#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312519
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Commons, Christopher J.'
'Hudson, Timothy A.'
'Sanchez-Arlt, Robin'
_publ_section_title
;
 Supramolecular hydrogen-bonded networks formed from copper(II)
 carboxylate dimers.
;
_journal_coeditor_code           JX3083
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004534
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Cu2 (C7 H5 O3)2 (C2 H3 O2)2 (C6 H12 N2)2], 10C4 H8 O2'
_chemical_formula_moiety         'C30 H40 Cu2 N4 O10, 10(C4 H8 O2)'
_chemical_formula_sum            'C70 H120 Cu2 N4 O30'
_chemical_formula_weight         1624.77
_chemical_name_systematic
;
Bis(μ-acetato)bis(μ-4-hydroxybenzoato)bis[(1,4-diazabicyclo[2.2.2]octane)\
copper(II)] dioxane decasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.494(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7404(3)
_cell_length_b                   20.3001(4)
_cell_length_c                   22.9088(7)
_cell_measurement_reflns_used    12586
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2150
_cell_measurement_theta_min      4.3800
_cell_volume                     3981.1(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27595
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.290
_diffrn_reflns_theta_min         3.091
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.695
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         12037
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0978
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.2874
_reflns_number_gt                9752
_reflns_number_total             12037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3083.cif
_cod_data_source_block           compound_11
_cod_database_code               2312519
_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_min   0.654
_shelx_estimated_absorpt_t_max   0.830
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.85466(11) 0.73020(5) 0.69458(5) 0.0479(3) Uani d 1 . .
Cu Cu2 1.09154(12) 0.77234(5) 0.80581(5) 0.0510(4) Uani d 1 . .
O O1 0.7337(8) 0.7533(3) 0.7410(3) 0.0545(14) Uani d 1 . .
O O2 0.9351(9) 0.7849(4) 0.8363(4) 0.0649(19) Uani d 1 . .
O O3 1.0129(8) 0.7148(4) 0.6664(3) 0.0566(15) Uani d 1 . .
O O4 1.2119(8) 0.7550(4) 0.7585(4) 0.0627(18) Uani d 1 . .
O O5 0.8421(9) 0.8227(3) 0.6666(3) 0.068(2) Uani d 1 . .
O O6 1.0355(8) 0.8600(3) 0.7626(3) 0.0628(18) Uani d 1 . .
O O7 0.8164(8) 1.1244(3) 0.5991(4) 0.0627(18) Uani d 1 . .
H H7 0.735797 1.125104 0.561829 0.094 Uiso calc 1 . .
O O8 0.9025(8) 0.6434(3) 0.7376(3) 0.0556(16) Uani d 1 . .
O O9 1.1103(9) 0.6788(3) 0.8302(3) 0.066(2) Uani d 1 . .
O O10 1.1514(8) 0.3737(3) 0.8890(3) 0.0580(16) Uani d 1 . .
H H10 1.242643 0.370206 0.920603 0.087 Uiso calc 1 . .
N N1 0.6535(9) 0.6937(3) 0.6026(3) 0.0513(18) Uani d 1 . .
N N2 0.4233(9) 0.6476(3) 0.4961(4) 0.0501(17) Uani d 1 . .
N N3 1.2970(9) 0.8068(3) 0.8954(4) 0.0494(17) Uani d 1 . .
N N4 1.5416(9) 0.8509(3) 0.9987(4) 0.0504(17) Uani d 1 . .
C C1 0.7935(13) 0.7739(4) 0.7989(5) 0.055(2) Uani d 1 . .
C C2 0.6851(14) 0.7869(5) 0.8273(5) 0.065(3) Uani d 1 . .
H H2A 0.577999 0.791468 0.790999 0.098 Uiso calc 1 . .
H H2B 0.716445 0.827648 0.853370 0.098 Uiso calc 1 . .
H H2C 0.690263 0.750096 0.855914 0.098 Uiso calc 1 . .
C C3 1.1553(12) 0.7302(3) 0.7004(5) 0.050(2) Uani d 1 . .
C C4 1.2659(13) 0.7193(5) 0.6735(5) 0.061(2) Uani d 1 . .
H H4A 1.329110 0.680081 0.694197 0.092 Uiso calc 1 . .
H H4B 1.334402 0.757743 0.683438 0.092 Uiso calc 1 . .
H H4C 1.206838 0.713027 0.625350 0.092 Uiso calc 1 . .
C C23 0.9304(11) 0.8674(4) 0.7040(5) 0.053(2) Uani d 1 . .
C C24 0.9011(10) 0.9353(4) 0.6761(4) 0.0465(18) Uani d 1 . .
C C25 0.9800(11) 0.9889(4) 0.7165(5) 0.057(2) Uani d 1 . .
H H25 1.052472 0.982761 0.762134 0.068 Uiso calc 1 . .
C C26 0.9494(12) 1.0524(4) 0.6878(5) 0.061(3) Uani d 1 . .
H H26 1.004959 1.088933 0.714558 0.074 Uiso calc 1 . .
C C27 0.8426(10) 1.0628(4) 0.6229(5) 0.0482(18) Uani d 1 . .
C C28 0.7625(11) 1.0083(4) 0.5820(5) 0.055(2) Uani d 1 . .
H H28 0.690983 1.014453 0.536306 0.066 Uiso calc 1 . .
C C29 0.7902(11) 0.9457(4) 0.6100(4) 0.055(2) Uani d 1 . .
H H29 0.732614 0.909320 0.583570 0.066 Uiso calc 1 . .
C C30 1.0211(10) 0.6345(4) 0.7946(4) 0.0476(18) Uani d 1 . .
C C31 1.0515(10) 0.5660(4) 0.8206(4) 0.0482(19) Uani d 1 . .
C C32 1.1735(11) 0.5534(4) 0.8840(4) 0.0524(19) Uani d 1 . .
H H32 1.231937 0.589170 0.911329 0.063 Uiso calc 1 . .
C C33 1.2111(10) 0.4893(4) 0.9079(4) 0.0514(19) Uani d 1 . .
H H33 1.295430 0.481419 0.951050 0.062 Uiso calc 1 . .
C C34 1.1242(10) 0.4367(4) 0.8682(4) 0.0489(19) Uani d 1 . .
C C35 0.9965(10) 0.4496(4) 0.8065(4) 0.0441(17) Uani d 1 . .
H H35 0.932200 0.414425 0.780473 0.053 Uiso calc 1 . .
C C36 0.9632(10) 0.5127(4) 0.7831(4) 0.0489(19) Uani d 1 . .
H H36 0.877725 0.520475 0.740214 0.059 Uiso calc 1 . .
