##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     'SHELXL-2018/3'
_journal_date_recd_electronic     2022-12-12
_journal_date_accepted     2023-02-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2023
_journal_volume     79
_journal_issue      4
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989023001767
_journal_coeditor_code     DJ2061
_publ_contact_author_name     'Rajendiran Venugopal'
_publ_contact_author_address
;
Department of Chemistry,
School of Basic and Applied Sciences, Central University of Tamil Nadu,
Thiruvarur 610 005,
India
;
_publ_contact_author_email     rajendiran@cutn.ac.in
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Crystal structure of
[2-({[2-(dimethylamino-κN)ethyl]imino-κN}methyl)phenolato-\
κO](1,10-phenanthroline-κ²N,N')copper(II)
perchlorate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mamindla, Anjaneyulu' .
;
Department of Chemistry,
School of Basic and Applied Sciences, Central University of Tamil Nadu,
Thiruvarur - 610 005, India
;
    'Varadhan, Manikandan' .
;
Department of Chemistry,
School of Basic and Applied Sciences, Central University of Tamil Nadu,
Thiruvarur - 610 005, India
;
    'Velusamy, Marappan' .
;
Department of Chemistry,
North Eastern Hill University,
Shillong - 793 022, India
;
    'Ulaganathan, Venkatasubramanian' .
;
School of Chemical & Biotechnology
SASTRA Deemed University
Thanjavur - 613 401
Tamil Nadu, India
;
    'Rajendiran, Venugopal' .
;
Department of Chemistry,
School of Basic and Applied Sciences, Central University of Tamil Nadu,
Thiruvarur - 610 005, India
;
_publ_section_synopsis
;
The asymmetric unit of the [Cu(L)(phen)](ClO₄) complex {L=
2-[(2-dimethylaminoethylimino)methyl]phenol} and phen = 1,10-phenanthroline)
contains two crystallographically independent molecules. It consists of
alternating layers of he two types of molecules, which stack along the
c axis.
;
_chemical_name_systematic
;\
[2-({[2-(Dimethylamino-κN)ethyl]imino-κN}methyl)phenolato-\
κO](1,10-phenanthroline-κ²N,N')copper(II)
perchlorate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C23 H23 Cu N4 O +, Cl O4 -'
_chemical_formula_sum     'C23 H23 Cl Cu N4 O5'
_chemical_formula_iupac     '[Cu (C11 H15 N2 O) (C12 H8 N2)] Cl O4'
_chemical_formula_weight     534.44
_chemical_melting_point     ?
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c a'
_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y-1/2, z-1/2'
_cell_length_a     17.8598(8)
_cell_length_b     15.0255(7)
_cell_length_c     33.920(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     9102.6(9)
_cell_formula_units_Z     16
_cell_measurement_reflns_used     28155
_cell_measurement_theta_min     3.177
_cell_measurement_theta_max     26.372
_cell_measurement_temperature     293(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.048
_exptl_crystal_size_mid     0.040
_exptl_crystal_size_min     0.032
_exptl_crystal_density_diffrn     1.560
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     4400
_exptl_absorpt_coefficient_mu     1.121
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_absorpt_correction_T_min     0.79147
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Xcalibur, Eos, Gemini'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.0640
_diffrn_reflns_number     28151
_diffrn_reflns_av_R_equivalents     0.0458
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_theta_min     3.177
_diffrn_reflns_theta_max     26.372
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -40
_diffrn_reflns_limit_l_max     42
_refine_special_details
;
Data collection: A crystal of complex I was mounted on a glass fiber.
Data were collected on an Oxford Diffraction Xcalibur EOS Gemini
Diffractometer at ambient temperature using graphite-monochromated Mo Kα
radiation (λ = 0.7107 Å). The structure was solved with SHELXT (Sheldrick,
2015a) and refined with SHELXL (Sheldrick, 2015b). The graphic interface
package PLATON (Spek, 2020), ORTEP (Burnett & Johnson, 1996) and Mercury
(Macrae et al., 2020) were used for analysis and generation of images.
Non-hydrogen atoms were refined anisotropically.
;
_reflns_number_total     9292
_reflns_number_gt     6329
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0891
_refine_ls_R_factor_gt     0.0535
_refine_ls_wR_factor_gt     0.1121
_refine_ls_wR_factor_ref     0.1298
_refine_ls_goodness_of_fit_ref     1.047
_refine_ls_restrained_S_all     1.058
_refine_ls_number_reflns     9292
_refine_ls_number_parameters     663
_refine_ls_number_restraints     154
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'w=1/[σ²(Fo²)+(0.0401P)²+10.7563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.935
_refine_diff_density_min     -0.420
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009), enCIFer (Allen et al., 2004),
publCIF (Westrip, 2012), PLATON (Spek, 2020)
;
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 0.81742(3) 0.43972(3) 0.24313(2) 0.03202(13) Uani d 1 . .
    Cu Cu2 0.83369(3) 0.67803(3) 0.47565(2) 0.03479(14) Uani d 1 . .
    O O1 0.87548(16) 0.33345(18) 0.24931(8) 0.0417(7) Uani d 1 . .
    O O2 0.88228(16) 0.56677(18) 0.46583(8) 0.0428(7) Uani d 1 . .
    N N1 0.80139(17) 0.4198(2) 0.18778(9) 0.0329(7) Uani d 1 . .
