# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Catherine E. Housecroft'
;
? # Address for author 1
;
;
? # Footnote for author 1
;
'Edwin Constable'
;
? # Address 2
;
;
? # Footnote 2
;
'Markus Neuburger' '' ''
'Silvia Schaffner' '' ''
'Guoqi Zhang.' '' ''

_publ_contact_author_name        'Catherine E. Housecroft '
_publ_contact_author_email       CATHERINE.HOUSECROFT@UNIBAS.CH

_publ_section_title              
;
Hierarchical multicomponent assembly utilizing
sequential metal-ligand and hydrogen-bonding interactions

;
_journal_coden_ASTM              ?
_journal_coeditor_code           ?
_journal_coeditor_name           ?
_journal_coeditor_notes          ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?
_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?

# PROCESSING SUMMARY (IUCr Office Use Only):
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_name_full               ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_publ_contact_author_address     
;
Chemical Crystallography Laboratory,
Department of Chemistry,
University of Nowhere,
Nowhere, NO1 4T, UK.
;
_publ_contact_author_fax         '+44 1865 000000'

_publ_contact_author_phone       '+44 1865 000000'

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E. The figures will be
sent by e-mail.
;
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD
_publ_requested_coeditor_name    'Prof William Clegg'
_publ_requested_journal          'Section E'

# Attachment 'gq19_2_123.cif'

data_gq19_2_123k
_database_code_depnum_ccdc_archive 'CCDC 704884'
_audit_creation_date             08-09-01
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'gq19_2_123k_0m in P2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   16.2898(8)
_cell_length_b                   7.7309(4)
_cell_length_c                   22.0964(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.532(2)
_cell_angle_gamma                90
_cell_volume                     2693.7(2)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C48 H66 Cl3 Cu2 Gd1 N4 O9
# Dc = 1.52 Fooo = 1252.00 Mu = 22.02 M = 1233.77
# Found Formula = C60 H68 Cu2 N4 O14
# Dc = 1.47 FOOO = 1252.00 Mu = 8.63 M = 1196.31

_chemical_formula_sum            'C60 H68 Cu2 N4 O14'
_chemical_formula_moiety         '2(C24 H28 Cu N2 O4), C12 H8 O4, 2(H2 O)'
_chemical_compound_source        ?
_chemical_formula_weight         1196.31

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    123

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    0.863

# Sheldrick geometric approximatio 0.95 0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.97
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            28759
_reflns_number_total             12470
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections with Friedels Law is 6909
# Number of reflections without Friedels Law is 12470
# Theoretical number of reflections is about 6536

_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         28.075
_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        25.268
_diffrn_measured_fraction_theta_full 0.988

_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -21
_reflns_limit_h_max              20
_reflns_limit_k_min              -9
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.52
_refine_diff_density_max         0.34

_refine_ls_number_reflns         7434
_refine_ls_number_restraints     35
_refine_ls_number_parameters     740

#_refine_ls_R_factor_ref 0.0300
_refine_ls_wR_factor_ref         0.0310
_refine_ls_goodness_of_fit_ref   1.1162

#_reflns_number_all 12441
_refine_ls_R_factor_all          0.0667
_refine_ls_wR_factor_all         0.0558

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                7434
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_gt          0.0310