C C5 0.5817(13) 0.7470(4) 0.5539(4) 0.071(2) Uani d 1 A 1
H H5A 0.661791 0.768011 0.545101 0.086 Uiso calc 1 A 1
H H5B 0.539214 0.780894 0.571925 0.086 Uiso calc 1 A 1
C C6 0.4459(14) 0.7184(4) 0.4869(5) 0.071(2) Uani d 1 A 1
H H6A 0.348008 0.742948 0.474581 0.085 Uiso calc 1 A 1
H H6B 0.473148 0.723614 0.450713 0.085 Uiso calc 1 A 1
C C7 0.5318(11) 0.6656(5) 0.6174(5) 0.0652(18) Uani d 1 B 1
H H7A 0.497202 0.699641 0.638520 0.078 Uiso calc 1 B 1
H H7B 0.576483 0.628375 0.648895 0.078 Uiso calc 1 B 1
C C8 0.3893(12) 0.6411(6) 0.5523(5) 0.0649(18) Uani d 1 B 1
H H8A 0.367328 0.594432 0.557268 0.078 Uiso calc 1 B 1
H H8B 0.295776 0.667446 0.543298 0.078 Uiso calc 1 B 1
C C9 0.7044(12) 0.6412(5) 0.5746(5) 0.067(2) Uani d 1 C 1
H H9A 0.758000 0.606883 0.608765 0.081 Uiso calc 1 C 1
H H9B 0.780430 0.658960 0.561494 0.081 Uiso calc 1 C 1
C C10 0.5667(12) 0.6099(5) 0.5137(5) 0.067(2) Uani d 1 C 1
H H10A 0.588724 0.609772 0.475705 0.081 Uiso calc 1 C 1
H H10B 0.552632 0.563742 0.523670 0.081 Uiso calc 1 C 1
C C11 1.3898(15) 0.7540(6) 0.9385(7) 0.0551(16) Uani d 0.718(10) D 1
H H11A 1.432578 0.726717 0.915159 0.066 Uiso calc 0.718(10) D 1
H H11B 1.322873 0.725593 0.949579 0.066 Uiso calc 0.718(10) D 1
C C12 1.5237(16) 0.7814(6) 1.0023(6) 0.060(4) Uani d 0.718(10) D 1
H H12A 1.503952 0.771593 1.039974 0.072 Uiso calc 0.718(10) D 1
H H12B 1.622080 0.759205 1.010895 0.072 Uiso calc 0.718(10) D 1
C C15 1.2510(15) 0.8512(6) 0.9375(6) 0.0545(16) Uani d 0.718(10) D 1
H H15A 1.194310 0.825070 0.955746 0.065 Uiso calc 0.718(10) D 1
H H15B 1.181069 0.886781 0.909577 0.065 Uiso calc 0.718(10) D 1
C C16 1.4002(14) 0.8813(6) 0.9950(6) 0.056(3) Uani d 0.718(10) D 1
H H16A 1.402012 0.929361 0.988013 0.067 Uiso calc 0.718(10) D 1
H H16B 1.398941 0.874346 1.037537 0.067 Uiso calc 0.718(10) D 1
C C19 1.3896(15) 0.8494(6) 0.8764(6) 0.0548(16) Uani d 0.718(10) D 1
H H19A 1.331843 0.890677 0.856814 0.066 Uiso calc 0.718(10) D 1
H H19B 1.408878 0.827023 0.842540 0.066 Uiso calc 0.718(10) D 1
C C20 1.5472(15) 0.8653(7) 0.9384(6) 0.058(3) Uani d 0.718(10) D 1
H H20A 1.631272 0.838998 0.937081 0.070 Uiso calc 0.718(10) D 1
H H20B 1.572144 0.912470 0.937805 0.070 Uiso calc 0.718(10) D 1
C C13 1.271(3) 0.8015(14) 0.9559(13) 0.0545(16) Uiso d 0.282(10) D 2
H H13A 1.235087 0.756741 0.958949 0.065 Uiso calc 0.282(10) D 2
H H13B 1.191994 0.833793 0.952728 0.065 Uiso calc 0.282(10) D 2
C C14 1.432(3) 0.816(2) 1.0179(11) 0.080(10) Uiso d 0.282(10) D 2
H H14A 1.415467 0.844130 1.049389 0.096 Uiso calc 0.282(10) D 2
H H14B 1.480252 0.774396 1.040558 0.096 Uiso calc 0.282(10) D 2
C C17 1.327(3) 0.8756(10) 0.8885(11) 0.0543(16) Uiso d 0.282(10) D 2
H H17A 1.233185 0.901935 0.879702 0.065 Uiso calc 0.282(10) D 2
H H17B 1.346134 0.880739 0.850136 0.065 Uiso calc 0.282(10) D 2
C C18 1.469(3) 0.9017(10) 0.9517(11) 0.048(6) Uiso d 0.282(10) D 2
H H18A 1.544868 0.921148 0.939613 0.058 Uiso calc 0.282(10) D 2
H H18B 1.433958 0.936897 0.971671 0.058 Uiso calc 0.282(10) D 2
C C21 1.428(2) 0.7627(12) 0.9128(14) 0.0545(16) Uiso d 0.282(10) D 2
H H21A 1.442221 0.754562 0.873300 0.065 Uiso calc 0.282(10) D 2
H H21B 1.408343 0.720003 0.928145 0.065 Uiso calc 0.282(10) D 2
C C22 1.578(2) 0.7947(14) 0.9686(14) 0.062(8) Uiso d 0.282(10) D 2
H H22A 1.636052 0.761343 1.003274 0.074 Uiso calc 0.282(10) D 2
H H22B 1.645886 0.809399 0.949975 0.074 Uiso calc 0.282(10) D 2
O O11 0.6469(17) 1.2339(5) 0.6830(6) 0.116(4) Uani d 1 . .
O O12 0.9058(11) 1.1719(4) 0.7875(5) 0.088(2) Uani d 1 . .
C C37 0.805(3) 1.2511(7) 0.7007(9) 0.108(5) Uani d 1 . .
H H37A 0.810676 1.298416 0.691462 0.130 Uiso calc 1 . .
H H37B 0.839709 1.225312 0.673301 0.130 Uiso calc 1 . .
C C38 0.914(2) 1.2374(6) 0.7737(8) 0.093(4) Uani d 1 . .
H H38A 1.022609 1.248661 0.784663 0.112 Uiso calc 1 . .
H H38B 0.884026 1.265241 0.801290 0.112 Uiso calc 1 . .
C C39 0.7412(18) 1.1545(9) 0.7692(9) 0.098(4) Uani d 1 . .
H H39A 0.703883 1.181747 0.794602 0.118 Uiso calc 1 . .
H H39B 0.733860 1.107483 0.778986 0.118 Uiso calc 1 . .
C C40 0.6454(17) 1.1674(9) 0.6963(9) 0.100(4) Uani d 1 . .
H H40A 0.687781 1.141840 0.671755 0.120 Uiso calc 1 . .
H H40B 0.536496 1.152935 0.681097 0.120 Uiso calc 1 . .
O O13 1.355(2) 1.1690(8) 0.8567(11) 0.165(5) Uani d 1 . .
O O14 1.445(3) 1.0405(9) 0.9130(13) 0.180(6) Uani d 1 . .
C C41 1.275(3) 1.1275(10) 0.8797(15) 0.149(5) Uani d 1 . .
H H41A 1.200759 1.100376 0.841917 0.179 Uiso calc 1 . .
H H41B 1.213476 1.155389 0.893987 0.179 Uiso calc 1 . .
C C42 1.372(4) 1.0832(12) 0.9345(16) 0.170(6) Uani d 1 . .
H H42A 1.450083 1.108938 0.972612 0.204 Uiso calc 1 . .
H H42B 1.305914 1.058761 0.949108 0.204 Uiso calc 1 . .
C C43 1.536(4) 1.0739(11) 0.8949(17) 0.162(6) Uani d 1 . .
H H43A 1.574782 1.042848 0.872779 0.194 Uiso calc 1 . .
H H43B 1.627666 1.089920 0.935585 0.194 Uiso calc 1 . .
C C44 1.465(4) 1.1308(12) 0.8501(17) 0.171(6) Uani d 1 . .
H H44A 1.551154 1.160420 0.855505 0.206 Uiso calc 1 . .
H H44B 1.415657 1.114120 0.803947 0.206 Uiso calc 1 . .
O O16 1.4098(13) 0.8818(4) 0.6857(5) 0.094(3) Uani d 1 . .
O O15 1.4720(14) 1.0174(5) 0.7067(8) 0.113(4) Uani d 1 . .
C C45 1.3353(18) 0.9927(8) 0.7042(10) 0.099(4) Uani d 1 . .
H H45A 1.247286 0.997265 0.658592 0.119 Uiso calc 1 . .
H H45B 1.309755 1.018077 0.734664 0.119 Uiso calc 1 . .
C C46 1.359(2) 0.9209(7) 0.7242(7) 0.090(4) Uani d 1 . .
H H46A 1.436835 0.917540 0.771757 0.108 Uiso calc 1 . .
H H46B 1.258860 0.902753 0.718892 0.108 Uiso calc 1 . .
C C47 1.5375(19) 0.9108(6) 0.6829(10) 0.088(4) Uani d 1 . .
H H47A 1.557816 0.886458 0.650303 0.105 Uiso calc 1 . .
H H47B 1.631343 0.906628 0.726872 0.105 Uiso calc 1 . .
C C48 1.511(2) 0.9830(6) 0.6634(9) 0.094(4) Uani d 1 . .