    N N2 0.82238(17) 0.5766(2) 0.22508(9) 0.0340(7) Uani d 1 . .
    N N3 0.82613(17) 0.4625(2) 0.30162(9) 0.0320(7) Uani d 1 . .
    N N4 0.69757(17) 0.4291(2) 0.26310(9) 0.0354(7) Uani d 1 . .
    N N5 0.8188(2) 0.6527(2) 0.53054(10) 0.0431(9) Uani d 1 . .
    N N6 0.83297(17) 0.8127(2) 0.49442(10) 0.0382(8) Uani d 1 . .
    N N7 0.84254(17) 0.7071(2) 0.41738(9) 0.0345(7) Uani d 1 . .
    N N8 0.71511(18) 0.6647(2) 0.45510(9) 0.0363(8) Uani d 1 . .
    C C1 0.8861(2) 0.2715(2) 0.22294(11) 0.0337(9) Uani d 1 . .
    C C2 0.9272(2) 0.1952(3) 0.23366(14) 0.0442(10) Uani d 1 . .
    H H2 0.947412 0.191565 0.258877 0.053 Uiso calc 1 . .
    C C3 0.9382(2) 0.1260(3) 0.20769(15) 0.0482(12) Uani d 1 . .
    H H3 0.964274 0.075734 0.215921 0.058 Uiso calc 1 . .
    C C4 0.9110(2) 0.1301(3) 0.16951(14) 0.0486(11) Uani d 1 . .
    H H4 0.918553 0.083030 0.152142 0.058 Uiso calc 1 . .
    C C5 0.8730(2) 0.2043(3) 0.15776(13) 0.0430(10) Uani d 1 . .
    H H5 0.855520 0.207798 0.131978 0.052 Uiso calc 1 . .
    C C6 0.8596(2) 0.2757(2) 0.18367(11) 0.0337(9) Uani d 1 . .
    C C7 0.8202(2) 0.3509(3) 0.16796(11) 0.0330(9) Uani d 1 . .
    H H7 0.807316 0.349462 0.141397 0.040 Uiso calc 1 . .
    C C8 0.7694(3) 0.4979(3) 0.16863(12) 0.0446(11) Uani d 1 . .
    H H8A 0.717826 0.506449 0.176737 0.054 Uiso calc 1 . .
    H H8B 0.770938 0.491494 0.140189 0.054 Uiso calc 1 . .
    C C9 0.8169(3) 0.5746(3) 0.18160(13) 0.0501(12) Uani d 1 . .
    H H9A 0.866550 0.569102 0.170287 0.060 Uiso calc 1 . .
    H H9B 0.795080 0.629873 0.172247 0.060 Uiso calc 1 . .
    C C10 0.8941(3) 0.6170(3) 0.23719(16) 0.0595(13) Uani d 1 . .
    H H10A 0.934812 0.583264 0.226281 0.089 Uiso calc 1 . .
    H H10B 0.897643 0.616765 0.265432 0.089 Uiso calc 1 . .
    H H10C 0.896568 0.677117 0.227737 0.089 Uiso calc 1 . .
    C C11 0.7615(3) 0.6296(3) 0.24258(14) 0.0537(12) Uani d 1 . .
    H H11A 0.763968 0.625587 0.270795 0.081 Uiso calc 1 . .
    H H11B 0.714111 0.607164 0.233643 0.081 Uiso calc 1 . .
    H H11C 0.766675 0.690688 0.234707 0.081 Uiso calc 1 . .
    C C12 0.8900(2) 0.4684(3) 0.32089(12) 0.0414(10) Uani d 1 . .
    H H12 0.934521 0.462017 0.306958 0.050 Uiso calc 1 . .
    C C13 0.8933(3) 0.4838(3) 0.36151(13) 0.0490(11) Uani d 1 . .
    H H13 0.939374 0.488978 0.374070 0.059 Uiso calc 1 . .
    C C14 0.8291(3) 0.4912(3) 0.38247(12) 0.0465(11) Uani d 1 . .
    H H14 0.830755 0.502418 0.409422 0.056 Uiso calc 1 . .
    C C15 0.7599(2) 0.4819(2) 0.36316(11) 0.0368(9) Uani d 1 . .
    C C16 0.7609(2) 0.4667(2) 0.32245(11) 0.0301(8) Uani d 1 . .
    C C17 0.6921(2) 0.4504(2) 0.30172(11) 0.0329(9) Uani d 1 . .
    C C18 0.6353(2) 0.4067(3) 0.24435(12) 0.0427(10) Uani d 1 . .
    H H18 0.638294 0.391219 0.217854 0.051 Uiso calc 1 . .
    C C19 0.5647(2) 0.4055(3) 0.26280(15) 0.0528(12) Uani d 1 . .
    H H19 0.522211 0.388547 0.248859 0.063 Uiso calc 1 . .
    C C20 0.5598(2) 0.4294(3) 0.30130(15) 0.0495(11) Uani d 1 . .
    H H20 0.513344 0.430513 0.313678 0.059 Uiso calc 1 . .
    C C21 0.6242(2) 0.4524(3) 0.32249(12) 0.0395(10) Uani d 1 . .
    C C22 0.6243(3) 0.4718(3) 0.36356(13) 0.0477(11) Uani d 1 . .
    H H22 0.579133 0.475757 0.377102 0.057 Uiso calc 1 . .
