu1 122.7(3) . . ?
C3_2 C4_2 C5_2 118.3(4) . . ?
C3_2 C4_2 C11_2 121.7(4) . . ?
C5_2 C4_2 C11_2 120.0(3) . . ?
C9_2 O5_2 C17_2 113.9(4) . . ?
C6_2 C5_2 C4_2 119.5(4) . . ?
C6_2 C5_2 C8_2 120.7(4) . . ?
C4_2 C5_2 C8_2 119.8(4) . . ?
C8_2 O6_2 C18_2 114.6(4) . . ?
C7_2 C6_2 C5_2 121.2(5) . . ?
C6_2 C7_2 C2_2 119.7(5) . . ?
C9_2 C8_2 O6_2 122.4(4) . . ?
C9_2 C8_2 C5_2 120.4(4) . . ?
O6_2 C8_2 C5_2 117.1(4) . . ?
C8_2 C9_2 O5_2 120.8(4) . . ?
C8_2 C9_2 C10_2 121.2(4) . . ?
O5_2 C9_2 C10_2 117.9(4) . . ?
C11_2 C10_2 C15_2 117.2(4) . . ?
C11_2 C10_2 C9_2 121.0(4) . . ?
C15_2 C10_2 C9_2 121.7(4) . . ?
C12_2 C11_2 C10_2 119.2(4) . . ?
C12_2 C11_2 C4_2 123.2(3) . . ?
C10_2 C11_2 C4_2 117.6(4) . . ?
C13_2 C12_2 C11_2 122.0(4) . . ?
C12_2 C13_2 C14_2 119.4(4) . . ?
C12_2 C13_2 C16_2 119.5(4) . . ?
C14_2 C13_2 C16_2 121.1(4) . . ?
C15_2 C14_2 C13_2 120.0(5) . . ?
C14_2 C15_2 C10_2 122.1(5) . . ?
O3_2 C16_2 O4_2 125.0(4) . . ?
O3_2 C16_2 C13_2 116.9(4) . . ?
O4_2 C16_2 C13_2 118.0(4) . . ?
C1_3 O1_3 Cu6 123.5(3) . . ?
O2_3 C1_3 O1_3 123.6(5) . . ?
O2_3 C1_3 C2_3 119.8(4) . . ?
O1_3 C1_3 C2_3 116.6(5) . . ?
C1_3 O2_3 Cu5 122.0(3) . . ?
C7_3 C2_3 C3_3 119.7(5) . . ?
C7_3 C2_3 C1_3 119.8(4) . . ?
C3_3 C2_3 C1_3 120.2(5) . . ?
C16_3 O3_3 Cu2 122.0(3) . . ?
C4_3 C3_3 C2_3 120.2(6) . . ?
C16_3 O4_3 Cu1 124.3(3) . . ?
C3_3 C4_3 C5_3 121.3(5) . . ?
C9_3 O5_3 C17_3 112.8(5) . . ?
C4_3 C5_3 C8_3 120.5(5) . . ?
C4_3 C5_3 C6_3 118.9(6) . . ?
C8_3 C5_3 C6_3 120.7(5) . . ?
C8_3 O6_3 C18_3 112.6(5) . . ?
C7_3 C6_3 C5_3 119.0(5) . . ?
C7_3 C6_3 C11_3 122.3(4) . . ?
C5_3 C6_3 C11_3 118.6(5) . . ?
C2_3 C7_3 C6_3 120.8(5) . . ?
C9_3 C8_3 O6_3 121.0(6) . . ?
C9_3 C8_3 C5_3 121.1(5) . . ?
O6_3 C8_3 C5_3 117.9(6) . . ?
O5_3 C9_3 C8_3 121.4(5) . . ?
O5_3 C9_3 C10_3 117.6(6) . . ?
C8_3 C9_3 C10_3 120.9(5) . . ?
C15_3 C10_3 C11_3 120.9(5) . . ?
C15_3 C10_3 C9_3 120.7(5) . . ?
C11_3 C10_3 C9_3 118.4(6) . . ?
C12_3 C11_3 C10_3 116.7(5) . . ?
C12_3 C11_3 C6_3 123.0(5) . . ?
C10_3 C11_3 C6_3 120.3(5) . . ?
C13_3 C12_3 C11_3 121.4(5) . . ?
C12_3 C13_3 C14_3 119.6(5) . . ?
C12_3 C13_3 C16_3 120.5(4) . . ?
C14_3 C13_3 C16_3 119.9(5) . . ?