H H48A 1.607434 1.001937 0.665651 0.113 Uiso calc 1 . .
H H48B 1.425969 0.987324 0.617141 0.113 Uiso calc 1 . .
O O17 0.7898(13) 0.9441(4) 0.9096(5) 0.096(3) Uani d 1 . .
O O18 1.0942(14) 0.9954(5) 0.9541(6) 0.106(3) Uani d 1 . .
C C49 0.9221(18) 0.9168(7) 0.9667(8) 0.094(4) Uani d 1 . .
H H49A 0.964045 0.878968 0.952838 0.113 Uiso calc 1 . .
H H49B 0.888839 0.900485 0.998762 0.113 Uiso calc 1 . .
C C50 1.046(2) 0.9674(10) 0.9992(10) 0.111(5) Uani d 1 . .
H H50A 1.006810 1.003012 1.016842 0.133 Uiso calc 1 . .
H H50B 1.137750 0.947185 1.037082 0.133 Uiso calc 1 . .
C C51 0.955(3) 1.0224(8) 0.8978(10) 0.112(5) Uani d 1 . .
H H51A 0.908601 1.056936 0.913464 0.135 Uiso calc 1 . .
H H51B 0.983877 1.042620 0.865879 0.135 Uiso calc 1 . .
C C52 0.843(3) 0.9707(8) 0.8657(8) 0.115(6) Uani d 1 . .
H H52A 0.891924 0.935246 0.852127 0.139 Uiso calc 1 . .
H H52B 0.753256 0.988256 0.825293 0.139 Uiso calc 1 . .
O O19 1.1865(17) 0.7493(9) 1.0421(7) 0.141(6) Uani d 1 . .
O O20 0.9620(16) 0.7060(7) 1.0781(10) 0.130(5) Uani d 1 . .
C C53 1.226(2) 0.7344(13) 1.1086(10) 0.127(7) Uani d 1 . .
H H53A 1.310960 0.764189 1.138406 0.153 Uiso calc 1 . .
H H53B 1.266262 0.688800 1.118443 0.153 Uiso calc 1 . .
C C54 1.093(2) 0.7405(13) 1.1245(12) 0.132(8) Uani d 1 . .
H H54A 1.126336 0.722839 1.169497 0.159 Uiso calc 1 . .
H H54B 1.066390 0.787569 1.124147 0.159 Uiso calc 1 . .
C C55 0.918(2) 0.7239(8) 1.0126(11) 0.112(6) Uani d 1 . .
H H55A 0.886360 0.770870 1.005777 0.135 Uiso calc 1 . .
H H55B 0.826590 0.697206 0.981839 0.135 Uiso calc 1 . .
C C56 1.055(2) 0.7129(11) 0.9976(11) 0.114(5) Uani d 1 . .
H H56A 1.081314 0.665438 1.001740 0.137 Uiso calc 1 . .
H H56B 1.023119 0.726698 0.951508 0.137 Uiso calc 1 . .
O O21 1.5083(12) 0.5874(10) 1.0261(5) 0.144(6) Uani d 1 . .
O O22 1.6773(10) 0.5843(4) 1.1660(4) 0.083(2) Uani d 1 . .
C C57 1.6700(16) 0.6025(7) 1.0601(7) 0.084(3) Uani d 1 . .
H H57A 1.684826 0.650769 1.065923 0.101 Uiso calc 1 . .
H H57B 1.720335 0.586978 1.033936 0.101 Uiso calc 1 . .
C C58 1.7448(15) 0.5686(5) 1.1280(6) 0.086(4) Uani d 1 . .
H H58A 1.738670 0.520347 1.121272 0.104 Uiso calc 1 . .
H H58B 1.856714 0.580821 1.152327 0.104 Uiso calc 1 . .
C C59 1.5175(17) 0.5698(9) 1.1285(8) 0.096(4) Uani d 1 . .
H H59A 1.464938 0.581742 1.154818 0.115 Uiso calc 1 . .
H H59B 1.505338 0.521745 1.120472 0.115 Uiso calc 1 . .
C C60 1.4398(14) 0.6033(10) 1.0653(6) 0.096(5) Uani d 1 . .
H H60A 1.328134 0.590622 1.041981 0.116 Uiso calc 1 . .
H H60B 1.445787 0.651535 1.072703 0.116 Uiso calc 1 . .
O O23 1.3926(18) 0.3381(8) 0.7451(7) 0.137(4) Uani d 1 . .
O O24 1.5903(12) 0.3973(7) 0.8647(5) 0.104(3) Uani d 1 . .
C C61 1.555(3) 0.3247(13) 0.7834(12) 0.138(5) Uani d 1 . .
H H61A 1.596662 0.310842 0.753329 0.165 Uiso calc 1 . .
H H61B 1.570681 0.287809 0.814182 0.165 Uiso calc 1 . .
C C62 1.643(2) 0.3825(11) 0.8219(9) 0.112(4) Uani d 1 . .
H H62A 1.756423 0.372354 0.846300 0.134 Uiso calc 1 . .
H H62B 1.627309 0.420182 0.791877 0.134 Uiso calc 1 . .
C C63 1.424(2) 0.4104(11) 0.8305(10) 0.113(4) Uani d 1 . .
H H63A 1.402252 0.450066 0.802338 0.136 Uiso calc 1 . .
H H63B 1.387164 0.418847 0.863335 0.136 Uiso calc 1 . .
C C64 1.340(2) 0.3539(11) 0.7892(10) 0.112(4) Uani d 1 . .
H H64A 1.353896 0.315461 0.818036 0.134 Uiso calc 1 . .
H H64B 1.227279 0.364176 0.764380 0.134 Uiso calc 1 . .
O O25 0.9100(12) 0.5321(9) 0.5691(7) 0.127(5) Uani d 1 . .
O O26 1.1814(14) 0.4963(16) 0.5693(7) 0.207(12) Uani d 1 . .
C C65 0.9256(19) 0.5368(10) 0.5116(10) 0.117(6) Uani d 1 . .
H H65A 0.972828 0.579644 0.510557 0.140 Uiso calc 1 . .
H H65B 0.821868 0.533594 0.471701 0.140 Uiso calc 1 . .
C C66 1.028(2) 0.4819(14) 0.5123(9) 0.147(10) Uani d 1 . .
H H66A 0.987350 0.438982 0.518121 0.176 Uiso calc 1 . .
H H66B 1.033983 0.480881 0.470468 0.176 Uiso calc 1 . .
C C67 1.166(2) 0.4967(10) 0.6256(9) 0.122(7) Uani d 1 . .
H H67A 1.269889 0.504509 0.664504 0.146 Uiso calc 1 . .
H H67B 1.129061 0.452963 0.631201 0.146 Uiso calc 1 . .
C C68 1.060(2) 0.5458(9) 0.6241(11) 0.114(6) Uani d 1 . .
H H68A 1.096392 0.589957 0.619002 0.137 Uiso calc 1 . .
H H68B 1.054527 0.545099 0.666103 0.137 Uiso calc 1 . .
O O27 0.8625(18) 0.8288(6) 0.4919(7) 0.124(4) Uani d 1 . .
O O28 1.1376(14) 0.7734(5) 0.5050(5) 0.097(3) Uani d 1 . .
C C69 0.865(3) 0.7660(8) 0.4695(11) 0.139(10) Uani d 1 . .
H H69A 0.762695 0.755737 0.431005 0.167 Uiso calc 1 . .
H H69B 0.885279 0.733758 0.505057 0.167 Uiso calc 1 . .
C C70 0.996(3) 0.7604(11) 0.4486(9) 0.127(7) Uani d 1 . .
H H70A 0.996343 0.715533 0.431740 0.153 Uiso calc 1 . .
H H70B 0.976981 0.792525 0.413111 0.153 Uiso calc 1 . .
C C71 1.143(2) 0.8375(7) 0.5315(8) 0.103(5) Uani d 1 . .
H H71A 1.134290 0.871621 0.498989 0.123 Uiso calc 1 . .
H H71B 1.243293 0.843948 0.572668 0.123 Uiso calc 1 . .