    C C23 0.6889(3) 0.4844(3) 0.38292(13) 0.0471(11) Uani d 1 . .
    H H23 0.687706 0.494976 0.409920 0.057 Uiso calc 1 . .
    C C24 0.8926(2) 0.5020(3) 0.49110(13) 0.0417(10) Uani d 1 . .
    C C25 0.9310(3) 0.4249(3) 0.47817(15) 0.0526(12) Uani d 1 . .
    H H25 0.949904 0.422418 0.452650 0.063 Uiso calc 1 . .
    C C26 0.9405(3) 0.3534(3) 0.5032(2) 0.0691(16) Uani d 1 . .
    H H26 0.964649 0.302654 0.493954 0.083 Uiso calc 1 . .
    C C27 0.9149(3) 0.3554(4) 0.5416(2) 0.0746(18) Uani d 1 . .
    H H27 0.921524 0.306329 0.557955 0.090 Uiso calc 1 . .
    C C28 0.8802(3) 0.4293(3) 0.55532(15) 0.0618(14) Uani d 1 . .
    H H28 0.863768 0.430882 0.581323 0.074 Uiso calc 1 . .
    C C29 0.8686(2) 0.5037(3) 0.53095(13) 0.0440(11) Uani d 1 . .
    C C30 0.8346(2) 0.5799(3) 0.54829(12) 0.0450(11) Uani d 1 . .
    H H30 0.822847 0.576548 0.574952 0.054 Uiso calc 1 . .
    C C31 0.7896(3) 0.7301(3) 0.55210(13) 0.0547(12) Uani d 1 . .
    H H31A 0.795714 0.722062 0.580293 0.066 Uiso calc 1 . .
    H H31B 0.736946 0.738936 0.546402 0.066 Uiso calc 1 . .
    C C32 0.8350(3) 0.8079(3) 0.53790(13) 0.0564(13) Uani d 1 . .
    H H32A 0.814990 0.862515 0.548954 0.068 Uiso calc 1 . .
    H H32B 0.886390 0.801664 0.546723 0.068 Uiso calc 1 . .
    C C33 0.8999(3) 0.8603(3) 0.47925(15) 0.0572(13) Uani d 1 . .
    H H33A 0.944135 0.826873 0.485509 0.086 Uiso calc 1 . .
    H H33B 0.902915 0.918063 0.491273 0.086 Uiso calc 1 . .
    H H33C 0.895941 0.866840 0.451177 0.086 Uiso calc 1 . .
    C C34 0.7662(3) 0.8622(3) 0.48093(14) 0.0536(12) Uani d 1 . .
    H H34A 0.764277 0.861685 0.452652 0.080 Uiso calc 1 . .
    H H34B 0.768947 0.922572 0.490101 0.080 Uiso calc 1 . .
    H H34C 0.721893 0.834536 0.491295 0.080 Uiso calc 1 . .
    C C35 0.6536(2) 0.6372(3) 0.47315(13) 0.0450(10) Uani d 1 . .
    H H35 0.657234 0.618632 0.499238 0.054 Uiso calc 1 . .
    C C36 0.5840(2) 0.6347(3) 0.45499(15) 0.0510(12) Uani d 1 . .
    H H36 0.542601 0.612444 0.468375 0.061 Uiso calc 1 . .
    C C37 0.5769(2) 0.6653(3) 0.41728(15) 0.0513(12) Uani d 1 . .
    H H37 0.530197 0.666457 0.405194 0.062 Uiso calc 1 . .
    C C38 0.6404(2) 0.6951(3) 0.39685(13) 0.0407(10) Uani d 1 . .
    C C39 0.7089(2) 0.6920(2) 0.41710(11) 0.0332(9) Uani d 1 . .
    C C40 0.7771(2) 0.7126(2) 0.39697(11) 0.0304(8) Uani d 1 . .
    C C41 0.7759(2) 0.7336(2) 0.35643(11) 0.0362(9) Uani d 1 . .
    C C42 0.7043(3) 0.7409(3) 0.33722(13) 0.0485(12) Uani d 1 . .
    H H42 0.702256 0.757948 0.310885 0.058 Uiso calc 1 . .
    C C43 0.6401(3) 0.7234(3) 0.35672(13) 0.0479(11) Uani d 1 . .
    H H43 0.594667 0.729995 0.343685 0.058 Uiso calc 1 . .
    C C44 0.8442(3) 0.7446(3) 0.33738(12) 0.0431(10) Uani d 1 . .
    H H44 0.845331 0.757961 0.310617 0.052 Uiso calc 1 . .
    C C45 0.9090(3) 0.7359(3) 0.35772(13) 0.0475(11) Uani d 1 . .
    H H45 0.954831 0.742011 0.345003 0.057 Uiso calc 1 . .
    C C46 0.9061(2) 0.7176(3) 0.39810(13) 0.0440(10) Uani d 1 . .
    H H46 0.950814 0.712544 0.411947 0.053 Uiso calc 1 . .