_refine_ls_shift/su_max          0.000268

_refine_ls_abs_structure_Flack   0.010(12)
_refine_ls_abs_structure_details 'Flack (1983), 5561 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.625 -0.247E-01 0.339
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.73276(5) 0.14093(10) 0.71286(3) 0.0158 1.0000 Uani . . . . . .
Cu2 Cu 0.76657(4) 0.73631(10) -0.21017(3) 0.0143 1.0000 Uani . . . . . .
N1 N 0.7872(3) 0.2550(5) 0.79073(17) 0.0190 1.0000 Uani . . . . . .
N2 N 0.6380(3) 0.1144(4) 0.75053(17) 0.0196 1.0000 Uani . . . . . .
N3 N 0.8660(3) 0.7106(4) -0.24327(16) 0.0152 1.0000 Uani . . . . . .
N4 N 0.7048(3) 0.6738(5) -0.29558(17) 0.0184 1.0000 Uani . . . . . .
C1 C 0.9103(4) 0.1815(6) 0.7173(2) 0.0165 1.0000 Uani . . . . . .
C2 C 0.9804(4) 0.1625(6) 0.6884(2) 0.0209 1.0000 Uani . . . . . .
C3 C 1.0597(4) 0.2247(6) 0.7168(2) 0.0242 1.0000 Uani . . . . . .
C4 C 1.0754(5) 0.3060(7) 0.7754(3) 0.0289 1.0000 Uani . . . . . .
C5 C 1.0117(4) 0.3268(7) 0.8043(3) 0.0257 1.0000 Uani . . . . . .
C6 C 0.9277(4) 0.2637(6) 0.7765(2) 0.0189 1.0000 Uani . . . . . .
C7 C 0.8657(4) 0.2913(6) 0.8105(2) 0.0208 1.0000 Uani . . . . . .
C8 C 0.7252(2) 0.2972(5) 0.82812(16) 0.0203 1.0000 Uani . . . . . .
C9 C 0.7619(4) 0.3355(7) 0.8974(2) 0.0286 1.0000 Uani . . . . . .
C10 C 0.6896(3) 0.3722(5) 0.92892(18) 0.0319 1.0000 Uani . . . . . .
C11 C 0.6243(3) 0.2298(6) 0.91796(17) 0.0358 1.0000 Uani . . . . . .
C12 C 0.5885(4) 0.1899(6) 0.8483(2) 0.0290 1.0000 Uani . . . . . .
C13 C 0.6624(2) 0.1520(5) 0.81867(14) 0.0214 1.0000 Uani . . . . . .
C14 C 0.5619(4) 0.0701(6) 0.7223(2) 0.0201 1.0000 Uani . . . . . .
C15 C 0.5335(4) 0.0174(7) 0.6579(3) 0.0211 1.0000 Uani . . . . . .
C16 C 0.4512(4) -0.0488(7) 0.6369(3) 0.0262 1.0000 Uani . . . . . .
C17 C 0.4206(4) -0.1161(7) 0.5797(3) 0.0272 1.0000 Uani . . . . . .
C18 C 0.4751(4) -0.1226(6) 0.5389(2) 0.0205 1.0000 Uani . . . . . .
C19 C 0.5568(4) -0.0590(7) 0.5565(2) 0.0190 1.0000 Uani . . . . . .
C20 C 0.5900(4) 0.0170(6) 0.6175(2) 0.0161 1.0000 Uani . . . . . .
C21 C 1.0275(3) 0.0548(6) 0.6011(2) 0.0298 1.0000 Uani . . . . . .
C22 C 0.9936(4) -0.0533(7) 0.5438(2) 0.0364 1.0000 Uani . . . . . .
C23 C 0.5843(4) -0.1482(7) 0.4606(2) 0.0241 1.0000 Uani . . . . . .
C24 C 0.6550(4) -0.1301(7) 0.4275(3) 0.0272 1.0000 Uani . . . . . .
C31 C 0.9093(4) 0.8787(6) -0.1193(2) 0.0172 1.0000 Uani . . . . . .
C32 C 0.9428(4) 0.9653(6) -0.0617(2) 0.0178 1.0000 Uani . . . . . .
C33 C 1.0217(4) 1.0363(6) -0.0469(2) 0.0226 1.0000 Uani . . . . . .
C34 C 1.0747(4) 1.0170(7) -0.0865(3) 0.0241 1.0000 Uani . . . . . .
C35 C 1.0474(4) 0.9269(7) -0.1419(3) 0.0201 1.0000 Uani . . . . . .
C36 C 0.9634(4) 0.8586(7) -0.1587(2) 0.0177 1.0000 Uani . . . . . .
C37 C 0.9397(4) 0.7711(6) -0.2183(2) 0.0174 1.0000 Uani . . . . . .
C38 C 0.8454(2) 0.6189(4) -0.30381(15) 0.0181 1.0000 Uani . . . . . .
C39 C 0.9115(3) 0.6315(6) -0.3424(2) 0.0236 1.0000 Uani . . . . . .
C40 C 0.8799(3) 0.5284(5) -0.40310(16) 0.0279 1.0000 Uani . . . . . .
C41 C 0.7925(3) 0.5910(5) -0.43935(17) 0.0278 1.0000 Uani . . . . . .
C42 C 0.7273(4) 0.5792(7) -0.4003(2) 0.0244 1.0000 Uani . . . . . .
C43 C 0.7585(2) 0.6824(5) -0.33991(15) 0.0182 1.0000 Uani . . . . . .
C44 C 0.6271(4) 0.6255(7) -0.3111(2) 0.0230 1.0000 Uani . . . . . .
C45 C 0.5680(4) 0.6223(7) -0.2710(3) 0.0221 1.0000 Uani . . . . . .
C46 C 0.4861(4) 0.5673(8) -0.2981(3) 0.0330 1.0000 Uani . . . . . .
C47 C 0.4249(4) 0.5671(8) -0.2658(3) 0.0353 1.0000 Uani . . . . . .
C48 C 0.4448(4) 0.6260(7) -0.2041(3) 0.0303 1.0000 Uani . . . . . .
C49 C 0.5255(3) 0.6803(6) -0.1766(2) 0.0229 1.0000 Uani . . . . . .
C50 C 0.5914(4) 0.6800(6) -0.2083(2) 0.0176 1.0000 Uani . . . . . .
C51 C 0.9112(4) 1.0647(7) 0.0329(2) 0.0261 1.0000 Uani . . . . . .
C52 C 0.8428(4) 1.0497(7) 0.0671(2) 0.0280 1.0000 Uani . . . . . .
C53 C 0.4751(6) 0.7757(13) -0.0940(5) 0.0301 0.5000 Uani D U . . . .
C54 C 0.5040(8) 0.8762(13) -0.0349(5) 0.0362 0.5000 Uani D U . . . .
C63 C 0.5072(5) 0.7094(10) -0.0671(3) 0.0298 0.5000 Uani D U . . . .
C64 C 0.4527(6) 0.8665(11) -0.0690(4) 0.0358 0.5000 Uani D U . . . .
C81 C 0.7079(4) 0.6420(7) 0.1605(2) 0.0217 1.0000 Uani . . . . . .
C82 C 0.6909(4) 0.7279(7) 0.2132(3) 0.0304 1.0000 Uani . . . . . .
C83 C 0.7059(5) 0.6481(8) 0.2695(3) 0.0331 1.0000 Uani . . . . . .
C84 C 0.7414(4) 0.4781(7) 0.2774(3) 0.0214 1.0000 Uani . . . . . .
C85 C 0.7600(4) 0.3921(7) 0.3363(2) 0.0217 1.0000 Uani . . . . . .
C86 C 0.7952(4) 0.2284(7) 0.3426(2) 0.0218 1.0000 Uani . . . . . .
C87 C 0.8128(4) 0.1468(7) 0.2903(2) 0.0257 1.0000 Uani . . . . . .
C88 C 0.7936(4) 0.2255(7) 0.2334(2) 0.0241 1.0000 Uani . . . . . .
C89 C 0.7589(4) 0.3928(7) 0.2249(2) 0.0185 1.0000 Uani . . . . . .
C90 C 0.7407(4) 0.4796(7) 0.1673(3) 0.0207 1.0000 Uani . . . . . .
C91 C 0.6919(4) 0.7430(8) 0.1009(3) 0.0254 1.0000 Uani . . . . . .
C92 C 0.8132(4) 0.1348(8) 0.4034(2) 0.0229 1.0000 Uani . . . . . .
O1 O 0.8357(3) 0.1289(5) 0.68661(16) 0.0186 1.0000 Uani . . . . . .
O2 O 0.6686(3) 0.0712(4) 0.63169(15) 0.0166 1.0000 Uani . . . . . .
O3 O 0.8308(3) 0.8194(4) -0.13108(16) 0.0189 1.0000 Uani . . . . . .
O4 O 0.6675(2) 0.7326(5) -0.17848(16) 0.0181 1.0000 Uani . . . . . .
O5 O 0.9594(2) 0.0829(4) 0.63153(14) 0.0223 1.0000 Uani . . . . . .
O6 O 0.8856(3) 0.9722(5) -0.02440(16) 0.0225 1.0000 Uani . . . . . .
O7 O 0.6122(2) -0.0596(4) 0.51950(16) 0.0185 1.0000 Uani . . . . . .
O8 O 0.5517(2) 0.7403(5) -0.11602(16) 0.0373 1.0000 Uani D U . . . .
O11 O 0.8394(3) -0.0128(5) 0.40791(19) 0.0369 1.0000 Uani . . . . . .
O12 O 0.7949(3) 0.2255(5) 0.44930(16) 0.0269 1.0000 Uani . . . . . .
O13 O 0.7140(3) 0.6568(5) 0.05557(16) 0.0247 1.0000 Uani . . . . . .
O14 O 0.6630(3) 0.8883(6) 0.0951(2) 0.0415 1.0000 Uani . . . . . .