C C72 1.002(2) 0.8431(7) 0.5469(8) 0.100(4) Uani d 1 . .
H H72A 1.018736 0.812357 0.583215 0.120 Uiso calc 1 . .
H H72B 0.997980 0.888406 0.562096 0.120 Uiso calc 1 . .
O O29 1.4761(9) 0.5705(4) 0.7695(4) 0.0687(17) Uani d 1 . .
O O30 1.6818(10) 0.6123(5) 0.9001(4) 0.085(2) Uani d 1 . .
C C73 1.6225(15) 0.5983(6) 0.7883(6) 0.074(3) Uani d 1 . .
H H73A 1.608943 0.646166 0.779051 0.088 Uiso calc 1 . .
H H73B 1.664376 0.579168 0.760209 0.088 Uiso calc 1 . .
C C74 1.7380(16) 0.5888(8) 0.8580(6) 0.081(3) Uani d 1 . .
H H74A 1.762869 0.541337 0.866595 0.097 Uiso calc 1 . .
H H74B 1.835408 0.612406 0.867488 0.097 Uiso calc 1 . .
C C75 1.5335(15) 0.5819(7) 0.8839(6) 0.077(3) Uani d 1 . .
H H75A 1.490328 0.601291 0.911364 0.093 Uiso calc 1 . .
H H75B 1.547628 0.534028 0.892954 0.093 Uiso calc 1 . .
C C76 1.4250(14) 0.5935(6) 0.8125(5) 0.068(3) Uani d 1 . .
H H76A 1.323859 0.572301 0.801178 0.082 Uiso calc 1 . .
H H76B 1.406049 0.641511 0.805425 0.082 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 14 0.0393
0 -4 12 0.1304
4 -8 2 0.1433
-4 8 -2 0.1633
-2 -12 5 0.1327
-5 -9 2 0.1763
-4 2 -5 0.1516
5 8 -2 0.0684
1 -10 7 0.1492
-1 5 -11 0.1501
4 -6 -12 0.0808
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N1 . . 96.1(3) ?
O3 Cu1 O1 . . 167.5(3) ?
O3 Cu1 O5 . . 88.9(3) ?
O3 Cu1 O8 . . 89.2(3) ?
O3 Cu1 N1 . . 96.4(3) ?
O5 Cu1 O1 . . 89.4(3) ?
O5 Cu1 N1 . . 96.9(3) ?
O8 Cu1 O1 . . 90.1(3) ?
O8 Cu1 O5 . . 169.2(3) ?
O8 Cu1 N1 . . 93.9(2) ?
O2 Cu2 O6 . . 89.2(3) ?
O2 Cu2 N3 . . 98.2(3) ?
O4 Cu2 O2 . . 168.6(3) ?
O4 Cu2 O6 . . 88.8(3) ?
O4 Cu2 N3 . . 93.2(3) ?
O6 Cu2 N3 . . 95.3(3) ?
O9 Cu2 O2 . . 90.4(4) ?
O9 Cu2 O4 . . 89.1(4) ?
O9 Cu2 O6 . . 167.6(3) ?
O9 Cu2 N3 . . 97.1(3) ?
C1 O1 Cu1 . . 123.9(7) ?
C1 O2 Cu2 . . 121.4(7) ?
C3 O3 Cu1 . . 124.2(6) ?
C3 O4 Cu2 . . 124.8(7) ?
C23 O5 Cu1 . . 123.2(5) ?
C23 O6 Cu2 . . 122.3(5) ?
C27 O7 H7 . . 109.5 ?
C30 O8 Cu1 . . 121.5(5) ?
C30 O9 Cu2 . . 124.8(5) ?
C34 O10 H10 . . 109.5 ?
C5 N1 Cu1 . . 111.2(5) ?
C5 N1 C7 . . 108.2(8) ?
C7 N1 Cu1 . . 110.5(5) ?
C9 N1 Cu1 . . 109.5(5) ?
C9 N1 C5 . . 110.1(8) ?
C9 N1 C7 . . 107.3(8) ?
C8 N2 C6 . . 108.7(8) ?
C10 N2 C6 . . 110.9(9) ?
C10 N2 C8 . . 107.1(8) ?
C11 N3 Cu2 . . 113.5(6) ?
C11 N3 C15 . . 106.3(9) ?
C11 N3 C19 . . 111.7(9) ?
C15 N3 Cu2 . . 111.5(6) ?
C19 N3 Cu2 . . 109.1(6) ?
C19 N3 C15 . . 104.4(8) ?
C13 N3 Cu2 . . 110.9(10) ?
C17 N3 Cu2 . . 110.2(10) ?
C17 N3 C13 . . 107.1(15) ?
C17 N3 C21 . . 115.3(16) ?
C21 N3 Cu2 . . 110.6(10) ?
C21 N3 C13 . . 102.3(16) ?
C12 N4 C16 . . 106.3(10) ?
C12 N4 C20 . . 108.4(9) ?
C20 N4 C16 . . 108.8(9) ?
C18 N4 C14 . . 113.2(19) ?
C18 N4 C22 . . 110.9(18) ?
C22 N4 C14 . . 98(2) ?
O1 C1 O2 . . 126.5(11) ?
O1 C1 C2 . . 117.0(9) ?
O2 C1 C2 . . 116.5(9) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2B . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
O3 C3 O4 . . 122.7(10) ?
O3 C3 C4 . . 120.4(8) ?
O4 C3 C4 . . 116.9(9) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O5 C23 C24 . . 116.4(7) ?
O6 C23 O5 . . 125.9(8) ?
O6 C23 C24 . . 117.6(7) ?
C25 C24 C23 . . 120.3(7) ?
C29 C24 C23 . . 119.8(7) ?
C29 C24 C25 . . 119.9(7) ?
C24 C25 H25 . . 120.8 ?
C24 C25 C26 . . 118.4(8) ?
C26 C25 H25 . . 120.8 ?
C25 C26 H26 . . 119.0 ?
C27 C26 C25 . . 122.0(8) ?
C27 C26 H26 . . 119.0 ?
O7 C27 C26 . . 119.1(8) ?
O7 C27 C28 . . 121.4(8) ?
C26 C27 C28 . . 119.5(7) ?
C27 C28 H28 . . 120.5 ?
C29 C28 C27 . . 118.9(8) ?
C29 C28 H28 . . 120.5 ?
C24 C29 H29 . . 119.4 ?
C28 C29 C24 . . 121.2(7) ?
C28 C29 H29 . . 119.4 ?
O8 C30 C31 . . 116.8(7) ?
O9 C30 O8 . . 125.1(7) ?
O9 C30 C31 . . 118.0(7) ?
C32 C31 C30 . . 119.8(7) ?
C32 C31 C36 . . 118.0(7) ?
C36 C31 C30 . . 122.2(7) ?
C31 C32 H32 . . 119.5 ?
C33 C32 C31 . . 121.0(8) ?
C33 C32 H32 . . 119.5 ?
C32 C33 H33 . . 120.2 ?
C32 C33 C34 . . 119.7(7) ?
C34 C33 H33 . . 120.2 ?
O10 C34 C33 . . 122.7(7) ?
O10 C34 C35 . . 118.0(7) ?
C35 C34 C33 . . 119.1(7) ?
C34 C35 H35 . . 119.8 ?
C36 C35 C34 . . 120.4(7) ?
C36 C35 H35 . . 119.8 ?
C31 C36 H36 . . 119.2 ?
C35 C36 C31 . . 121.6(7) ?
C35 C36 H36 . . 119.2 ?
N1 C5 H5A . . 109.7 ?
N1 C5 H5B . . 109.7 ?
N1 C5 C6 . . 110.0(7) ?
H5A C5 H5B . . 108.2 ?
C6 C5 H5A . . 109.7 ?
C6 C5 H5B . . 109.7 ?
N2 C6 C5 . . 109.2(7) ?
N2 C6 H6A . . 109.8 ?
N2 C6 H6B . . 109.8 ?
C5 C6 H6A . . 109.8 ?
C5 C6 H6B . . 109.8 ?
H6A C6 H6B . . 108.3 ?