    Cl Cl1 0.5801(4) 0.5616(5) 0.5795(2) 0.0407(13) Uani d 0.611(15) A 1
    O O3 0.5685(6) 0.4918(7) 0.6068(3) 0.090(3) Uani d 0.611(15) A 1
    O O4 0.6566(5) 0.5808(9) 0.5742(3) 0.078(3) Uani d 0.611(15) A 1
    O O5 0.5446(5) 0.6364(7) 0.5961(4) 0.101(3) Uani d 0.611(15) A 1
    O O6 0.5472(7) 0.5411(8) 0.5426(3) 0.074(3) Uani d 0.611(15) A 1
    Cl Cl1A 0.5833(7) 0.5590(9) 0.5804(4) 0.054(2) Uani d 0.389(15) A 2
    O O3A 0.5637(8) 0.5389(14) 0.6192(3) 0.084(4) Uani d 0.389(15) A 2
    O O4A 0.6590(8) 0.5378(11) 0.5739(6) 0.071(4) Uani d 0.389(15) A 2
    O O5A 0.5740(10) 0.6517(7) 0.5773(5) 0.092(4) Uani d 0.389(15) A 2
    O O6A 0.5382(12) 0.5148(11) 0.5527(5) 0.079(4) Uani d 0.389(15) A 2
    Cl Cl2 0.92437(6) 0.67480(8) 0.64438(3) 0.0492(3) Uani d 1 . .
    O O7 0.8485(2) 0.6921(4) 0.65003(14) 0.1193(18) Uani d 1 . .
    O O8 0.9511(3) 0.6909(4) 0.60710(12) 0.127(2) Uani d 1 . .
    O O9 0.9674(2) 0.7083(4) 0.67422(14) 0.141(2) Uani d 1 . .
    O O10 0.9281(4) 0.5837(3) 0.6502(2) 0.168(3) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . 1.915(3) y
    Cu1 N1 . 1.923(3) y
    Cu1 N3 . 2.019(3) y
    Cu1 N2 . 2.148(3) y
    Cu1 N4 . 2.251(3) y
    Cu2 O2 . 1.913(3) y
    Cu2 N5 . 1.919(3) y
    Cu2 N7 . 2.030(3) y
    Cu2 N6 . 2.121(3) y
    Cu2 N8 . 2.238(3) y
    O1 C1 . 1.305(4) ?
    O2 C24 . 1.310(5) ?
    N1 C7 . 1.280(5) ?
    N1 C8 . 1.457(5) ?
    N2 C11 . 1.473(5) ?
    N2 C10 . 1.476(5) ?
    N2 C9 . 1.479(5) ?
    N3 C12 . 1.317(5) ?
    N3 C16 . 1.365(5) ?
    N4 C18 . 1.325(5) ?
    N4 C17 . 1.352(5) ?
    N5 C30 . 1.280(5) ?
    N5 C31 . 1.468(5) ?
    N6 C32 . 1.477(5) ?
    N6 C34 . 1.479(5) ?
    N6 C33 . 1.485(5) ?
    N7 C46 . 1.319(5) ?
    N7 C40 . 1.361(5) ?
    N8 C35 . 1.324(5) ?
    N8 C39 . 1.357(5) ?
    C1 C2 . 1.408(5) ?
    C1 C6 . 1.415(5) ?
    C2 C3 . 1.378(6) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.384(6) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.365(6) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.407(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.434(5) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.497(6) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
    C12 C13 . 1.399(6) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.354(6) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.406(6) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.400(5) ?
    C15 C23 . 1.434(6) ?
    C16 C17 . 1.436(5) ?
    C17 C21 . 1.403(5) ?
    C18 C19 . 1.407(6) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.358(6) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.400(6) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.423(6) ?
    C22 C23 . 1.342(6) ?
    C22 H22 . 0.9300 ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.416(6) ?
    C24 C29 . 1.418(6) ?
    C25 C26 . 1.379(7) ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.382(8) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.354(8) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.406(6) ?
    C28 H28 . 0.9300 ?
    C29 C30 . 1.423(6) ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.502(6) ?
    C31 H31A . 0.9700 ?
    C31 H31B . 0.9700 ?
    C32 H32A . 0.9700 ?
    C32 H32B . 0.9700 ?
    C33 H33A . 0.9600 ?
    C33 H33B . 0.9600 ?
    C33 H33C . 0.9600 ?
    C34 H34A . 0.9600 ?
    C34 H34B . 0.9600 ?
    C34 H34C . 0.9600 ?
    C35 C36 . 1.388(6) ?
    C35 H35 . 0.9300 ?
    C36 C37 . 1.365(6) ?
    C36 H36 . 0.9300 ?
    C37 C38 . 1.402(6) ?
    C37 H37 . 0.9300 ?
    C38 C39 . 1.403(5) ?
    C38 C43 . 1.426(6) ?
    C39 C40 . 1.431(5) ?
    C40 C41 . 1.411(5) ?
    C41 C44 . 1.389(6) ?
    C41 C42 . 1.440(6) ?
    C42 C43 . 1.349(6) ?
    C42 H42 . 0.9300 ?
    C43 H43 . 0.9300 ?
    C44 C45 . 1.354(6) ?
    C44 H44 . 0.9300 ?
    C45 C46 . 1.398(6) ?
    C45 H45 . 0.9300 ?
    C46 H46 . 0.9300 ?
    Cl1 O4 . 1.407(8) y
    Cl1 O5 . 1.409(8) y
    Cl1 O3 . 1.415(8) y
    Cl1 O6 . 1.417(8) y
    Cl1A O3A . 1.396(12) ?
    Cl1A O6A . 1.403(12) ?