O51 O 0.7184(3) 0.8193(5) -0.04590(17) 0.0263 1.0000 Uani . . . . . .
O52 O 0.7874(3) 0.0679(5) 0.55075(17) 0.0251 1.0000 Uani . . . . . .
H1 H 0.8055 0.1723 0.4824 0.0205 1.0000 Uiso R . . . . .
H2 H 0.7173 0.7136 0.0250 0.0291 1.0000 Uiso R . . . . .
H3 H 0.6861 0.7881 -0.0786 0.0350 1.0000 Uiso R . . . . .
H4 H 0.7599 0.8607 -0.0555 0.0420 1.0000 Uiso R . . . . .
H5 H 0.8236 0.0779 0.5838 0.0351 1.0000 Uiso R . . . . .
H6 H 0.7417 0.0741 0.5600 0.0278 1.0000 Uiso R . . . . .
H31 H 1.1048 0.2127 0.6963 0.0297 1.0000 Uiso R . . . . .
H41 H 1.1314 0.3472 0.7950 0.0306 1.0000 Uiso R . . . . .
H51 H 1.0229 0.3838 0.8441 0.0298 1.0000 Uiso R . . . . .
H71 H 0.8838 0.3421 0.8513 0.0229 1.0000 Uiso R . . . . .
H81 H 0.6948 0.3986 0.8098 0.0239 1.0000 Uiso R . . . . .
H91 H 0.7980 0.4353 0.9017 0.0321 1.0000 Uiso R . . . . .
H92 H 0.7943 0.2378 0.9170 0.0321 1.0000 Uiso R . . . . .
H101 H 0.7134 0.3831 0.9731 0.0391 1.0000 Uiso R . . . . .
H102 H 0.6622 0.4786 0.9128 0.0391 1.0000 Uiso R . . . . .
H111 H 0.5786 0.2642 0.9356 0.0455 1.0000 Uiso R . . . . .
H112 H 0.6502 0.1266 0.9384 0.0455 1.0000 Uiso R . . . . .
H121 H 0.5569 0.2878 0.8281 0.0357 1.0000 Uiso R . . . . .
H122 H 0.5518 0.0909 0.8437 0.0357 1.0000 Uiso R . . . . .
H131 H 0.6915 0.0521 0.8394 0.0270 1.0000 Uiso R . . . . .
H141 H 0.5204 0.0713 0.7464 0.0265 1.0000 Uiso R . . . . .
H161 H 0.4147 -0.0451 0.6648 0.0310 1.0000 Uiso R . . . . .
H171 H 0.3636 -0.1596 0.5673 0.0338 1.0000 Uiso R . . . . .
H181 H 0.4546 -0.1719 0.4980 0.0246 1.0000 Uiso R . . . . .
H211 H 1.0482 0.1634 0.5899 0.0367 1.0000 Uiso R . . . . .
H212 H 1.0729 -0.0064 0.6290 0.0367 1.0000 Uiso R . . . . .
H221 H 1.0378 -0.0746 0.5231 0.0455 1.0000 Uiso R . . . . .
H222 H 0.9481 0.0083 0.5162 0.0455 1.0000 Uiso R . . . . .
H223 H 0.9729 -0.1615 0.5553 0.0455 1.0000 Uiso R . . . . .
H231 H 0.5330 -0.0970 0.4361 0.0289 1.0000 Uiso R . . . . .
H232 H 0.5747 -0.2683 0.4674 0.0289 1.0000 Uiso R . . . . .
H241 H 0.6388 -0.1878 0.3878 0.0306 1.0000 Uiso R . . . . .
H242 H 0.6645 -0.0097 0.4211 0.0306 1.0000 Uiso R . . . . .
H243 H 0.7061 -0.1810 0.4524 0.0306 1.0000 Uiso R . . . . .
H331 H 1.0406 1.1004 -0.0088 0.0247 1.0000 Uiso R . . . . .
H341 H 1.1308 1.0655 -0.0750 0.0298 1.0000 Uiso R . . . . .
H351 H 1.0845 0.9107 -0.1690 0.0272 1.0000 Uiso R . . . . .
H371 H 0.9826 0.7581 -0.2409 0.0222 1.0000 Uiso R . . . . .
H381 H 0.8396 0.4985 -0.2951 0.0217 1.0000 Uiso R . . . . .
H391 H 0.9645 0.5847 -0.3187 0.0316 1.0000 Uiso R . . . . .
H392 H 0.9192 0.7505 -0.3521 0.0316 1.0000 Uiso R . . . . .
H401 H 0.9193 0.5428 -0.4285 0.0352 1.0000 Uiso R . . . . .
H402 H 0.8764 0.4082 -0.3932 0.0352 1.0000 Uiso R . . . . .
H411 H 0.7970 0.7093 -0.4513 0.0354 1.0000 Uiso R . . . . .
H412 H 0.7736 0.5211 -0.4761 0.0354 1.0000 Uiso R . . . . .
H421 H 0.7193 0.4603 -0.3906 0.0276 1.0000 Uiso R . . . . .
H422 H 0.6743 0.6268 -0.4235 0.0276 1.0000 Uiso R . . . . .
H431 H 0.7637 0.8015 -0.3507 0.0234 1.0000 Uiso R . . . . .
H441 H 0.6050 0.5885 -0.3535 0.0254 1.0000 Uiso R . . . . .
H461 H 0.4720 0.5283 -0.3407 0.0359 1.0000 Uiso R . . . . .
H471 H 0.3689 0.5258 -0.2852 0.0421 1.0000 Uiso R . . . . .
H481 H 0.4018 0.6299 -0.1813 0.0378 1.0000 Uiso R . . . . .
H511 H 0.9628 1.0158 0.0580 0.0301 1.0000 Uiso R . . . . .
H512 H 0.9204 1.1840 0.0246 0.0301 1.0000 Uiso R . . . . .
H521 H 0.8592 1.1114 0.1059 0.0324 1.0000 Uiso R . . . . .
H522 H 0.8338 0.9301 0.0751 0.0324 1.0000 Uiso R . . . . .
H523 H 0.7914 1.0983 0.0417 0.0324 1.0000 Uiso R . . . . .
H531 H 0.4356 0.8430 -0.1245 0.0337 0.5000 Uiso R . . . . .
H532 H 0.4487 0.6694 -0.0867 0.0337 0.5000 Uiso R . . . . .
H541 H 0.4560 0.9029 -0.0188 0.0515 0.5000 Uiso R . . . . .
H542 H 0.5308 0.9816 -0.0428 0.0515 0.5000 Uiso R . . . . .
H543 H 0.5438 0.8080 -0.0049 0.0515 0.5000 Uiso R . . . . .
H631 H 0.5465 0.6980 -0.0269 0.0342 0.5000 Uiso R . . . . .
H632 H 0.4727 0.6072 -0.0759 0.0342 0.5000 Uiso R . . . . .
H641 H 0.4210 0.8564 -0.0380 0.0465 0.5000 Uiso R . . . . .
H642 H 0.4881 0.9674 -0.0606 0.0465 0.5000 Uiso R . . . . .
H643 H 0.4144 0.8766 -0.1096 0.0465 0.5000 Uiso R . . . . .
H821 H 0.6689 0.8437 0.2087 0.0385 1.0000 Uiso R . . . . .
H831 H 0.6926 0.7063 0.3043 0.0418 1.0000 Uiso R . . . . .
H851 H 0.7481 0.4484 0.3719 0.0270 1.0000 Uiso R . . . . .
H871 H 0.8387 0.0344 0.2949 0.0323 1.0000 Uiso R . . . . .
H881 H 0.8041 0.1652 0.1981 0.0310 1.0000 Uiso R . . . . .
H901 H 0.7519 0.4228 0.1316 0.0255 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3088(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 1.939(4) yes
Cu1 . N2 . 1.940(4) yes
Cu1 . O1 . 1.910(4) yes
Cu1 . O2 . 1.913(3) yes
Cu2 . N3 . 1.947(4) yes
Cu2 . N4 . 1.963(4) yes
Cu2 . O3 . 1.909(3) yes
Cu2 . O4 . 1.913(4) yes
N1 . C7 . 1.274(7) yes
N1 . C8 . 1.494(5) yes
N2 . C13 . 1.486(5) yes
N2 . C14 . 1.286(7) yes
N3 . C37 . 1.278(6) yes
N3 . C38 . 1.476(5) yes
N4 . C43 . 1.469(5) yes
N4 . C44 . 1.281(7) yes
C1 . C2 . 1.448(8) yes
C1 . C6 . 1.418(7) yes
C1 . O1 . 1.299(6) yes
C2 . C3 . 1.373(7) yes
C2 . O5 . 1.363(6) yes
C3 . C4 . 1.405(8) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.358(10) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.437(8) yes
C5 . H51 . 0.960 no
C6 . C7 . 1.418(9) yes
C7 . H71 . 0.960 no
C8 . C9 . 1.526(6) yes
C8 . C13 . 1.498(5) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.538(8) yes
C9 . H91 . 0.960 no
C9 . H92 . 0.960 no
C10 . C11 . 1.508(6) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C11 . C12 . 1.534(6) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C12 . C13 . 1.536(6) yes
C12 . H121 . 0.960 no
C12 . H122 . 0.960 no
C13 . H131 . 0.960 no
C14 . C15 . 1.440(7) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.401(9) yes