N1 C7 H7A . . 109.6 ?
N1 C7 H7B . . 109.6 ?
N1 C7 C8 . . 110.2(8) ?
H7A C7 H7B . . 108.1 ?
C8 C7 H7A . . 109.6 ?
C8 C7 H7B . . 109.6 ?
N2 C8 C7 . . 109.8(9) ?
N2 C8 H8A . . 109.7 ?
N2 C8 H8B . . 109.7 ?
C7 C8 H8A . . 109.7 ?
C7 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
N1 C9 H9A . . 109.3 ?
N1 C9 H9B . . 109.3 ?
N1 C9 C10 . . 111.8(8) ?
H9A C9 H9B . . 107.9 ?
C10 C9 H9A . . 109.3 ?
C10 C9 H9B . . 109.3 ?
N2 C10 C9 . . 109.7(8) ?
N2 C10 H10A . . 109.7 ?
N2 C10 H10B . . 109.7 ?
C9 C10 H10A . . 109.7 ?
C9 C10 H10B . . 109.7 ?
H10A C10 H10B . . 108.2 ?
N3 C11 H11A . . 109.5 ?
N3 C11 H11B . . 109.5 ?
N3 C11 C12 . . 110.8(10) ?
H11A C11 H11B . . 108.1 ?
C12 C11 H11A . . 109.5 ?
C12 C11 H11B . . 109.5 ?
N4 C12 C11 . . 112.1(10) ?
N4 C12 H12A . . 109.2 ?
N4 C12 H12B . . 109.2 ?
C11 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
N3 C15 H15A . . 109.8 ?
N3 C15 H15B . . 109.8 ?
N3 C15 C16 . . 109.3(10) ?
H15A C15 H15B . . 108.3 ?
C16 C15 H15A . . 109.8 ?
C16 C15 H15B . . 109.8 ?
N4 C16 C15 . . 110.8(9) ?
N4 C16 H16A . . 109.5 ?
N4 C16 H16B . . 109.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 108.1 ?
N3 C19 H19A . . 109.8 ?
N3 C19 H19B . . 109.8 ?
N3 C19 C20 . . 109.4(9) ?
H19A C19 H19B . . 108.2 ?
C20 C19 H19A . . 109.8 ?
C20 C19 H19B . . 109.8 ?
N4 C20 C19 . . 111.3(10) ?
N4 C20 H20A . . 109.4 ?
N4 C20 H20B . . 109.4 ?
C19 C20 H20A . . 109.4 ?
C19 C20 H20B . . 109.4 ?
H20A C20 H20B . . 108.0 ?
N3 C13 H13A . . 110.4 ?
N3 C13 H13B . . 110.4 ?
N3 C13 C14 . . 106.6(17) ?
H13A C13 H13B . . 108.6 ?
C14 C13 H13A . . 110.4 ?
C14 C13 H13B . . 110.4 ?
N4 C14 C13 . . 111.5(17) ?
N4 C14 H14A . . 109.3 ?
N4 C14 H14B . . 109.3 ?
C13 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
N3 C17 H17A . . 109.3 ?
N3 C17 H17B . . 109.3 ?
N3 C17 C18 . . 111.4(16) ?
H17A C17 H17B . . 108.0 ?
C18 C17 H17A . . 109.3 ?
C18 C17 H17B . . 109.3 ?
N4 C18 C17 . . 111.3(15) ?
N4 C18 H18A . . 109.4 ?
N4 C18 H18B . . 109.4 ?
C17 C18 H18A . . 109.4 ?
C17 C18 H18B . . 109.4 ?
H18A C18 H18B . . 108.0 ?
N3 C21 H21A . . 109.9 ?
N3 C21 H21B . . 109.9 ?
N3 C21 C22 . . 109.1(16) ?
H21A C21 H21B . . 108.3 ?
C22 C21 H21A . . 109.9 ?
C22 C21 H21B . . 109.9 ?
N4 C22 C21 . . 111.9(16) ?
N4 C22 H22A . . 109.2 ?
N4 C22 H22B . . 109.2 ?
C21 C22 H22A . . 109.2 ?
C21 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C40 O11 C37 . . 107.3(11) ?
C38 O12 C39 . . 109.7(12) ?
O11 C37 H37A . . 109.5 ?
O11 C37 H37B . . 109.5 ?
O11 C37 C38 . . 110.9(14) ?
H37A C37 H37B . . 108.1 ?
C38 C37 H37A . . 109.5 ?
C38 C37 H37B . . 109.5 ?
O12 C38 C37 . . 110.1(13) ?
O12 C38 H38A . . 109.6 ?
O12 C38 H38B . . 109.6 ?
C37 C38 H38A . . 109.6 ?
C37 C38 H38B . . 109.6 ?
H38A C38 H38B . . 108.2 ?
O12 C39 H39A . . 110.4 ?
O12 C39 H39B . . 110.4 ?
O12 C39 C40 . . 106.7(11) ?
H39A C39 H39B . . 108.6 ?
C40 C39 H39A . . 110.4 ?
C40 C39 H39B . . 110.4 ?
O11 C40 C39 . . 110.6(15) ?
O11 C40 H40A . . 109.5 ?
O11 C40 H40B . . 109.5 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 108.1 ?
C44 O13 C41 . . 107.4(18) ?
C43 O14 C42 . . 109(2) ?
O13 C41 H41A . . 108.2 ?
O13 C41 H41B . . 108.2 ?
O13 C41 C42 . . 116(2) ?
H41A C41 H41B . . 107.3 ?
C42 C41 H41A . . 108.2 ?
C42 C41 H41B . . 108.2 ?
O14 C42 C41 . . 108(2) ?
O14 C42 H42A . . 110.0 ?
O14 C42 H42B . . 110.0 ?
C41 C42 H42A . . 110.0 ?
C41 C42 H42B . . 110.0 ?
H42A C42 H42B . . 108.4 ?
O14 C43 H43A . . 108.0 ?
O14 C43 H43B . . 108.0 ?
O14 C43 C44 . . 117(2) ?
H43A C43 H43B . . 107.2 ?
C44 C43 H43A . . 108.0 ?
C44 C43 H43B . . 108.0 ?
O13 C44 C43 . . 119(2) ?
O13 C44 H44A . . 107.5 ?
O13 C44 H44B . . 107.5 ?
C43 C44 H44A . . 107.5 ?
C43 C44 H44B . . 107.5 ?
H44A C44 H44B . . 107.0 ?
C47 O16 C46 . . 111.7(11) ?
C45 O15 C48 . . 111.5(12) ?
O15 C45 H45A . . 109.8 ?
O15 C45 H45B . . 109.8 ?
O15 C45 C46 . . 109.4(13) ?
H45A C45 H45B . . 108.2 ?
C46 C45 H45A . . 109.8 ?
C46 C45 H45B . . 109.8 ?
O16 C46 C45 . . 113.0(12) ?
O16 C46 H46A . . 109.0 ?
O16 C46 H46B . . 109.0 ?
C45 C46 H46A . . 109.0 ?
C45 C46 H46B . . 109.0 ?
H46A C46 H46B . . 107.8 ?
O16 C47 H47A . . 109.0 ?
O16 C47 H47B . . 109.0 ?
O16 C47 C48 . . 112.9(12) ?
H47A C47 H47B . . 107.8 ?
C48 C47 H47A . . 109.0 ?
C48 C47 H47B . . 109.0 ?
O15 C48 C47 . . 109.6(13) ?
O15 C48 H48A . . 109.7 ?
O15 C48 H48B . . 109.7 ?
C47 C48 H48A . . 109.7 ?
C47 C48 H48B . . 109.7 ?
H48A C48 H48B . . 108.2 ?
C49 O17 C52 . . 108.3(14) ?
C50 O18 C51 . . 107.4(15) ?
O17 C49 H49A . . 109.6 ?
O17 C49 H49B . . 109.6 ?
O17 C49 C50 . . 110.4(14) ?
H49A C49 H49B . . 108.1 ?
C50 C49 H49A . . 109.6 ?
C50 C49 H49B . . 109.6 ?