    Cl1A O4A . 1.406(12) ?
    Cl1A O5A . 1.408(12) ?
    Cl2 O9 . 1.367(4) y
    Cl2 O8 . 1.373(4) y
    Cl2 O10 . 1.385(5) y
    Cl2 O7 . 1.393(4) y
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 . . 93.32(12) y
    O1 Cu1 N3 . . 89.55(12) y
    N1 Cu1 N3 . . 175.79(13) y
    O1 Cu1 N2 . . 143.82(12) y
    N1 Cu1 N2 . . 82.91(13) y
    N3 Cu1 N2 . . 96.57(12) y
    O1 Cu1 N4 . . 114.99(12) y
    N1 Cu1 N4 . . 98.12(12) y
    N3 Cu1 N4 . . 77.86(12) y
    N2 Cu1 N4 . . 101.14(12) y
    O2 Cu2 N5 . . 93.37(13) y
    O2 Cu2 N7 . . 89.04(12) y
    N5 Cu2 N7 . . 176.36(14) y
    O2 Cu2 N6 . . 152.70(12) y
    N5 Cu2 N6 . . 84.08(14) y
    N7 Cu2 N6 . . 95.01(13) y
    O2 Cu2 N8 . . 107.27(12) y
    N5 Cu2 N8 . . 98.80(13) y
    N7 Cu2 N8 . . 77.87(12) y
    N6 Cu2 N8 . . 99.97(12) y
    C1 O1 Cu1 . . 126.8(2) ?
    C24 O2 Cu2 . . 126.8(3) ?
    C7 N1 C8 . . 121.3(3) ?
    C7 N1 Cu1 . . 126.9(3) ?
    C8 N1 Cu1 . . 111.6(2) ?
    C11 N2 C10 . . 107.9(3) ?
    C11 N2 C9 . . 111.3(3) ?
    C10 N2 C9 . . 110.1(3) ?
    C11 N2 Cu1 . . 111.9(2) ?
    C10 N2 Cu1 . . 110.5(3) ?
    C9 N2 Cu1 . . 105.2(2) ?
    C12 N3 C16 . . 118.7(3) ?
    C12 N3 Cu1 . . 124.4(3) ?
    C16 N3 Cu1 . . 116.8(2) ?
    C18 N4 C17 . . 117.7(3) ?
    C18 N4 Cu1 . . 132.2(3) ?
    C17 N4 Cu1 . . 110.1(2) ?
    C30 N5 C31 . . 121.4(4) ?
    C30 N5 Cu2 . . 126.5(3) ?
    C31 N5 Cu2 . . 112.1(3) ?
    C32 N6 C34 . . 110.7(4) ?
    C32 N6 C33 . . 110.5(3) ?
    C34 N6 C33 . . 107.4(3) ?
    C32 N6 Cu2 . . 104.7(3) ?
    C34 N6 Cu2 . . 113.1(3) ?
    C33 N6 Cu2 . . 110.5(3) ?
    C46 N7 C40 . . 118.6(3) ?
    C46 N7 Cu2 . . 125.1(3) ?
    C40 N7 Cu2 . . 116.2(2) ?
    C35 N8 C39 . . 117.7(4) ?
    C35 N8 Cu2 . . 132.0(3) ?
    C39 N8 Cu2 . . 110.3(2) ?
    O1 C1 C2 . . 118.6(4) ?
    O1 C1 C6 . . 124.3(3) ?
    C2 C1 C6 . . 117.0(4) ?
    C3 C2 C1 . . 121.6(4) ?
    C3 C2 H2 . . 119.2 ?
    C1 C2 H2 . . 119.2 ?
    C2 C3 C4 . . 121.0(4) ?
    C2 C3 H3 . . 119.5 ?
    C4 C3 H3 . . 119.5 ?
    C5 C4 C3 . . 118.9(4) ?
    C5 C4 H4 . . 120.5 ?
    C3 C4 H4 . . 120.5 ?
    C4 C5 C6 . . 121.7(4) ?
    C4 C5 H5 . . 119.2 ?
    C6 C5 H5 . . 119.2 ?
    C5 C6 C1 . . 119.8(4) ?
    C5 C6 C7 . . 116.9(4) ?
    C1 C6 C7 . . 123.4(3) ?
    N1 C7 C6 . . 124.8(3) ?
    N1 C7 H7 . . 117.6 ?
    C6 C7 H7 . . 117.6 ?
    N1 C8 C9 . . 105.5(3) ?
    N1 C8 H8A . . 110.6 ?
    C9 C8 H8A . . 110.6 ?
    N1 C8 H8B . . 110.6 ?
    C9 C8 H8B . . 110.6 ?
    H8A C8 H8B . . 108.8 ?
    N2 C9 C8 . . 110.2(3) ?
    N2 C9 H9A . . 109.6 ?
    C8 C9 H9A . . 109.6 ?
    N2 C9 H9B . . 109.6 ?
    C8 C9 H9B . . 109.6 ?
    H9A C9 H9B . . 108.1 ?
    N2 C10 H10A . . 109.5 ?
    N2 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    N2 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    N2 C11 H11A . . 109.5 ?
    N2 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    N2 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    N3 C12 C13 . . 122.4(4) ?
    N3 C12 H12 . . 118.8 ?
    C13 C12 H12 . . 118.8 ?
    C14 C13 C12 . . 119.7(4) ?