C15 . C20 . 1.434(9) yes
C16 . C17 . 1.342(9) yes
C16 . H161 . 0.960 no
C17 . C18 . 1.416(9) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.379(8) yes
C18 . H181 . 0.960 no
C19 . C20 . 1.445(7) yes
C19 . O7 . 1.363(7) yes
C20 . O2 . 1.307(7) yes
C21 . C22 . 1.501(7) yes
C21 . O5 . 1.451(6) yes
C21 . H211 . 0.960 no
C21 . H212 . 0.960 no
C22 . H221 . 0.960 no
C22 . H222 . 0.960 no
C22 . H223 . 0.960 no
C23 . C24 . 1.517(9) yes
C23 . O7 . 1.440(6) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.960 no
C24 . H241 . 0.960 no
C24 . H242 . 0.960 no
C24 . H243 . 0.960 no
C31 . C32 . 1.421(7) yes
C31 . C36 . 1.395(9) yes
C31 . O3 . 1.320(7) yes
C32 . C33 . 1.359(8) yes
C32 . O6 . 1.391(7) yes
C33 . C34 . 1.383(9) yes
C33 . H331 . 0.960 no
C34 . C35 . 1.381(8) yes
C34 . H341 . 0.960 no
C35 . C36 . 1.427(8) yes
C35 . H351 . 0.960 no
C36 . C37 . 1.444(7) yes
C37 . H371 . 0.960 no
C38 . C39 . 1.535(6) yes
C38 . C43 . 1.521(5) yes
C38 . H381 . 0.960 no
C39 . C40 . 1.535(6) yes
C39 . H391 . 0.960 no
C39 . H392 . 0.960 no
C40 . C41 . 1.526(6) yes
C40 . H401 . 0.960 no
C40 . H402 . 0.960 no
C41 . C42 . 1.530(8) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C42 . C43 . 1.528(6) yes
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
C43 . H431 . 0.960 no
C44 . C45 . 1.463(9) yes
C44 . H441 . 0.960 no
C45 . C46 . 1.386(8) yes
C45 . C50 . 1.414(7) yes
C46 . C47 . 1.363(10) yes
C46 . H461 . 0.960 no
C47 . C48 . 1.396(9) yes
C47 . H471 . 0.960 no
C48 . C49 . 1.369(8) yes
C48 . H481 . 0.960 no
C49 . C50 . 1.420(8) yes
C49 . O8 . 1.379(6) yes
C50 . O4 . 1.315(6) yes
C51 . C52 . 1.498(9) yes
C51 . O6 . 1.423(6) yes
C51 . H511 . 0.960 no
C51 . H512 . 0.960 no
C52 . H521 . 0.960 no
C52 . H522 . 0.960 no
C52 . H523 . 0.960 no
C53 . C54 . 1.490(8) yes
C53 . O8 . 1.475(8) yes
C53 . H531 . 0.960 no
C53 . H532 . 0.960 no
C54 . H541 . 0.960 no
C54 . H542 . 0.960 no
C54 . H543 . 0.960 no
C63 . C64 . 1.498(8) yes
C63 . O8 . 1.465(6) yes
C63 . H631 . 0.960 no
C63 . H632 . 0.960 no
C64 . H641 . 0.960 no
C64 . H642 . 0.960 no
C64 . H643 . 0.960 no
C81 . C82 . 1.425(8) yes
C81 . C90 . 1.358(8) yes
C81 . C91 . 1.497(7) yes
C82 . C83 . 1.356(8) yes
C82 . H821 . 0.960 no
C83 . C84 . 1.429(8) yes
C83 . H831 . 0.960 no
C84 . C85 . 1.424(7) yes
C84 . C89 . 1.425(4) yes
C85 . C86 . 1.382(8) yes
C85 . H851 . 0.960 no
C86 . C87 . 1.409(8) yes
C86 . C92 . 1.489(7) yes
C87 . C88 . 1.359(7) yes
C87 . H871 . 0.960 no
C88 . C89 . 1.405(7) yes
C88 . H881 . 0.960 no
C89 . C90 . 1.403(7) yes
C90 . H901 . 0.960 no
C91 . O13 . 1.327(7) yes
C91 . O14 . 1.212(7) yes
C92 . O11 . 1.213(7) yes
C92 . O12 . 1.326(7) yes
O12 . H1 . 0.819 no
O13 . H2 . 0.819 no
O51 . H3 . 0.817 no
O51 . H4 . 0.821 no
O52 . H5 . 0.820 no
O52 . H6 . 0.821 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 84.48(18) yes
N1 . Cu1 . O1 . 92.89(17) yes
N2 . Cu1 . O1 . 168.35(16) yes
N1 . Cu1 . O2 . 168.80(16) yes
N2 . Cu1 . O2 . 93.77(16) yes
O1 . Cu1 . O2 . 90.95(16) yes
N3 . Cu2 . N4 . 83.55(17) yes
N3 . Cu2 . O3 . 93.52(17) yes
N4 . Cu2 . O3 . 173.61(16) yes
N3 . Cu2 . O4 . 173.26(15) yes
N4 . Cu2 . O4 . 94.16(17) yes
O3 . Cu2 . O4 . 89.37(17) yes
Cu1 . N1 . C7 . 126.9(4) yes
Cu1 . N1 . C8 . 111.6(3) yes
C7 . N1 . C8 . 121.5(4) yes
Cu1 . N2 . C13 . 112.0(3) yes
Cu1 . N2 . C14 . 126.4(3) yes
C13 . N2 . C14 . 121.6(4) yes
Cu2 . N3 . C37 . 125.5(3) yes
Cu2 . N3 . C38 . 111.6(3) yes
C37 . N3 . C38 . 122.8(4) yes
Cu2 . N4 . C43 . 112.5(3) yes
Cu2 . N4 . C44 . 124.2(3) yes
C43 . N4 . C44 . 123.2(4) yes
C2 . C1 . C6 . 117.1(5) yes
C2 . C1 . O1 . 118.4(5) yes
C6 . C1 . O1 . 124.4(5) yes
C1 . C2 . C3 . 121.2(5) yes
C1 . C2 . O5 . 114.2(5) yes
C3 . C2 . O5 . 124.7(5) yes
C2 . C3 . C4 . 120.8(6) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 120.1(6) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 121.1(5) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C1 . 119.7(6) yes
C5 . C6 . C7 . 116.8(5) yes
C1 . C6 . C7 . 123.5(6) yes
C6 . C7 . N1 . 124.9(5) yes
C6 . C7 . H71 . 117.9 no
N1 . C7 . H71 . 117.3 no
N1 . C8 . C9 . 116.6(4) yes
N1 . C8 . C13 . 107.0(3) yes
C9 . C8 . C13 . 111.6(4) yes
N1 . C8 . H81 . 107.1 no
C9 . C8 . H81 . 107.1 no
C13 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 109.8(5) yes
C8 . C9 . H91 . 109.4 no
C10 . C9 . H91 . 109.1 no
C8 . C9 . H92 . 109.4 no
C10 . C9 . H92 . 109.7 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . C11 . 112.5(4) yes
C9 . C10 . H101 . 108.5 no
C11 . C10 . H101 . 108.5 no
C9 . C10 . H102 . 109.1 no
C11 . C10 . H102 . 108.8 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 112.5(4) yes
C10 . C11 . H111 . 108.7 no
C12 . C11 . H111 . 108.9 no
C10 . C11 . H112 . 108.8 no
C12 . C11 . H112 . 108.4 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 108.9(4) yes
C11 . C12 . H121 . 109.5 no
C13 . C12 . H121 . 109.7 no
C11 . C12 . H122 . 109.7 no
C13 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C8 . 112.2(3) yes
C12 . C13 . N2 . 115.5(3) yes
C8 . C13 . N2 . 106.7(3) yes
C12 . C13 . H131 . 107.3 no
C8 . C13 . H131 . 107.3 no
N2 . C13 . H131 . 107.4 no
N2 . C14 . C15 . 125.8(5) yes
N2 . C14 . H141 . 117.1 no
C15 . C14 . H141 . 117.0 no
C14 . C15 . C16 . 118.3(6) yes
C14 . C15 . C20 . 121.3(6) yes
C16 . C15 . C20 . 120.2(5) yes
C15 . C16 . C17 . 123.6(6) yes
C15 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 118.3 no
C16 . C17 . C18 . 117.9(6) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 121.5(5) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C20 . 121.2(5) yes
C18 . C19 . O7 . 124.5(5) yes
C20 . C19 . O7 . 114.3(5) yes
C19 . C20 . C15 . 115.6(5) yes
C19 . C20 . O2 . 118.0(5) yes
C15 . C20 . O2 . 126.3(5) yes
C22 . C21 . O5 . 108.2(4) yes
C22 . C21 . H211 . 110.4 no