C15_3 C14_3 C13_3 120.4(6) . . ?
C14_3 C15_3 C10_3 121.0(5) . . ?
O4_3 C16_3 O3_3 125.2(4) . . ?
O4_3 C16_3 C13_3 117.6(4) . . ?
O3_3 C16_3 C13_3 117.2(4) . . ?
C1_4 O1_4 Cu6 125.4(4) . . ?
O1_4 C1_4 O2_4 124.0(5) . . ?
O1_4 C1_4 C2_4 118.1(4) . . ?
O2_4 C1_4 C2_4 117.9(4) . . ?
C1_4 O2_4 Cu5 121.7(3) . . ?
C3_4 C2_4 C7_4 118.6(5) . . ?
C3_4 C2_4 C1_4 120.0(4) . . ?
C7_4 C2_4 C1_4 121.3(5) . . ?
C2_4 C3_4 C4_4 121.7(4) . . ?
C3_4 C4_4 C5_4 118.4(5) . . ?
C3_4 C4_4 C4_4_$1 122.4(3) . 4_565 ?
C5_4 C4_4 C4_4_$1 119.2(3) . 4_565 ?
C6_4 C5_4 C4_4 120.0(6) . . ?
C6_4 C5_4 C8_4 121.0(5) . . ?
C4_4 C5_4 C8_4 119.0(6) . . ?
C7_4 C6_4 C5_4 120.9(5) . . ?
C6_4 C7_4 C2_4 120.4(5) . . ?
C8_4 C8_4 O9_4 122.6(4) 4_565 . ?
C8_4 C8_4 C5_4 121.8(4) 4_565 . ?
O9_4 C8_4 C5_4 115.5(7) . . ?
C18_4^a O9_4 C8_4 129.8(12) . . ?
C8_4 O9_4 C18_4^b 104.5(7) . . ?
C1_5 O1_5 Cu5 122.9(3) . . ?
O1_5 C1_5 O2_5 125.1(4) . . ?
O1_5 C1_5 C2_5 118.0(4) . . ?
O2_5 C1_5 C2_5 116.9(4) . . ?
C1_5 O2_5 Cu6 122.7(3) . . ?
C3_5 C2_5 C7_5 119.1(4) . . ?
C3_5 C2_5 C1_5 119.8(4) . . ?
C7_5 C2_5 C1_5 120.9(4) . . ?
C8_5 O3_5 C17_5^b 114.7(10) . . ?
C8_5 O3_5 C17_5^a 103.1(8) . . ?
C2_5 C3_5 C4_5 122.4(4) . . ?
C3_5 C4_5 C5_5 117.8(4) . . ?
C3_5 C4_5 C4_5_$1 123.1(2) . 4_565 ?
C5_5 C4_5 C4_5_$1 119.0(3) . 4_565 ?
C6_5 C5_5 C4_5 118.9(4) . . ?
C6_5 C5_5 C8_5 121.3(4) . . ?
C4_5 C5_5 C8_5 119.8(4) . . ?
C7_5 C6_5 C5_5 121.1(4) . . ?
C6_5 C7_5 C2_5 120.5(4) . . ?
C8_5 C8_5 O3_5 122.3(3) 4_565 . ?
C8_5 C8_5 C5_5 121.0(3) 4_565 . ?
O3_5 C8_5 C5_5 116.7(4) . . ?
C1_6 O1_6 Cu6 124.2(4) . . ?
C3_6 N1_6 C1_6 123.4(8) . . ?
C3_6 N1_6 C2_6 118.2(8) . . ?
C1_6 N1_6 C2_6 118.3(6) . . ?
O1_6 C1_6 N1_6 119.6(6) . . ?
C1_8^a O1_8^a Cu4 112.0(8) . . ?
C3_8^a N1_8^a C1_8^a 125.5(13) . . ?
C3_8^a N1_8^a C2_8^a 123.2(13) . . ?
C1_8^a N1_8^a C2_8^a 111.1(11) . . ?
O1_8^a C1_8^a N1_8^a 127.1(13) . . ?
C1_9^a O1_9^a Cu1 125.5(13) . . ?
C1_9^a N1_9^a C2_9^a 122.3(12) . . ?
C1_9^a N1_9^a C3_9^a 119.5(13) . . ?
C2_9^a N1_9^a C3_9^a 118.2(12) . . ?
O1_9^a C1_9^a N1_9^a 124.5(15) . . ?