    C14 C13 H13 . . 120.2 ?
    C12 C13 H13 . . 120.2 ?
    C13 C14 C15 . . 119.5(4) ?
    C13 C14 H14 . . 120.3 ?
    C15 C14 H14 . . 120.3 ?
    C16 C15 C14 . . 117.7(4) ?
    C16 C15 C23 . . 118.4(4) ?
    C14 C15 C23 . . 123.8(4) ?
    N3 C16 C15 . . 121.9(4) ?
    N3 C16 C17 . . 118.0(3) ?
    C15 C16 C17 . . 120.0(4) ?
    N4 C17 C21 . . 123.6(4) ?
    N4 C17 C16 . . 116.9(3) ?
    C21 C17 C16 . . 119.3(4) ?
    N4 C18 C19 . . 122.8(4) ?
    N4 C18 H18 . . 118.6 ?
    C19 C18 H18 . . 118.6 ?
    C20 C19 C18 . . 118.8(4) ?
    C20 C19 H19 . . 120.6 ?
    C18 C19 H19 . . 120.6 ?
    C19 C20 C21 . . 120.4(4) ?
    C19 C20 H20 . . 119.8 ?
    C21 C20 H20 . . 119.8 ?
    C20 C21 C17 . . 116.6(4) ?
    C20 C21 C22 . . 123.7(4) ?
    C17 C21 C22 . . 119.7(4) ?
    C23 C22 C21 . . 120.6(4) ?
    C23 C22 H22 . . 119.7 ?
    C21 C22 H22 . . 119.7 ?
    C22 C23 C15 . . 121.9(4) ?
    C22 C23 H23 . . 119.1 ?
    C15 C23 H23 . . 119.1 ?
    O2 C24 C25 . . 118.2(4) ?
    O2 C24 C29 . . 124.6(4) ?
    C25 C24 C29 . . 117.2(4) ?
    C26 C25 C24 . . 120.4(5) ?
    C26 C25 H25 . . 119.8 ?
    C24 C25 H25 . . 119.8 ?
    C25 C26 C27 . . 121.5(5) ?
    C25 C26 H26 . . 119.2 ?
    C27 C26 H26 . . 119.2 ?
    C28 C27 C26 . . 119.6(5) ?
    C28 C27 H27 . . 120.2 ?
    C26 C27 H27 . . 120.2 ?
    C27 C28 C29 . . 121.2(5) ?
    C27 C28 H28 . . 119.4 ?
    C29 C28 H28 . . 119.4 ?
    C28 C29 C24 . . 120.1(4) ?
    C28 C29 C30 . . 117.4(4) ?
    C24 C29 C30 . . 122.5(4) ?
    N5 C30 C29 . . 126.0(4) ?
    N5 C30 H30 . . 117.0 ?
    C29 C30 H30 . . 117.0 ?
    N5 C31 C32 . . 105.4(4) ?
    N5 C31 H31A . . 110.7 ?
    C32 C31 H31A . . 110.7 ?
    N5 C31 H31B . . 110.7 ?
    C32 C31 H31B . . 110.7 ?
    H31A C31 H31B . . 108.8 ?
    N6 C32 C31 . . 110.2(4) ?
    N6 C32 H32A . . 109.6 ?
    C31 C32 H32A . . 109.6 ?
    N6 C32 H32B . . 109.6 ?
    C31 C32 H32B . . 109.6 ?
    H32A C32 H32B . . 108.1 ?
    N6 C33 H33A . . 109.5 ?
    N6 C33 H33B . . 109.5 ?
    H33A C33 H33B . . 109.5 ?
    N6 C33 H33C . . 109.5 ?
    H33A C33 H33C . . 109.5 ?
    H33B C33 H33C . . 109.5 ?
    N6 C34 H34A . . 109.5 ?
    N6 C34 H34B . . 109.5 ?
    H34A C34 H34B . . 109.5 ?
    N6 C34 H34C . . 109.5 ?
    H34A C34 H34C . . 109.5 ?
    H34B C34 H34C . . 109.5 ?
    N8 C35 C36 . . 123.1(4) ?
    N8 C35 H35 . . 118.4 ?
    C36 C35 H35 . . 118.4 ?
    C37 C36 C35 . . 119.3(4) ?
    C37 C36 H36 . . 120.3 ?
    C35 C36 H36 . . 120.3 ?
    C36 C37 C38 . . 119.7(4) ?
    C36 C37 H37 . . 120.1 ?
    C38 C37 H37 . . 120.1 ?
    C37 C38 C39 . . 116.9(4) ?
    C37 C38 C43 . . 124.3(4) ?
    C39 C38 C43 . . 118.7(4) ?
    N8 C39 C38 . . 123.1(4) ?
    N8 C39 C40 . . 116.6(3) ?
    C38 C39 C40 . . 120.1(4) ?
    N7 C40 C41 . . 121.5(4) ?
    N7 C40 C39 . . 118.4(3) ?
    C41 C40 C39 . . 120.0(3) ?
    C44 C41 C40 . . 117.8(4) ?
    C44 C41 C42 . . 124.0(4) ?
    C40 C41 C42 . . 118.1(4) ?
    C43 C42 C41 . . 121.2(4) ?
    C43 C42 H42 . . 119.4 ?
    C41 C42 H42 . . 119.4 ?