O5 . C21 . H211 . 110.2 no
C22 . C21 . H212 . 109.2 no
O5 . C21 . H212 . 109.3 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 108.8 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 110.0 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C24 . C23 . O7 . 106.7(4) yes
C24 . C23 . H231 . 110.4 no
O7 . C23 . H231 . 110.3 no
C24 . C23 . H232 . 109.8 no
O7 . C23 . H232 . 110.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . H241 . 109.3 no
C23 . C24 . H242 . 109.3 no
H241 . C24 . H242 . 109.5 no
C23 . C24 . H243 . 109.8 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C32 . C31 . C36 . 116.8(5) yes
C32 . C31 . O3 . 118.4(5) yes
C36 . C31 . O3 . 124.8(5) yes
C31 . C32 . C33 . 122.3(5) yes
C31 . C32 . O6 . 112.6(5) yes
C33 . C32 . O6 . 125.1(5) yes
C32 . C33 . C34 . 120.5(5) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.9 no
C33 . C34 . C35 . 120.1(6) yes
C33 . C34 . H341 . 119.5 no
C35 . C34 . H341 . 120.4 no
C34 . C35 . C36 . 119.5(6) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 120.1 no
C35 . C36 . C31 . 120.7(5) yes
C35 . C36 . C37 . 115.5(5) yes
C31 . C36 . C37 . 123.7(6) yes
C36 . C37 . N3 . 124.9(5) yes
C36 . C37 . H371 . 117.5 no
N3 . C37 . H371 . 117.7 no
N3 . C38 . C39 . 116.1(3) yes
N3 . C38 . C43 . 106.9(3) yes
C39 . C38 . C43 . 112.3(3) yes
N3 . C38 . H381 . 107.1 no
C39 . C38 . H381 . 107.0 no
C43 . C38 . H381 . 107.0 no
C38 . C39 . C40 . 108.9(4) yes
C38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 109.8 no
C38 . C39 . H392 . 109.5 no
C40 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 111.0(3) yes
C39 . C40 . H401 . 108.9 no
C41 . C40 . H401 . 109.2 no
C39 . C40 . H402 . 109.2 no
C41 . C40 . H402 . 109.0 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 111.9(3) yes
C40 . C41 . H411 . 108.7 no
C42 . C41 . H411 . 109.0 no
C40 . C41 . H412 . 109.0 no
C42 . C41 . H412 . 108.8 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 109.6(4) yes
C41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 109.8 no
C41 . C42 . H422 . 109.5 no
C43 . C42 . H422 . 108.9 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C38 . 110.6(3) yes
C42 . C43 . N4 . 115.8(4) yes
C38 . C43 . N4 . 105.5(3) yes
C42 . C43 . H431 . 108.4 no
C38 . C43 . H431 . 108.1 no
N4 . C43 . H431 . 108.2 no
N4 . C44 . C45 . 126.8(5) yes
N4 . C44 . H441 . 116.8 no
C45 . C44 . H441 . 116.3 no
C44 . C45 . C46 . 116.9(5) yes
C44 . C45 . C50 . 122.1(6) yes
C46 . C45 . C50 . 120.9(6) yes
C45 . C46 . C47 . 121.7(6) yes
C45 . C46 . H461 . 119.2 no
C47 . C46 . H461 . 119.1 no
C46 . C47 . C48 . 119.3(6) yes
C46 . C47 . H471 . 120.3 no
C48 . C47 . H471 . 120.4 no
C47 . C48 . C49 . 119.7(6) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.3 no
C48 . C49 . C50 . 122.7(5) yes
C48 . C49 . O8 . 124.2(5) yes
C50 . C49 . O8 . 113.0(5) yes
C49 . C50 . C45 . 115.7(5) yes
C49 . C50 . O4 . 119.1(5) yes
C45 . C50 . O4 . 125.2(5) yes
C52 . C51 . O6 . 108.7(5) yes
C52 . C51 . H511 . 109.4 no
O6 . C51 . H511 . 109.6 no
C52 . C51 . H512 . 110.0 no
O6 . C51 . H512 . 109.7 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . H521 . 109.7 no
C51 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.5 no
C51 . C52 . H523 . 109.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C54 . C53 . O8 . 106.1(7) yes
C54 . C53 . H531 . 110.0 no
O8 . C53 . H531 . 109.9 no
C54 . C53 . H532 . 110.8 no
O8 . C53 . H532 . 110.4 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . H541 . 109.2 no
C53 . C54 . H542 . 110.0 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 109.2 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C64 . C63 . O8 . 104.3(6) yes
C64 . C63 . H631 . 110.7 no
O8 . C63 . H631 . 111.0 no
C64 . C63 . H632 . 110.5 no
O8 . C63 . H632 . 110.9 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . H641 . 109.6 no
C63 . C64 . H642 . 109.3 no
H641 . C64 . H642 . 109.5 no
C63 . C64 . H643 . 109.5 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
C82 . C81 . C90 . 119.5(5) yes
C82 . C81 . C91 . 116.6(5) yes
C90 . C81 . C91 . 123.8(5) yes
C81 . C82 . C83 . 120.7(5) yes
C81 . C82 . H821 . 119.7 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 120.3(6) yes
C82 . C83 . H831 . 119.8 no
C84 . C83 . H831 . 119.9 no
C83 . C84 . C85 . 121.9(5) yes
C83 . C84 . C89 . 118.9(4) yes
C85 . C84 . C89 . 119.2(4) yes
C84 . C85 . C86 . 120.5(5) yes
C84 . C85 . H851 . 119.8 no
C86 . C85 . H851 . 119.7 no
C85 . C86 . C87 . 119.4(5) yes
C85 . C86 . C92 . 121.3(5) yes
C87 . C86 . C92 . 119.3(5) yes
C86 . C87 . C88 . 120.8(5) yes
C86 . C87 . H871 . 119.5 no
C88 . C87 . H871 . 119.8 no
C87 . C88 . C89 . 121.8(5) yes
C87 . C88 . H881 . 119.1 no
C89 . C88 . H881 . 119.1 no
C84 . C89 . C88 . 118.2(4) yes
C84 . C89 . C90 . 118.5(4) yes
C88 . C89 . C90 . 123.2(5) yes
C89 . C90 . C81 . 122.0(5) yes
C89 . C90 . H901 . 119.1 no
C81 . C90 . H901 . 118.9 no
C81 . C91 . O13 . 112.5(5) yes
C81 . C91 . O14 . 123.7(5) yes
O13 . C91 . O14 . 123.8(5) yes
C86 . C92 . O11 . 121.1(5) yes
C86 . C92 . O12 . 113.7(5) yes
O11 . C92 . O12 . 125.2(5) yes
C1 . O1 . Cu1 . 127.2(3) yes
C20 . O2 . Cu1 . 125.9(3) yes
C31 . O3 . Cu2 . 125.3(3) yes
C50 . O4 . Cu2 . 126.7(3) yes
C21 . O5 . C2 . 116.8(4) yes
C51 . O6 . C32 . 117.2(4) yes
C23 . O7 . C19 . 116.0(4) yes
C53 . O8 . C49 . 107.5(5) yes
C63 . O8 . C49 . 124.9(5) yes
C92 . O12 . H1 . 112.3 no
C91 . O13 . H2 . 116.2 no
H3 . O51 . H4 . 106.0 no
H5 . O52 . H6 . 105.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O12 . H1 . O52 . 159 0.82 1.80 2.581(2) yes
O13 . H2 . O51 . 174 0.82 1.77 2.587(2) yes
O51 . H3 . O4 . 148 0.82 2.19 2.915(2) yes
O51 . H3 . O8 . 139 0.82 2.17 2.835(2) yes
O51 . H4 . O6 . 148 0.82 2.17 2.897(2) yes
O52 . H5 . O5 . 147 0.82 2.20 2.923(2) yes