O18 C50 C49 . . 112.3(14) ?
O18 C50 H50A . . 109.2 ?
O18 C50 H50B . . 109.2 ?
C49 C50 H50A . . 109.2 ?
C49 C50 H50B . . 109.2 ?
H50A C50 H50B . . 107.9 ?
O18 C51 H51A . . 109.8 ?
O18 C51 H51B . . 109.8 ?
H51A C51 H51B . . 108.2 ?
C52 C51 O18 . . 109.6(14) ?
C52 C51 H51A . . 109.8 ?
C52 C51 H51B . . 109.8 ?
O17 C52 H52A . . 109.5 ?
O17 C52 H52B . . 109.5 ?
C51 C52 O17 . . 110.8(14) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 108.1 ?
C56 O19 C53 . . 110.6(16) ?
C55 O20 C54 . . 112.8(17) ?
O19 C53 H53A . . 108.5 ?
O19 C53 H53B . . 108.5 ?
O19 C53 C54 . . 114.9(18) ?
H53A C53 H53B . . 107.5 ?
C54 C53 H53A . . 108.5 ?
C54 C53 H53B . . 108.5 ?
O20 C54 C53 . . 110.8(17) ?
O20 C54 H54A . . 109.5 ?
O20 C54 H54B . . 109.5 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 108.1 ?
O20 C55 H55A . . 109.7 ?
O20 C55 H55B . . 109.7 ?
O20 C55 C56 . . 110.0(14) ?
H55A C55 H55B . . 108.2 ?
C56 C55 H55A . . 109.7 ?
C56 C55 H55B . . 109.7 ?
O19 C56 C55 . . 110.4(19) ?
O19 C56 H56A . . 109.6 ?
O19 C56 H56B . . 109.6 ?
C55 C56 H56A . . 109.6 ?
C55 C56 H56B . . 109.6 ?
H56A C56 H56B . . 108.1 ?
C60 O21 C57 . . 110.2(11) ?
C58 O22 C59 . . 107.0(10) ?
O21 C57 H57A . . 109.9 ?
O21 C57 H57B . . 109.9 ?
O21 C57 C58 . . 109.1(13) ?
H57A C57 H57B . . 108.3 ?
C58 C57 H57A . . 109.9 ?
C58 C57 H57B . . 109.9 ?
O22 C58 C57 . . 113.9(10) ?
O22 C58 H58A . . 108.8 ?
O22 C58 H58B . . 108.8 ?
C57 C58 H58A . . 108.8 ?
C57 C58 H58B . . 108.8 ?
H58A C58 H58B . . 107.7 ?
O22 C59 H59A . . 108.7 ?
O22 C59 H59B . . 108.7 ?
O22 C59 C60 . . 114.4(14) ?
H59A C59 H59B . . 107.6 ?
C60 C59 H59A . . 108.7 ?
C60 C59 H59B . . 108.7 ?
O21 C60 C59 . . 110.8(12) ?
O21 C60 H60A . . 109.5 ?
O21 C60 H60B . . 109.5 ?
C59 C60 H60A . . 109.5 ?
C59 C60 H60B . . 109.5 ?
H60A C60 H60B . . 108.1 ?
C64 O23 C61 . . 106.7(17) ?
C62 O24 C63 . . 111.5(13) ?
O23 C61 H61A . . 109.2 ?
O23 C61 H61B . . 109.2 ?
O23 C61 C62 . . 112.0(19) ?
H61A C61 H61B . . 107.9 ?
C62 C61 H61A . . 109.2 ?
C62 C61 H61B . . 109.2 ?
O24 C62 C61 . . 107.4(18) ?
O24 C62 H62A . . 110.2 ?
O24 C62 H62B . . 110.2 ?
C61 C62 H62A . . 110.2 ?
C61 C62 H62B . . 110.2 ?
H62A C62 H62B . . 108.5 ?
O24 C63 H63A . . 109.7 ?
O24 C63 H63B . . 109.7 ?
O24 C63 C64 . . 109.9(16) ?
H63A C63 H63B . . 108.2 ?
C64 C63 H63A . . 109.7 ?
C64 C63 H63B . . 109.7 ?
O23 C64 C63 . . 111.9(17) ?
O23 C64 H64A . . 109.2 ?
O23 C64 H64B . . 109.2 ?
C63 C64 H64A . . 109.2 ?
C63 C64 H64B . . 109.2 ?
H64A C64 H64B . . 107.9 ?
C65 O25 C68 . . 106.9(14) ?
C67 O26 C66 . . 108.4(17) ?
O25 C65 H65A . . 110.1 ?
O25 C65 H65B . . 110.1 ?
O25 C65 C66 . . 108.1(16) ?
H65A C65 H65B . . 108.4 ?
C66 C65 H65A . . 110.1 ?
C66 C65 H65B . . 110.1 ?
O26 C66 C65 . . 104.6(17) ?
O26 C66 H66A . . 110.8 ?
O26 C66 H66B . . 110.8 ?
C65 C66 H66A . . 110.8 ?
C65 C66 H66B . . 110.8 ?
H66A C66 H66B . . 108.9 ?
O26 C67 H67A . . 109.1 ?
O26 C67 H67B . . 109.1 ?
O26 C67 C68 . . 113(2) ?
H67A C67 H67B . . 107.8 ?
C68 C67 H67A . . 109.1 ?
C68 C67 H67B . . 109.1 ?
O25 C68 H68A . . 110.1 ?
O25 C68 H68B . . 110.1 ?
C67 C68 O25 . . 108.1(14) ?
C67 C68 H68A . . 110.1 ?
C67 C68 H68B . . 110.1 ?
H68A C68 H68B . . 108.4 ?
C72 O27 C69 . . 110.5(13) ?
C70 O28 C71 . . 112.7(12) ?
O27 C69 H69A . . 109.6 ?
O27 C69 H69B . . 109.6 ?
O27 C69 C70 . . 110.3(18) ?
H69A C69 H69B . . 108.1 ?
C70 C69 H69A . . 109.6 ?
C70 C69 H69B . . 109.6 ?
O28 C70 C69 . . 107.1(14) ?
O28 C70 H70A . . 110.3 ?
O28 C70 H70B . . 110.3 ?
C69 C70 H70A . . 110.3 ?
C69 C70 H70B . . 110.3 ?
H70A C70 H70B . . 108.5 ?
O28 C71 H71A . . 110.2 ?
O28 C71 H71B . . 110.2 ?
O28 C71 C72 . . 107.5(14) ?
H71A C71 H71B . . 108.5 ?
C72 C71 H71A . . 110.2 ?
C72 C71 H71B . . 110.2 ?
O27 C72 C71 . . 111.5(13) ?
O27 C72 H72A . . 109.3 ?
O27 C72 H72B . . 109.3 ?
C71 C72 H72A . . 109.3 ?
C71 C72 H72B . . 109.3 ?
H72A C72 H72B . . 108.0 ?
C76 O29 C73 . . 107.8(9) ?
C74 O30 C75 . . 110.4(10) ?
O29 C73 H73A . . 108.5 ?
O29 C73 H73B . . 108.5 ?
O29 C73 C74 . . 115.1(11) ?
H73A C73 H73B . . 107.5 ?
C74 C73 H73A . . 108.5 ?
C74 C73 H73B . . 108.5 ?
O30 C74 C73 . . 111.0(10) ?
O30 C74 H74A . . 109.4 ?
O30 C74 H74B . . 109.4 ?
C73 C74 H74A . . 109.4 ?
C73 C74 H74B . . 109.4 ?
H74A C74 H74B . . 108.0 ?
O30 C75 H75A . . 110.0 ?
O30 C75 H75B . . 110.0 ?
O30 C75 C76 . . 108.4(9) ?
H75A C75 H75B . . 108.4 ?
C76 C75 H75A . . 110.0 ?
C76 C75 H75B . . 110.0 ?
O29 C76 C75 . . 115.1(10) ?
O29 C76 H76A . . 108.5 ?
O29 C76 H76B . . 108.5 ?
C75 C76 H76A . . 108.5 ?
C75 C76 H76B . . 108.5 ?