    C42 C43 C38 . . 121.5(4) ?
    C42 C43 H43 . . 119.2 ?
    C38 C43 H43 . . 119.2 ?
    C45 C44 C41 . . 120.1(4) ?
    C45 C44 H44 . . 120.0 ?
    C41 C44 H44 . . 120.0 ?
    C44 C45 C46 . . 119.1(4) ?
    C44 C45 H45 . . 120.4 ?
    C46 C45 H45 . . 120.4 ?
    N7 C46 C45 . . 122.8(4) ?
    N7 C46 H46 . . 118.6 ?
    C45 C46 H46 . . 118.6 ?
    O4 Cl1 O5 . . 109.0(7) ?
    O4 Cl1 O3 . . 112.2(7) ?
    O5 Cl1 O3 . . 105.2(6) ?
    O4 Cl1 O6 . . 109.6(7) ?
    O5 Cl1 O6 . . 109.9(8) ?
    O3 Cl1 O6 . . 110.9(7) ?
    O3A Cl1A O6A . . 112.6(12) ?
    O3A Cl1A O4A . . 109.9(13) ?
    O6A Cl1A O4A . . 109.9(13) ?
    O3A Cl1A O5A . . 104.8(11) ?
    O6A Cl1A O5A . . 110.5(12) ?
    O4A Cl1A O5A . . 109.0(11) ?
    O9 Cl2 O8 . . 115.0(3) ?
    O9 Cl2 O10 . . 103.4(4) ?
    O8 Cl2 O10 . . 106.7(4) ?
    O9 Cl2 O7 . . 112.1(3) ?
    O8 Cl2 O7 . . 115.6(3) ?
    O10 Cl2 O7 . . 102.3(4) ?
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 C2 . . . . -176.3(3) ?
    Cu1 O1 C1 C6 . . . . 4.2(5) ?
    O1 C1 C2 C3 . . . . 177.6(4) ?
    C6 C1 C2 C3 . . . . -2.9(6) ?
    C1 C2 C3 C4 . . . . 2.0(7) ?
    C2 C3 C4 C5 . . . . 0.1(7) ?
    C3 C4 C5 C6 . . . . -1.2(6) ?
    C4 C5 C6 C1 . . . . 0.2(6) ?
    C4 C5 C6 C7 . . . . 179.0(4) ?
    O1 C1 C6 C5 . . . . -178.8(4) ?
    C2 C1 C6 C5 . . . . 1.8(5) ?
    O1 C1 C6 C7 . . . . 2.5(6) ?
    C2 C1 C6 C7 . . . . -176.9(3) ?
    C8 N1 C7 C6 . . . . 172.5(4) ?
    Cu1 N1 C7 C6 . . . . -2.2(6) ?
    C5 C6 C7 N1 . . . . 177.6(4) ?
    C1 C6 C7 N1 . . . . -3.7(6) ?
    C7 N1 C8 C9 . . . . -126.6(4) ?
    Cu1 N1 C8 C9 . . . . 48.9(4) ?
    C11 N2 C9 C8 . . . . -89.4(4) ?
    C10 N2 C9 C8 . . . . 151.0(4) ?
    Cu1 N2 C9 C8 . . . . 32.0(4) ?
    N1 C8 C9 N2 . . . . -52.8(4) ?
    C16 N3 C12 C13 . . . . -3.8(6) ?
    Cu1 N3 C12 C13 . . . . -179.7(3) ?
    N3 C12 C13 C14 . . . . 1.5(7) ?
    C12 C13 C14 C15 . . . . 1.0(7) ?
    C13 C14 C15 C16 . . . . -1.1(6) ?
    C13 C14 C15 C23 . . . . 176.9(4) ?
    C12 N3 C16 C15 . . . . 3.6(5) ?
    Cu1 N3 C16 C15 . . . . 179.8(3) ?
    C12 N3 C16 C17 . . . . -173.3(3) ?
    Cu1 N3 C16 C17 . . . . 3.0(4) ?
    C14 C15 C16 N3 . . . . -1.2(5) ?
    C23 C15 C16 N3 . . . . -179.3(3) ?
    C14 C15 C16 C17 . . . . 175.6(3) ?
    C23 C15 C16 C17 . . . . -2.5(5) ?
    C18 N4 C17 C21 . . . . -1.7(6) ?
    Cu1 N4 C17 C21 . . . . 178.2(3) ?
    C18 N4 C17 C16 . . . . 174.6(3) ?
    Cu1 N4 C17 C16 . . . . -5.5(4) ?
    N3 C16 C17 N4 . . . . 2.2(5) ?
    C15 C16 C17 N4 . . . . -174.7(3) ?
    N3 C16 C17 C21 . . . . 178.7(3) ?
    C15 C16 C17 C21 . . . . 1.8(5) ?
    C17 N4 C18 C19 . . . . 0.7(6) ?
    Cu1 N4 C18 C19 . . . . -179.2(3) ?
    N4 C18 C19 C20 . . . . 1.0(7) ?
    C18 C19 C20 C21 . . . . -1.8(7) ?
    C19 C20 C21 C17 . . . . 0.9(6) ?
    C19 C20 C21 C22 . . . . -175.2(4) ?
    N4 C17 C21 C20 . . . . 0.9(6) ?
    C16 C17 C21 C20 . . . . -175.3(3) ?
    N4 C17 C21 C22 . . . . 177.1(4) ?