# Attachment 'gq19_123.cif'

data_gq19_123k
_database_code_depnum_ccdc_archive 'CCDC 704885'
_audit_creation_date             08-08-28
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'gq19_123k_0m in P2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   5.5583(2)
_cell_length_b                   20.5367(6)
_cell_length_c                   10.8240(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4820(10)
_cell_angle_gamma                90
_cell_volume                     1201.50(7)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C24 H30 Cu1 N2 O4
# Dc = 1.68 Fooo = 558.00 Mu = 24.66 M = 608.89
# Found Formula = C26 H33 Cu1 N3 O5
# Dc = 1.47 FOOO = 558.00 Mu = 9.52 M = 531.11

_chemical_formula_sum            'C26 H33 Cu1 N3 O5'
_chemical_formula_moiety         'C24 H30 Cu N2 O5, C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         531.11

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_max          0.27

_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             558
_exptl_absorpt_coefficient_mu    0.952

# Sheldrick geometric approximatio 0.80 0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.93
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            64485
_reflns_number_total             8825
_diffrn_reflns_av_R_equivalents  0.036
# Number of reflections with Friedels Law is 4530
# Number of reflections without Friedels Law is 8825
# Theoretical number of reflections is about 4417

_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         32.697
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        32.697
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -8
_reflns_limit_h_max              8
_reflns_limit_k_min              -31
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.96
_refine_diff_density_max         0.93

_refine_ls_number_reflns         6684
_refine_ls_number_restraints     4
_refine_ls_number_parameters     317

#_refine_ls_R_factor_ref 0.0227
_refine_ls_wR_factor_ref         0.0240
_refine_ls_goodness_of_fit_ref   1.0850

#_reflns_number_all 8813
_refine_ls_R_factor_all          0.0328
_refine_ls_wR_factor_all         0.0273

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                6684
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_gt          0.0240