C1_12^a O1_12^a Cu2 134.7(7) . . ?
C1_12^a N1_12^a C2_12^a 123.3(10) . . ?
C1_12^a N1_12^a C3_12^a 118.8(11) . . ?
C2_12^a N1_12^a C3_12^a 117.7(11) . . ?
O1_12^a C1_12^a N1_12^a 125.9(10) . . ?
C1_13^b O1_13^b Cu5 123.9(11) . . ?
C3_13^b N1_13^b C2_13^b 111.2(15) . . ?
C3_13^b N1_13^b C1_13^b 135.1(15) . . ?
C2_13^b N1_13^b C1_13^b 112.8(15) . . ?
O1_13^b C1_13^b N1_13^b 157(2) . . ?
C1_14^c O1_14^c Cu3 130.1(7) . . ?
C1_14^c N1_14^c C2_14^c 130.6(14) . . ?
C1_14^c N1_14^c C3_14^c 109.5(16) . . ?
C2_14^c N1_14^c C3_14^c 119.9(14) . . ?
O1_14^c C1_14^c N1_14^c 128.4(16) . . ?
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 O4_3 1.950(3) . ?
Cu1 O4_3_$1 1.950(3) 4_565 ?
Cu1 O4_2 1.961(4) . ?
Cu1 O4_2_$1 1.961(4) 4_565 ?
Cu1 O1_9^a 2.151(6) . ?
Cu1 Cu2 2.6367(10) . ?
Cu2 O3_2_$1 1.954(3) 4_565 ?
Cu2 O3_2 1.954(3) . ?
Cu2 O3_3 1.961(3) . ?
Cu2 O3_3_$1 1.961(3) 4_565 ?
Cu2 O1_12^a 2.185(5) . ?
Cu3 O1_2_$1 1.964(3) 4_565 ?
Cu3 O1_2 1.964(3) . ?
Cu3 O4_1_$1 1.966(3) 4_565 ?
Cu3 O4_1 1.967(3) . ?
Cu3 O1_14^c 2.161(5) . ?
Cu3 Cu4 2.6360(15) . ?
Cu4 O3_1_$1 1.939(3) 4_565 ?
Cu4 O3_1 1.939(3) . ?
Cu4 O2_2 1.944(4) . ?
Cu4 O2_2_$1 1.944(4) 4_565 ?
Cu4 O1_8^a 2.182(7) . ?
Cu5 O2_1 1.964(4) . ?
Cu5 O2_3 1.971(3) . ?
Cu5 O2_4 1.974(4) . ?
Cu5 O1_5 1.975(3) . ?
Cu5 O1_13^b 2.149(4) . ?
Cu5 Cu6 2.6305(8) . ?
Cu6 O1_3 1.939(4) . ?
Cu6 O1_1 1.943(4) . ?
Cu6 O1_4 1.950(4) . ?
Cu6 O2_5 1.972(3) . ?
Cu6 O1_6 2.134(3) . ?
O1_1 C1_1 1.260(6) . ?
C1_1 O2_1 1.266(6) . ?
C1_1 C2_1 1.467(9) . ?
C2_1 C7_1 1.389(8) . ?
C2_1 C3_1 1.398(8) . ?
O3_1 C16_1 1.266(6) . ?
C3_1 C4_1 1.376(10) . ?
O4_1 C16_1 1.265(6) . ?
C4_1 C5_1 1.414(10) . ?
C5_1 C6_1 1.418(8) . ?
C5_1 C8_1 1.440(11) . ?
C6_1 C7_1 1.392(9) . ?
C6_1 C11_1 1.467(8) . ?
C8_1 C9_1 1.357(12) . ?
C8_1 O5_1^a 1.409(12) . ?
C8_1 O5_1^b 1.416(15) . ?
C9_1 O6_1^a 1.301(10) . ?
C9_1 C10_1 1.432(10) . ?
C9_1 O6_1^b 1.593(11) . ?
C10_1 C11_1 1.386(10) . ?
C10_1 C15_1 1.419(11) . ?
C11_1 C12_1 1.400(7) . ?
C12_1 C13_1 1.378(8) . ?
C13_1 C14_1 1.386(9) . ?
C13_1 C16_1 1.496(7) . ?
C14_1 C15_1 1.351(10) . ?
O5_1^a C18_1^a 1.490(13) . ?
O6_1^a C17_1^a 1.434(13) . ?
O5_1^b C18_1^b 1.456(13) . ?
O6_1^b C17_1^b 1.437(16) . ?