    C16 C17 C21 C22 . . . . 0.9(6) ?
    C20 C21 C22 C23 . . . . 173.0(4) ?
    C17 C21 C22 C23 . . . . -2.9(6) ?
    C21 C22 C23 C15 . . . . 2.1(6) ?
    C16 C15 C23 C22 . . . . 0.6(6) ?
    C14 C15 C23 C22 . . . . -177.4(4) ?
    Cu2 O2 C24 C25 . . . . -179.2(3) ?
    Cu2 O2 C24 C29 . . . . 0.0(6) ?
    O2 C24 C25 C26 . . . . -177.3(4) ?
    C29 C24 C25 C26 . . . . 3.4(6) ?
    C24 C25 C26 C27 . . . . -1.8(7) ?
    C25 C26 C27 C28 . . . . -0.5(8) ?
    C26 C27 C28 C29 . . . . 1.0(8) ?
    C27 C28 C29 C24 . . . . 0.8(7) ?
    C27 C28 C29 C30 . . . . -177.3(4) ?
    O2 C24 C29 C28 . . . . 177.8(4) ?
    C25 C24 C29 C28 . . . . -2.9(6) ?
    O2 C24 C29 C30 . . . . -4.1(6) ?
    C25 C24 C29 C30 . . . . 175.1(4) ?
    C31 N5 C30 C29 . . . . -174.6(4) ?
    Cu2 N5 C30 C29 . . . . 1.9(6) ?
    C28 C29 C30 N5 . . . . -178.8(4) ?
    C24 C29 C30 N5 . . . . 3.1(7) ?
    C30 N5 C31 C32 . . . . 132.7(4) ?
    Cu2 N5 C31 C32 . . . . -44.2(4) ?
    C34 N6 C32 C31 . . . . 85.7(4) ?
    C33 N6 C32 C31 . . . . -155.4(4) ?
    Cu2 N6 C32 C31 . . . . -36.4(4) ?
    N5 C31 C32 N6 . . . . 53.2(5) ?
    C39 N8 C35 C36 . . . . 0.3(6) ?
    Cu2 N8 C35 C36 . . . . 179.3(3) ?
    N8 C35 C36 C37 . . . . -2.8(7) ?
    C35 C36 C37 C38 . . . . 2.8(7) ?
    C36 C37 C38 C39 . . . . -0.4(6) ?
    C36 C37 C38 C43 . . . . 176.1(4) ?
    C35 N8 C39 C38 . . . . 2.3(6) ?
    Cu2 N8 C39 C38 . . . . -177.0(3) ?
    C35 N8 C39 C40 . . . . -173.7(3) ?
    Cu2 N8 C39 C40 . . . . 7.1(4) ?
    C37 C38 C39 N8 . . . . -2.2(6) ?
    C43 C38 C39 N8 . . . . -179.0(4) ?
    C37 C38 C39 C40 . . . . 173.6(4) ?
    C43 C38 C39 C40 . . . . -3.1(6) ?
    C46 N7 C40 C41 . . . . -3.3(5) ?
    Cu2 N7 C40 C41 . . . . 179.1(3) ?
    C46 N7 C40 C39 . . . . 173.5(3) ?
    Cu2 N7 C40 C39 . . . . -4.1(4) ?
    N8 C39 C40 N7 . . . . -2.6(5) ?
    C38 C39 C40 N7 . . . . -178.7(3) ?
    N8 C39 C40 C41 . . . . 174.2(3) ?
    C38 C39 C40 C41 . . . . -1.8(5) ?
    N7 C40 C41 C44 . . . . 2.9(5) ?
    C39 C40 C41 C44 . . . . -173.9(3) ?
    N7 C40 C41 C42 . . . . -178.1(3) ?
    C39 C40 C41 C42 . . . . 5.2(5) ?
    C44 C41 C42 C43 . . . . 175.4(4) ?
    C40 C41 C42 C43 . . . . -3.6(6) ?
    C41 C42 C43 C38 . . . . -1.4(6) ?
    C37 C38 C43 C42 . . . . -171.7(4) ?
    C39 C38 C43 C42 . . . . 4.8(6) ?
    C40 C41 C44 C45 . . . . -0.5(6) ?
    C42 C41 C44 C45 . . . . -179.5(4) ?
    C41 C44 C45 C46 . . . . -1.3(6) ?
    C40 N7 C46 C45 . . . . 1.4(6) ?
    Cu2 N7 C46 C45 . . . . 178.7(3) ?
    C44 C45 C46 N7 . . . . 0.9(6) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C4 H4 O10 8_565 0.93 2.51 3.293(7) 141.7 yes
    C7 H7 O4 2_664 0.93 2.59 3.368(13) 141.4 yes
    C14 H14 O2 . 0.93 2.33 3.191(5) 153.3 yes
    C22 H22 O3A 5_666 0.93 2.56 3.411(14) 151.8 yes
    C27 H27 O5A 7_755 0.93 2.41 3.296(13) 158.2 yes
    C31 H31A O7 . 0.97 2.59 3.530(7) 164.6 yes
    C36 H36 O6A 5_666 0.93 2.50 3.143(16) 126.5 yes
    C43 H43 O9 3_466 0.93 2.53 3.417(6) 159.7 yes
_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     ?
_shelx_estimated_absorpt_T_max     ?