_refine_ls_shift/su_max          0.000392

_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_abs_structure_details 'Flack (1983), 4295 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.04 0.498 1.09 0.166 0.245
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu2 Cu 0.55406(3) 0.43659(4) 0.551823(13) 0.0121 1.0000 Uani . . . . . .
N1 N 0.46457(19) 0.44388(8) 0.71684(10) 0.0137 1.0000 Uani . . . . . .
N2 N 0.3369(2) 0.51219(7) 0.50663(10) 0.0127 1.0000 Uani . . . . . .
N3 N 0.4531(4) 0.19887(9) 0.16145(17) 0.0404 1.0000 Uani . . . . . .
O1 O 0.78873(19) 0.36852(6) 0.61131(9) 0.0160 1.0000 Uani . . . . . .
O2 O 0.68961(17) 0.44535(6) 0.40342(8) 0.0148 1.0000 Uani . . . . . .
O3 O 1.1002(2) 0.27260(6) 0.64134(11) 0.0193 1.0000 Uani . . . . . .
O4 O 0.92445(16) 0.43876(9) 0.22138(8) 0.0188 1.0000 Uani . . . . . .
O5 O 0.1892(2) 0.37232(6) 0.46228(10) 0.0188 1.0000 Uani D U . . . .
C1 C 0.8062(2) 0.33412(7) 0.71443(12) 0.0142 1.0000 Uani . . . . . .
C2 C 0.9766(3) 0.28048(8) 0.73521(14) 0.0157 1.0000 Uani . . . . . .
C3 C 1.0042(3) 0.24078(8) 0.84117(14) 0.0191 1.0000 Uani . . . . . .
C4 C 0.8630(3) 0.25194(8) 0.93151(14) 0.0211 1.0000 Uani . . . . . .
C5 C 0.7006(3) 0.30324(8) 0.91542(13) 0.0193 1.0000 Uani . . . . . .
C6 C 0.6719(3) 0.34531(7) 0.80880(12) 0.0154 1.0000 Uani . . . . . .
C7 C 0.5130(3) 0.40099(8) 0.80572(12) 0.0158 1.0000 Uani . . . . . .
C8 C 0.3259(2) 0.50390(7) 0.72852(12) 0.0133 1.0000 Uani . . . . . .
C9 C 0.1615(3) 0.50308(8) 0.82356(13) 0.0184 1.0000 Uani . . . . . .
C10 C 0.0414(3) 0.57010(8) 0.82410(14) 0.0211 1.0000 Uani . . . . . .
C11 C -0.1024(3) 0.59019(9) 0.69238(15) 0.0215 1.0000 Uani . . . . . .
C12 C 0.0567(3) 0.58803(8) 0.59455(15) 0.0182 1.0000 Uani . . . . . .
C13 C 0.1741(2) 0.52094(7) 0.59495(12) 0.0135 1.0000 Uani . . . . . .
C14 C 0.3167(2) 0.54769(7) 0.40717(12) 0.0139 1.0000 Uani . . . . . .
C15 C 0.4603(2) 0.54111(7) 0.31320(12) 0.0135 1.0000 Uani . . . . . .
C16 C 0.6356(2) 0.49045(7) 0.31658(12) 0.0130 1.0000 Uani . . . . . .
C17 C 0.7608(3) 0.48905(8) 0.21468(12) 0.0154 1.0000 Uani . . . . . .
C18 C 0.7143(3) 0.53546(8) 0.11942(12) 0.0188 1.0000 Uani . . . . . .
C19 C 0.5399(3) 0.58515(8) 0.11844(13) 0.0188 1.0000 Uani . . . . . .
C20 C 0.4144(3) 0.58753(8) 0.21336(13) 0.0169 1.0000 Uani . . . . . .
C21 C 1.2725(3) 0.21985(8) 0.65471(14) 0.0193 1.0000 Uani . . . . . .
C22 C 1.3879(3) 0.22160(8) 0.54189(15) 0.0228 1.0000 Uani . . . . . .
C23 C 1.0500(2) 0.43362(12) 0.11987(11) 0.0188 1.0000 Uani . . . . . .
C24 C 1.2227(3) 0.37636(9) 0.14867(16) 0.0246 1.0000 Uani . . . . . .
C25 C 0.5767(3) 0.23481(9) 0.22724(17) 0.0284 1.0000 Uani . . . . . .
C26 C 0.7364(5) 0.28021(11) 0.3115(2) 0.0449 1.0000 Uani . . . . . .
H1 H 0.0632 0.3868 0.4122 0.0305 1.0000 Uiso DR U . . . .
H2 H 0.1132 0.3552 0.5120 0.0304 1.0000 Uiso DR U . . . .
H31 H 1.1156 0.2073 0.8517 0.0229 1.0000 Uiso R . . . . .
H41 H 0.8814 0.2241 1.0001 0.0253 1.0000 Uiso R . . . . .
H51 H 0.6062 0.3100 0.9757 0.0236 1.0000 Uiso R . . . . .
H71 H 0.4405 0.4062 0.8745 0.0194 1.0000 Uiso R . . . . .
H81 H 0.4506 0.5384 0.7535 0.0170 1.0000 Uiso R . . . . .
H91 H 0.2578 0.4937 0.9083 0.0239 1.0000 Uiso R . . . . .
H92 H 0.0393 0.4689 0.8015 0.0232 1.0000 Uiso R . . . . .
H101 H 0.1691 0.6020 0.8539 0.0275 1.0000 Uiso R . . . . .
H102 H -0.0720 0.5696 0.8799 0.0268 1.0000 Uiso R . . . . .
H111 H -0.1694 0.6333 0.6951 0.0270 1.0000 Uiso R . . . . .
H112 H -0.2347 0.5599 0.6658 0.0271 1.0000 Uiso R . . . . .
H121 H 0.1827 0.6206 0.6138 0.0228 1.0000 Uiso R . . . . .
H122 H -0.0422 0.5970 0.5123 0.0223 1.0000 Uiso R . . . . .
H131 H 0.0386 0.4912 0.5752 0.0208 1.0000 Uiso R . . . . .
H141 H 0.1974 0.5808 0.3937 0.0167 1.0000 Uiso R . . . . .
H181 H 0.8013 0.5339 0.0569 0.0228 1.0000 Uiso R . . . . .
H191 H 0.5129 0.6154 0.0529 0.0214 1.0000 Uiso R . . . . .
H201 H 0.2991 0.6201 0.2133 0.0197 1.0000 Uiso R . . . . .
H211 H 1.3976 0.2263 0.7316 0.0232 1.0000 Uiso R . . . . .
H212 H 1.1870 0.1793 0.6572 0.0227 1.0000 Uiso R . . . . .
H221 H 1.5046 0.1867 0.5489 0.0352 1.0000 Uiso R . . . . .
H222 H 1.4689 0.2624 0.5374 0.0350 1.0000 Uiso R . . . . .
H223 H 1.2608 0.2163 0.4655 0.0348 1.0000 Uiso R . . . . .
H231 H 1.1398 0.4725 0.1155 0.0235 1.0000 Uiso R . . . . .
H232 H 0.9301 0.4282 0.0408 0.0236 1.0000 Uiso R . . . . .
H241 H 1.3179 0.3724 0.0843 0.0388 1.0000 Uiso R . . . . .
H242 H 1.3347 0.3814 0.2311 0.0389 1.0000 Uiso R . . . . .
H243 H 1.1305 0.3374 0.1477 0.0392 1.0000 Uiso R . . . . .
H261 H 0.6491 0.3188 0.3192 0.0653 1.0000 Uiso R . . . . .
H262 H 0.8767 0.2900 0.2792 0.0654 1.0000 Uiso R . . . . .
H263 H 0.7902 0.2607 0.3932 0.0645 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5070(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu2 . N1 . 1.9683(10) yes
Cu2 . N2 . 1.9572(12) yes
Cu2 . O1 . 1.9180(10) yes
Cu2 . O2 . 1.9351(9) yes
Cu2 . O5 . 2.4245(10) yes
N1 . C7 . 1.2856(18) yes
N1 . C8 . 1.4748(18) yes
N2 . C13 . 1.4728(16) yes
N2 . C14 . 1.2832(17) yes
N3 . C25 . 1.138(3) yes
O1 . C1 . 1.3053(16) yes
O2 . C16 . 1.3039(16) yes
O3 . C2 . 1.3624(18) yes
O3 . C21 . 1.4310(17) yes
O4 . C17 . 1.3671(19) yes
O4 . C23 . 1.4364(13) yes
O5 . H1 . 0.834 no
O5 . H2 . 0.835 no
C1 . C2 . 1.4357(19) yes
C1 . C6 . 1.4175(19) yes
C2 . C3 . 1.3862(18) yes
C3 . C4 . 1.408(2) yes
C3 . H31 . 0.915 no
C4 . C5 . 1.372(2) yes
C4 . H41 . 0.923 no
C5 . C6 . 1.4205(19) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.4404(19) yes
C7 . H71 . 0.932 no
C8 . C9 . 1.5269(18) yes
C8 . C13 . 1.5350(18) yes
C8 . H81 . 0.984 no
C9 . C10 . 1.530(2) yes
C9 . H91 . 0.967 no
C9 . H92 . 0.967 no
C10 . C11 . 1.520(2) yes
C10 . H101 . 0.964 no
C10 . H102 . 0.969 no
C11 . C12 . 1.530(2) yes
C11 . H111 . 0.963 no
C11 . H112 . 0.955 no
C12 . C13 . 1.524(2) yes
C12 . H121 . 0.955 no
C12 . H122 . 0.949 no
C13 . H131 . 0.954 no
C14 . C15 . 1.4381(18) yes
C14 . H141 . 0.938 no
C15 . C16 . 1.4201(19) yes
C15 . C20 . 1.4189(18) yes
C16 . C17 . 1.4350(18) yes
C17 . C18 . 1.3834(18) yes
C18 . C19 . 1.406(2) yes
C18 . H181 . 0.920 no
C19 . C20 . 1.371(2) yes
C19 . H191 . 0.928 no
C20 . H201 . 0.926 no
C21 . C22 . 1.506(2) yes
C21 . H211 . 0.961 no
C21 . H212 . 0.962 no
C22 . H221 . 0.958 no
C22 . H222 . 0.958 no
C22 . H223 . 0.960 no
C23 . C24 . 1.504(3) yes
C23 . H231 . 0.949 no
C23 . H232 . 0.961 no
C24 . H241 . 0.972 no
C24 . H242 . 0.967 no
C24 . H243 . 0.948 no
C25 . C26 . 1.453(3) yes
C26 . H261 . 0.944 no
C26 . H262 . 0.948 no
C26 . H263 . 0.953 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu2 . N2 . 83.97(5) yes
N1 . Cu2 . O1 . 92.68(5) yes
N2 . Cu2 . O1 . 173.47(5) yes
N1 . Cu2 . O2 . 167.39(5) yes
N2 . Cu2 . O2 . 93.19(4) yes
O1 . Cu2 . O2 . 88.88(4) yes
N1 . Cu2 . O5 . 92.25(4) yes
N2 . Cu2 . O5 . 85.55(4) yes
O1 . Cu2 . O5 . 100.21(4) yes
O2 . Cu2 . O5 . 99.79(4) yes
Cu2 . N1 . C7 . 125.01(10) yes
Cu2 . N1 . C8 . 112.89(8) yes
C7 . N1 . C8 . 122.07(11) yes
Cu2 . N2 . C13 . 111.78(8) yes
Cu2 . N2 . C14 . 126.06(10) yes
C13 . N2 . C14 . 121.89(12) yes
Cu2 . O1 . C1 . 126.21(9) yes
Cu2 . O2 . C16 . 126.55(9) yes
C2 . O3 . C21 . 117.17(12) yes
C17 . O4 . C23 . 116.81(13) yes
Cu2 . O5 . H1 . 124.2 no
Cu2 . O5 . H2 . 118.3 no
H1 . O5 . H2 . 95.5 no
O1 . C1 . C2 . 117.66(12) yes
O1 . C1 . C6 . 125.58(12) yes
C2 . C1 . C6 . 116.77(12) yes
C1 . C2 . O3 . 113.77(12) yes
C1 . C2 . C3 . 121.51(13) yes
O3 . C2 . C3 . 124.70(13) yes
C2 . C3 . C4 . 120.45(13) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 119.58(13) yes
C3 . C4 . H41 . 118.9 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 121.08(14) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C1 . 120.57(13) yes
C5 . C6 . C7 . 116.99(12) yes
C1 . C6 . C7 . 122.34(12) yes
C6 . C7 . N1 . 125.56(13) yes
C6 . C7 . H71 . 116.7 no
N1 . C7 . H71 . 117.7 no
N1 . C8 . C9 . 117.08(11) yes
N1 . C8 . C13 . 107.06(10) yes
C9 . C8 . C13 . 110.67(11) yes
N1 . C8 . H81 . 106.1 no
C9 . C8 . H81 . 108.5 no
C13 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 108.83(11) yes
C8 . C9 . H91 . 110.8 no
C10 . C9 . H91 . 108.7 no
C8 . C9 . H92 . 109.7 no
C10 . C9 . H92 . 111.8 no
H91 . C9 . H92 . 107.0 no
C9 . C10 . C11 . 112.03(12) yes
C9 . C10 . H101 . 108.9 no
C11 . C10 . H101 . 108.3 no
C9 . C10 . H102 . 109.9 no
C11 . C10 . H102 . 108.1 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 112.26(12) yes
C10 . C11 . H111 . 110.1 no
C12 . C11 . H111 . 109.8 no
C10 . C11 . H112 . 107.8 no
C12 . C11 . H112 . 107.5 no
H111 . C11 . H112 . 109.4 no
C11 . C12 . C13 . 109.91(12) yes
C11 . C12 . H121 . 110.0 no
C13 . C12 . H121 . 109.9 no
C11 . C12 . H122 . 110.0 no
C13 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 107.7 no
C8 . C13 . C12 . 110.48(11) yes
C8 . C13 . N2 . 107.30(10) yes
C12 . C13 . N2 . 115.85(11) yes
C8 . C13 . H131 . 107.3 no
C12 . C13 . H131 . 105.2 no
N2 . C13 . H131 . 110.4 no
N2 . C14 . C15 . 125.83(13) yes
N2 . C14 . H141 . 117.6 no
C15 . C14 . H141 . 116.5 no
C14 . C15 . C16 . 122.77(12) yes
C14 . C15 . C20 . 116.41(12) yes
C16 . C15 . C20 . 120.80(12) yes
C15 . C16 . O2 . 125.47(12) yes
C15 . C16 . C17 . 116.60(11) yes
O2 . C16 . C17 . 117.93(12) yes
C16 . C17 . O4 . 114.22(11) yes
C16 . C17 . C18 . 121.27(13) yes
O4 . C17 . C18 . 124.50(12) yes
C17 . C18 . C19 . 120.96(13) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 119.38(13) yes
C18 . C19 . H191 . 118.7 no
C20 . C19 . H191 . 121.9 no
C15 . C20 . C19 . 120.97(13) yes
C15 . C20 . H201 . 119.2 no
C19 . C20 . H201 . 119.9 no
O3 . C21 . C22 . 107.54(12) yes
O3 . C21 . H211 . 108.4 no
C22 . C21 . H211 . 109.9 no
O3 . C21 . H212 . 109.5 no
C22 . C21 . H212 . 110.5 no
H211 . C21 . H212 . 110.9 no
C21 . C22 . H221 . 109.0 no
C21 . C22 . H222 . 110.8 no
H221 . C22 . H222 . 110.0 no
C21 . C22 . H223 . 109.2 no
H221 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 108.4 no
O4 . C23 . C24 . 107.41(14) yes
O4 . C23 . H231 . 109.4 no
C24 . C23 . H231 . 110.6 no
O4 . C23 . H232 . 109.2 no
C24 . C23 . H232 . 111.8 no
H231 . C23 . H232 . 108.4 no
C23 . C24 . H241 . 110.2 no
C23 . C24 . H242 . 110.5 no
H241 . C24 . H242 . 109.3 no
C23 . C24 . H243 . 109.9 no
H241 . C24 . H243 . 107.7 no
H242 . C24 . H243 . 109.2 no
N3 . C25 . C26 . 179.4(2) yes
C25 . C26 . H261 . 110.1 no
C25 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 109.7 no
C25 . C26 . H263 . 109.0 no
H261 . C26 . H263 . 109.2 no
H262 . C26 . H263 . 109.0 no