H76A C76 H76B . . 107.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.984(7) ?
Cu1 O3 . 1.959(7) ?
Cu1 O5 . 1.970(6) ?
Cu1 O8 . 1.963(6) ?
Cu1 N1 . 2.211(7) ?
Cu2 O2 . 1.973(9) ?
Cu2 O4 . 1.971(8) ?
Cu2 O6 . 1.982(6) ?
Cu2 O9 . 1.963(6) ?
Cu2 N3 . 2.189(7) ?
O1 C1 . 1.240(12) ?
O2 C1 . 1.248(13) ?
O3 C3 . 1.264(12) ?
O4 C3 . 1.277(12) ?
O5 C23 . 1.262(11) ?
O6 C23 . 1.250(10) ?
O7 H7 . 0.8400 ?
O7 C27 . 1.341(10) ?
O8 C30 . 1.279(10) ?
O9 C30 . 1.245(10) ?
O10 H10 . 0.8400 ?
O10 C34 . 1.346(10) ?
N1 C5 . 1.470(11) ?
N1 C7 . 1.493(14) ?
N1 C9 . 1.448(12) ?
N2 C6 . 1.485(11) ?
N2 C8 . 1.478(15) ?
N2 C10 . 1.471(13) ?
N3 C11 . 1.444(15) ?
N3 C15 . 1.535(15) ?
N3 C19 . 1.458(14) ?
N3 C13 . 1.52(3) ?
N3 C17 . 1.45(2) ?
N3 C21 . 1.45(2) ?
N4 C12 . 1.429(15) ?
N4 C16 . 1.474(15) ?
N4 C20 . 1.439(15) ?
N4 C14 . 1.51(3) ?
N4 C18 . 1.41(2) ?
N4 C22 . 1.46(2) ?
C1 C2 . 1.503(17) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 C4 . 1.489(17) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C23 C24 . 1.489(11) ?
C24 C25 . 1.396(12) ?
C24 C29 . 1.394(10) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.412(12) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.365(13) ?
C27 C28 . 1.419(12) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.390(11) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.485(12) ?
C31 C32 . 1.393(12) ?
C31 C36 . 1.394(12) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.391(13) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.398(12) ?
C34 C35 . 1.391(11) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.367(12) ?
C36 H36 . 0.9500 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.582(11) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.557(12) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.538(11) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.526(15) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.547(15) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.549(15) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.56(2) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.54(2) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.55(2) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
O11 C37 . 1.44(3) ?
O11 C40 . 1.38(2) ?
O12 C38 . 1.379(16) ?
O12 C39 . 1.493(18) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 C38 . 1.52(2) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C39 C40 . 1.50(2) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
O13 C41 . 1.405(19) ?
O13 C44 . 1.389(19) ?
O14 C42 . 1.355(19) ?
O14 C43 . 1.33(2) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C41 C42 . 1.46(2) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C43 C44 . 1.48(2) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
O16 C46 . 1.442(19) ?
O16 C47 . 1.404(18) ?
O15 C45 . 1.398(18) ?
O15 C48 . 1.409(19) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C45 C46 . 1.51(2) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C47 C48 . 1.518(19) ?
C48 H48A . 0.9900 ?
C48 H48B . 0.9900 ?
O17 C49 . 1.439(19) ?
O17 C52 . 1.44(2) ?
O18 C50 . 1.44(2) ?
O18 C51 . 1.46(2) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C49 C50 . 1.49(2) ?
C50 H50A . 0.9900 ?
C50 H50B . 0.9900 ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C51 C52 . 1.43(2) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
O19 C53 . 1.41(2) ?
O19 C56 . 1.41(2) ?
O20 C54 . 1.40(2) ?
O20 C55 . 1.40(3) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C53 C54 . 1.50(3) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C55 C56 . 1.55(3) ?
C56 H56A . 0.9900 ?
C56 H56B . 0.9900 ?
O21 C57 . 1.419(18) ?
O21 C60 . 1.388(18) ?
O22 C58 . 1.355(19) ?
O22 C59 . 1.404(16) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C57 C58 . 1.530(18) ?
C58 H58A . 0.9900 ?
C58 H58B . 0.9900 ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
C59 C60 . 1.44(2) ?
C60 H60A . 0.9900 ?
C60 H60B . 0.9900 ?
O23 C61 . 1.42(3) ?
O23 C64 . 1.37(2) ?
O24 C62 . 1.343(19) ?
O24 C63 . 1.45(2) ?
C61 H61A . 0.9900 ?
C61 H61B . 0.9900 ?
C61 C62 . 1.47(3) ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C63 C64 . 1.46(3) ?
C64 H64A . 0.9900 ?
C64 H64B . 0.9900 ?
O25 C65 . 1.40(2) ?
O25 C68 . 1.43(2) ?
O26 C66 . 1.47(2) ?
O26 C67 . 1.37(2) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
C65 C66 . 1.49(2) ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C67 C68 . 1.422(17) ?
C68 H68A . 0.9900 ?
C68 H68B . 0.9900 ?
O27 C69 . 1.38(2) ?
O27 C72 . 1.37(2) ?
O28 C70 . 1.40(2) ?
O28 C71 . 1.426(18) ?
C69 H69A . 0.9900 ?
C69 H69B . 0.9900 ?
C69 C70 . 1.56(4) ?
C70 H70A . 0.9900 ?
C70 H70B . 0.9900 ?
C71 H71A . 0.9900 ?
C71 H71B . 0.9900 ?
C71 C72 . 1.58(3) ?
C72 H72A . 0.9900 ?
C72 H72B . 0.9900 ?
O29 C73 . 1.397(16) ?
O29 C76 . 1.382(14) ?
O30 C74 . 1.401(15) ?
O30 C75 . 1.446(16) ?
C73 H73A . 0.9900 ?
C73 H73B . 0.9900 ?
C73 C74 . 1.463(17) ?
C74 H74A . 0.9900 ?
C74 H74B . 0.9900 ?
C75 H75A . 0.9900 ?
C75 H75B . 0.9900 ?
C75 C76 . 1.482(15) ?
C76 H76A . 0.9900 ?
C76 H76B . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O1 C1 O2 . . . . 1.7(13) ?
Cu1 O1 C1 C2 . . . . -178.0(6) ?
Cu1 O3 C3 O4 . . . . 3.4(12) ?
Cu1 O3 C3 C4 . . . . -177.2(6) ?
Cu1 O5 C23 O6 . . . . -0.1(17) ?
Cu1 O5 C23 C24 . . . . -177.5(7) ?
Cu1 O8 C30 O9 . . . . 5.1(14) ?
Cu1 O8 C30 C31 . . . . -176.4(6) ?
Cu1 N1 C5 C6 . . . . 176.1(8) ?
Cu1 N1 C7 C8 . . . . 179.0(7) ?
Cu1 N1 C9 C10 . . . . 175.2(8) ?
Cu2 O2 C1 O1 . . . . 1.7(13) ?
Cu2 O2 C1 C2 . . . . -178.5(6) ?
Cu2 O4 C3 O3 . . . . 0.9(12) ?
Cu2 O4 C3 C4 . . . . -178.5(6) ?
Cu2 O6 C23 O5 . . . . 4.2(17) ?
Cu2 O6 C23 C24 . . . . -178.5(7) ?
Cu2 O9 C30 O8 . . . . -1.4(15) ?
Cu2 O9 C30 C31 . . . . -179.9(7) ?
Cu2 N3 C11 C12 . . . . -175.7(9) ?
Cu2 N3 C15 C16 . . . . -172.7(8) ?
Cu2 N3 C19 C20 . . . . -171.4(8) ?
Cu2 N3 C13 C14 . . . . 171(2) ?
Cu2 N3 C17 C18 . . . . 178.6(17) ?
Cu2 N3 C21 C22 . . . . 170.3(19) ?
O5 C23 C24 C25 . . . . 172.2(10) ?
O5 C23 C24 C29 . . . . -5.5(15) ?
O6 C23 C24 C25 . . . . -5.4(15) ?
O6 C23 C24 C29 . . . . 176.9(10) ?