O1_2 C1_2 1.269(7) . ?
C1_2 O2_2 1.245(8) . ?
C1_2 C2_2 1.490(7) . ?
C2_2 C3_2 1.372(7) . ?
C2_2 C7_2 1.413(8) . ?
O3_2 C16_2 1.241(5) . ?
C3_2 C4_2 1.408(5) . ?
O4_2 C16_2 1.260(6) . ?
C4_2 C5_2 1.421(6) . ?
C4_2 C11_2 1.452(5) . ?
O5_2 C9_2 1.368(5) . ?
O5_2 C17_2 1.425(7) . ?
C5_2 C6_2 1.397(7) . ?
C5_2 C8_2 1.433(5) . ?
O6_2 C8_2 1.377(5) . ?
O6_2 C18_2 1.429(5) . ?
C6_2 C7_2 1.369(7) . ?
C8_2 C9_2 1.355(6) . ?
C9_2 C10_2 1.426(6) . ?
C10_2 C11_2 1.415(5) . ?
C10_2 C15_2 1.424(7) . ?
C11_2 C12_2 1.398(6) . ?
C12_2 C13_2 1.377(6) . ?
C13_2 C14_2 1.391(7) . ?
C13_2 C16_2 1.504(7) . ?
C14_2 C15_2 1.368(9) . ?
O1_3 C1_3 1.277(6) . ?
C1_3 O2_3 1.265(6) . ?
C1_3 C2_3 1.477(8) . ?
C2_3 C7_3 1.372(7) . ?
C2_3 C3_3 1.406(7) . ?
O3_3 C16_3 1.270(5) . ?
C3_3 C4_3 1.372(9) . ?
O4_3 C16_3 1.249(5) . ?
C4_3 C5_3 1.388(9) . ?
O5_3 C9_3 1.355(7) . ?
O5_3 C17_3 1.430(9) . ?
C5_3 C8_3 1.415(9) . ?
C5_3 C6_3 1.422(7) . ?
O6_3 C8_3 1.372(6) . ?
O6_3 C18_3 1.438(9) . ?
C6_3 C7_3 1.406(7) . ?
C6_3 C11_3 1.449(8) . ?
C8_3 C9_3 1.370(9) . ?
C9_3 C10_3 1.457(8) . ?
C10_3 C15_3 1.378(9) . ?
C10_3 C11_3 1.423(7) . ?
C11_3 C12_3 1.413(7) . ?
C12_3 C13_3 1.366(7) . ?
C13_3 C14_3 1.412(7) . ?
C13_3 C16_3 1.492(7) . ?
C14_3 C15_3 1.345(8) . ?
C18_4^b O9_4 1.512(12) . ?
C18_4^a O9_4 1.316(16) . ?
O1_4 C1_4 1.262(5) . ?
C1_4 O2_4 1.265(6) . ?
C1_4 C2_4 1.486(7) . ?
C2_4 C3_4 1.367(6) . ?
C2_4 C7_4 1.434(7) . ?
C3_4 C4_4 1.401(7) . ?
C4_4 C5_4 1.421(7) . ?
C4_4 C4_4_$1 1.449(10) 4_565 ?
C5_4 C6_4 1.380(9) . ?
C5_4 C8_4 1.438(9) . ?
C6_4 C7_4 1.362(9) . ?
C8_4 C8_4_$1 1.319(16) 4_565 ?
C8_4 O9_4 1.386(8) . ?
C17_5^b O3_5 1.494(14) . ?
C17_5^a O3_5 1.561(15) . ?
O1_5 C1_5 1.243(5) . ?
C1_5 O2_5 1.261(5) . ?
C1_5 C2_5 1.494(6) . ?
C2_5 C3_5 1.376(6) . ?
C2_5 C7_5 1.393(6) . ?
O3_5 C8_5 1.367(6) . ?
C3_5 C4_5 1.393(6) . ?
C4_5 C5_5 1.424(5) . ?
C4_5 C4_5_$1 1.441(8) 4_565 ?
C5_5 C6_5 1.410(7) . ?
C5_5 C8_5 1.426(6) . ?
C6_5 C7_5 1.362(7) . ?
C8_5 C8_5_$1 1.354(10) 4_565 ?
O1_6 C1_6 1.181(6) . ?
N1_6 C3_6 1.371(10) . ?
N1_6 C1_6 1.373(8) . ?
N1_6 C2_6 1.522(11) . ?