O7 C27 C28 C29 . . . . -177.7(10) ?
O8 C30 C31 C32 . . . . -176.3(9) ?
O8 C30 C31 C36 . . . . 4.8(14) ?
O9 C30 C31 C32 . . . . 2.3(14) ?
O9 C30 C31 C36 . . . . -176.6(10) ?
O10 C34 C35 C36 . . . . 179.8(9) ?
N1 C5 C6 N2 . . . . 5.1(15) ?
N1 C7 C8 N2 . . . . 5.0(11) ?
N1 C9 C10 N2 . . . . 6.7(14) ?
N3 C11 C12 N4 . . . . -10.6(17) ?
N3 C15 C16 N4 . . . . -8.9(14) ?
N3 C19 C20 N4 . . . . -16.8(14) ?
N3 C13 C14 N4 . . . . 18(4) ?
N3 C17 C18 N4 . . . . 4(3) ?
N3 C21 C22 N4 . . . . 13(3) ?
C23 C24 C25 C26 . . . . 179.5(10) ?
C23 C24 C29 C28 . . . . -178.6(10) ?
C24 C25 C26 C27 . . . . 1.9(17) ?
C25 C24 C29 C28 . . . . 3.7(16) ?
C25 C26 C27 O7 . . . . 178.5(10) ?
C25 C26 C27 C28 . . . . -1.9(17) ?
C26 C27 C28 C29 . . . . 2.7(16) ?
C27 C28 C29 C24 . . . . -3.6(16) ?
C29 C24 C25 C26 . . . . -2.8(16) ?
C30 C31 C32 C33 . . . . -175.8(9) ?
C30 C31 C36 C35 . . . . 177.2(9) ?
C31 C32 C33 C34 . . . . -0.8(15) ?
C32 C31 C36 C35 . . . . -1.7(15) ?
C32 C33 C34 O10 . . . . -178.1(10) ?
C32 C33 C34 C35 . . . . -3.1(15) ?
C33 C34 C35 C36 . . . . 4.5(15) ?
C34 C35 C36 C31 . . . . -2.1(15) ?
C36 C31 C32 C33 . . . . 3.2(15) ?
C5 N1 C7 C8 . . . . 57.1(10) ?
C5 N1 C9 C10 . . . . -62.2(12) ?
C6 N2 C8 C7 . . . . -62.9(11) ?
C6 N2 C10 C9 . . . . 54.2(12) ?
C7 N1 C5 C6 . . . . -62.4(12) ?
C7 N1 C9 C10 . . . . 55.3(11) ?
C8 N2 C6 C5 . . . . 57.2(13) ?
C8 N2 C10 C9 . . . . -64.3(11) ?
C9 N1 C5 C6 . . . . 54.6(13) ?
C9 N1 C7 C8 . . . . -61.7(10) ?
C10 N2 C6 C5 . . . . -60.3(13) ?
C10 N2 C8 C7 . . . . 56.9(10) ?
C11 N3 C15 C16 . . . . 63.2(12) ?
C11 N3 C19 C20 . . . . -45.2(13) ?
C12 N4 C16 C15 . . . . -53.6(13) ?
C12 N4 C20 C19 . . . . 65.7(13) ?
C15 N3 C11 C12 . . . . -52.8(13) ?
C15 N3 C19 C20 . . . . 69.3(11) ?
C16 N4 C12 C11 . . . . 66.3(14) ?
C16 N4 C20 C19 . . . . -49.5(12) ?
C19 N3 C11 C12 . . . . 60.5(14) ?
C19 N3 C15 C16 . . . . -55.0(12) ?
C20 N4 C12 C11 . . . . -50.5(15) ?
C20 N4 C16 C15 . . . . 63.0(13) ?
C13 N3 C17 C18 . . . . 58(2) ?
C13 N3 C21 C22 . . . . -71(3) ?
C14 N4 C18 C17 . . . . -56(3) ?
C14 N4 C22 C21 . . . . 55(3) ?
C17 N3 C13 C14 . . . . -69(3) ?
C17 N3 C21 C22 . . . . 44(3) ?
C18 N4 C14 C13 . . . . 44(3) ?
C18 N4 C22 C21 . . . . -63(3) ?
C21 N3 C13 C14 . . . . 53(3) ?
C21 N3 C17 C18 . . . . -55(3) ?
C22 N4 C14 C13 . . . . -73(3) ?
C22 N4 C18 C17 . . . . 52(3) ?
O11 C37 C38 O12 . . . . 58.1(18) ?
O12 C39 C40 O11 . . . . -64.1(16) ?
C37 O11 C40 C39 . . . . 64.1(17) ?
C38 O12 C39 C40 . . . . 60.2(16) ?
C39 O12 C38 C37 . . . . -57.7(18) ?
C40 O11 C37 C38 . . . . -59.5(17) ?
O13 C41 C42 O14 . . . . -64(3) ?
O14 C43 C44 O13 . . . . 35(5) ?
C41 O13 C44 C43 . . . . -31(4) ?
C42 O14 C43 C44 . . . . -49(4) ?
C43 O14 C42 C41 . . . . 61(3) ?
C44 O13 C41 C42 . . . . 46(3) ?
O16 C47 C48 O15 . . . . 54.8(19) ?
O15 C45 C46 O16 . . . . -54(2) ?
C45 O15 C48 C47 . . . . -60.3(19) ?
C46 O16 C47 C48 . . . . -49.6(18) ?
C47 O16 C46 C45 . . . . 49.6(18) ?
C48 O15 C45 C46 . . . . 60.1(19) ?
O17 C49 C50 O18 . . . . -56(2) ?
O18 C51 C52 O17 . . . . 64(2) ?
C49 O17 C52 C51 . . . . -61.3(19) ?
C50 O18 C51 C52 . . . . -60(2) ?
C51 O18 C50 C49 . . . . 57(2) ?
C52 O17 C49 C50 . . . . 56.0(16) ?
O19 C53 C54 O20 . . . . 51(3) ?
O20 C55 C56 O19 . . . . -57.9(19) ?
C53 O19 C56 C55 . . . . 54(2) ?
C54 O20 C55 C56 . . . . 58(2) ?
C55 O20 C54 C53 . . . . -53(3) ?
C56 O19 C53 C54 . . . . -52(3) ?
O21 C57 C58 O22 . . . . -56.1(15) ?
O22 C59 C60 O21 . . . . 59(2) ?
C57 O21 C60 C59 . . . . -56(2) ?
C58 O22 C59 C60 . . . . -57.3(16) ?
C59 O22 C58 C57 . . . . 55.2(14) ?
C60 O21 C57 C58 . . . . 53.9(19) ?
O23 C61 C62 O24 . . . . 63(3) ?
O24 C63 C64 O23 . . . . -56(2) ?
C61 O23 C64 C63 . . . . 58(2) ?
C62 O24 C63 C64 . . . . 56(2) ?
C63 O24 C62 C61 . . . . -58(2) ?
C64 O23 C61 C62 . . . . -62(3) ?
O25 C65 C66 O26 . . . . -66(2) ?
O26 C67 C68 O25 . . . . 61(3) ?
C65 O25 C68 C67 . . . . -62(2) ?
C66 O26 C67 C68 . . . . -61(3) ?
C67 O26 C66 C65 . . . . 61(3) ?
C68 O25 C65 C66 . . . . 67(2) ?
O27 C69 C70 O28 . . . . 61(2) ?
O28 C71 C72 O27 . . . . -54.6(15) ?
C69 O27 C72 C71 . . . . 59(2) ?
C70 O28 C71 C72 . . . . 56.9(19) ?
C71 O28 C70 C69 . . . . -60(2) ?
C72 O27 C69 C70 . . . . -61.5(19) ?
O29 C73 C74 O30 . . . . -55.5(15) ?
O30 C75 C76 O29 . . . . 57.5(14) ?
C73 O29 C76 C75 . . . . -55.2(13) ?
C74 O30 C75 C76 . . . . -55.2(13) ?
C75 O30 C74 C73 . . . . 54.9(14) ?
C76 O29 C73 C74 . . . . 53.4(12) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(6)
2 0.46(6)