O1_8^a C1_8^a 1.287(14) . ?
N1_8^a C3_8^a 1.353(16) . ?
N1_8^a C1_8^a 1.388(13) . ?
N1_8^a C2_8^a 1.531(17) . ?
O1_9^a C1_9^a 1.190(16) . ?
N1_9^a C1_9^a 1.339(11) . ?
N1_9^a C2_9^a 1.401(18) . ?
N1_9^a C3_9^a 1.456(16) . ?
O1_12^a C1_12^a 1.279(11) . ?
N1_12^a C1_12^a 1.338(13) . ?
N1_12^a C2_12^a 1.422(13) . ?
N1_12^a C3_12^a 1.476(13) . ?
O1_13^b C1_13^b 1.176(19) . ?
N1_13^b C3_13^b 1.453(15) . ?
N1_13^b C2_13^b 1.455(17) . ?
N1_13^b C1_13^b 1.458(18) . ?
O1_14^c C1_14^c 1.195(11) . ?
N1_14^c C1_14^c 1.412(16) . ?
N1_14^c C2_14^c 1.429(18) . ?
N1_14^c C3_14^c 1.445(17) . ?
loop_
_shelx_include_file_name
_shelx_include_file
_shelx_include_file_checksum
GRAde-DMF.dfix
;
REM Produced by Grade Web Server http://grade.globalphasing.org
REM --------- service provided by Global Phasing Ltd. ---------
REM
REM GEN: Generated by GRADE 1.2.13 (August 12 2017)
REM GEN: from mol2 file
REM GEN: using MOGUL 1.7.4(168223), CSD as539be, with quantum mechanics RM1
REM Compound InChI ZMXDDKWLCZADIW-UHFFFAOYSA-N
REM Compound full name qwew
REM
REM Number of restraints found:
REM Bond lengths
REM     lengths/sigmas set by mogul                 3
REM     bonds to hydrogen set to neutron values     7
REM     bonds lengths set by partial QM             1
REM Bond Angles
REM     angles/sigmas set by mogul                  1
REM     non-H angles set by partial QM              3
REM     H bond angles set by partial QM            14
REM Trigonal planes (atoms bonded to 3 others that are held flat)
REM     trigonal atoms from 3 mogul bond angles     0
REM     atoms NOT trigonal from 3 mogul angles      0
REM     trigonal atoms from partial QM              2
REM     atoms not trigonal from partial QM          0
REM Torsions and 1-4 planes
REM     bonds where mogul states cis/trans          0
REM     bonds mogul indicates flat                  0
REM     bonds mogul indicates 3-fold staggered      0
REM     bonds mogul indicates not flat              0
REM     in flat 5/6 membered rings after PQM        0
REM     other flat bonds after partial QM           1
REM     sp3-sp3 set 3-fold staggered by QM          0
REM     All other torsions (unrestrained)           2
REM Total charge set to 0
REM Bonds defined by QM have a sigma set to 0.030 Angs
REM Angles defined by QM have a sigma set to 3.0 degrees

REM grade-cif2shelx output
REM Version: 0.0.5 <Dec 20 2013>
REM grade-cif2shelx extracts restraints from a grade CIF file
REM and translates them into SHELX syntax.
REM authors Oliver Smart and Julian Holstein.

REM bonds:
DFIX_DMF 1.454 0.025 C2 N1
DFIX_DMF 1.454 0.025 C3 N1
DFIX_DMF 1.400 0.030 C1 N1
DFIX_DMF 1.211 0.027 C1 O1

REM angles SHELX uses 1,3 distance restraints for angles,
REM these are derived by trig from the grade angle and two bond lengths:
REM C2 N1 C3 ang=116.3,2.2 b12=1.454,0.025 b23=1.454,0.025
DANG_DMF 2.470 0.042 C2 C3
REM C1 N1 C2 ang=120.5,3.0 b12=1.400,0.030 b23=1.454,0.025
DANG_DMF 2.478 0.050 C1 C2
REM C1 N1 C3 ang=121.0,3.0 b12=1.400,0.030 b23=1.454,0.025
DANG_DMF 2.484 0.050 C1 C3
REM N1 C1 O1 ang=120.9,3.0 b12=1.400,0.030 b23=1.211,0.027
DANG_DMF 2.273 0.049 N1 O1

REM planes:
REM plane qm-N1
FLAT_DMF N1 C2 C3 C1
REM plane qmf-01
FLAT_DMF C2 N1 C1 O1
;
10875