# Attachment 'gq26.cif'

data_gq26_123k
_database_code_depnum_ccdc_archive 'CCDC 704886'
_audit_creation_date             08-09-23
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'gq26_123k_0m in P1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   8.8855(4)
_cell_length_b                   10.8153(4)
_cell_length_c                   13.0636(5)
_cell_angle_alpha                97.313(2)
_cell_angle_beta                 109.121(2)
_cell_angle_gamma                107.198(2)
_cell_volume                     1097.61(8)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1 '
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C26 H30 Cu1 N2 O8
# Dc = 1.70 Fooo = 514.00 Mu = 10.56 M = 1124.16
# Found Formula = C24 H30 Cu1 N2 O5
# Dc = 1.48 FOOO = 514.00 Mu = 10.34 M = 980.12

_chemical_formula_sum            'C24 H30 Cu1 N2 O5'
_chemical_formula_moiety         'C24 H28 Cu N2 O4, H2 O'
_chemical_compound_source        ?
_chemical_formula_weight         490.06

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_max          0.34

_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             514
_exptl_absorpt_coefficient_mu    1.034

# Sheldrick geometric approximatio 0.87 0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.92
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            39940
_reflns_number_total             18296
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections with Friedels Law is 9427
# Number of reflections without Friedels Law is 18296
# Theoretical number of reflections is about 9620

_diffrn_reflns_theta_min         1.703
_diffrn_reflns_theta_max         34.974
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        30.428
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              -21
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.42
_refine_diff_density_max         0.47

_refine_ls_number_reflns         11280
_refine_ls_number_restraints     59
_refine_ls_number_parameters     578

#_refine_ls_R_factor_ref 0.0311
_refine_ls_wR_factor_ref         0.0317
_refine_ls_goodness_of_fit_ref   1.0829

#_reflns_number_all 18264
_refine_ls_R_factor_all          0.0652
_refine_ls_wR_factor_all         0.0561

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0σ(I)
_reflns_number_gt                11280
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0317

_refine_ls_shift/su_max          0.022230

_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_abs_structure_details 'Flack (1983), 8869 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.431 0.201 0.244
;

# start Validation Reply Form
_vrf_PLAT113_gq26_123k           
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space-group. P-1
RESPONSE: gq26_123k is enantiomerically pure.
The ligands of the two complexes have (R,R) configuration both.
The Flack parameter was refined unequivocally (0.006(10))
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.06558(9) 0.49361(7) 0.30181(7) 0.0129 1.0000 Uani . . . . . .
N1 N -0.0723(4) 0.4691(3) 0.1460(3) 0.0140 1.0000 Uani . . . . . .
N2 N 0.0916(4) 0.3271(3) 0.2479(3) 0.0157 1.0000 Uani . . . . . .
C1 C -0.0526(5) 0.7147(4) 0.2823(4) 0.0135 1.0000 Uani . . . . . .
C2 C -0.0408(5) 0.8445(5) 0.3307(4) 0.0171 1.0000 Uani . . . . . .
C3 C -0.1397(6) 0.9096(4) 0.2692(4) 0.0167 1.0000 Uani . . . . . .
C4 C -0.2605(6) 0.8422(5) 0.1604(4) 0.0211 1.0000 Uani . . . . . .
C5 C -0.2741(5) 0.7162(4) 0.1130(4) 0.0171 1.0000 Uani . . . . . .
C6 C -0.1674(6) 0.6525(5) 0.1712(4) 0.0167 1.0000 Uani . . . . . .
C7 C -0.1680(5) 0.5342(4) 0.1081(4) 0.0147 1.0000 Uani . . . . . .
C8 C -0.0543(3) 0.3656(2) 0.07030(19) 0.0162 1.0000 Uani . . . . . .
C9 C -0.1936(7) 0.3061(5) -0.0459(5) 0.0231 1.0000 Uani . . . . . .
C10 C -0.1526(5) 0.2028(3) -0.1119(2) 0.0299 1.0000 Uani . . . . . .
C11 C -0.1252(4) 0.0959(3) -0.0503(2) 0.0286 1.0000 Uani . . . . . .
C12 C 0.0118(6) 0.1548(5) 0.0677(4) 0.0236 1.0000 Uani . . . . . .
C13 C -0.0319(3) 0.2576(2) 0.13260(19) 0.0166 1.0000 Uani . . . . . .
C14 C 0.2061(6) 0.2821(4) 0.3038(4) 0.0196 1.0000 Uani . . . . . .
C15 C 0.3147(6) 0.3358(5) 0.4176(5) 0.0187 1.0000 Uani . U . . . .
C16 C 0.4320(6) 0.2716(5) 0.4654(5) 0.0245 1.0000 Uani . U . . . .
C17 C 0.5337(6) 0.3107(5) 0.5744(5) 0.0233 1.0000 Uani . U . . . .
C18 C 0.5250(6) 0.4172(5) 0.6450(5) 0.0245 1.0000 Uani . U . . . .
C19 C 0.4163(6) 0.4835(5) 0.6034(5) 0.0182 1.0000 Uani . . . . . .
C20 C 0.3057(6) 0.4453(5) 0.4859(4) 0.0170 1.0000 Uani . . . . . .
C21 C 0.0845(6) 1.0271(4) 0.4966(4) 0.0177 1.0000 Uani . U . . . .
C22 C 0.2000(7) 1.0510(5) 0.6176(5) 0.0269 1.0000 Uani . U . . . .
C23 C 0.5093(6) 0.6362(5) 0.7800(4) 0.0256 1.0000 Uani . . . . . .
C24 C 0.4724(7) 0.7534(5) 0.8262(5) 0.0275 1.0000 Uani . . . . . .
O1 O 0.0474(4) 0.6621(3) 0.3466(3) 0.0145 1.0000 Uani . . . . . .
O2 O 0.2093(4) 0.5129(3) 0.4532(3) 0.0190 1.0000 Uani . . . . . .
O3 O 0.0711(4) 0.8975(3) 0.4401(3) 0.0194 1.0000 Uani . . . . . .
O4 O 0.4002(4) 0.5874(4) 0.6626(3) 0.0195 1.0000 Uani . U . . . .
O51 O 0.4092(5) 0.3870(4) -0.0668(3) 0.0305 1.0000 Uani . . . . . .
Cu2 Cu 0.45049(9) 0.58872(7) 0.21889(7) 0.0136 1.0000 Uani . . . . . .
N3 N 0.6186(4) 0.6295(3) 0.3698(3) 0.0155 1.0000 Uani . . . . . .
N4 N 0.3938(4) 0.7343(3) 0.2797(3) 0.0162 1.0000 Uani . . . . . .
C31 C 0.5641(5) 0.3678(4) 0.2342(3) 0.0137 1.0000 Uani . . . . . .
C32 C 0.5502(5) 0.2339(4) 0.1884(4) 0.0132 1.0000 Uani . . . . . .
C33 C 0.6432(6) 0.1701(5) 0.2479(4) 0.0205 1.0000 Uani . . . . . .
C34 C 0.7662(6) 0.2333(5) 0.3565(4) 0.0224 1.0000 Uani . . . . . .
C35 C 0.7884(6) 0.3610(5) 0.4041(4) 0.0221 1.0000 Uani . . . . . .
C36 C 0.6866(5) 0.4286(4) 0.3459(4) 0.0134 1.0000 Uani . . . . . .
C37 C 0.7071(5) 0.5573(4) 0.4067(4) 0.0155 1.0000 Uani . . . . . .
C38 C 0.6433(3) 0.7594(2) 0.43826(18) 0.0156 1.0000 Uani . . . . . .
C39 C 0.7260(6) 0.7804(5) 0.5650(4) 0.0212 1.0000 Uani . . . . . .
C40 C 0.7364(4) 0.9168(3) 0.6244(2) 0.0254 1.0000 Uani . . . . . .
C41 C 0.5642(4) 0.9340(3) 0.5856(2) 0.0254 1.0000 Uani . . . . . .
C42 C 0.4848(6) 0.9119(4) 0.4591(4) 0.0208 1.0000 Uani . . . . . .
C43 C 0.4700(3) 0.7745(2) 0.40301(18) 0.0161 1.0000 Uani . . . . . .
C44 C 0.2948(6) 0.7868(4) 0.2235(4) 0.0176 1.0000 Uani . . . . . .
C45 C 0.2025(5) 0.7463(4) 0.1018(4) 0.0158 1.0000 Uani . U . . . .
C46 C 0.0911(6) 0.8113(5) 0.0562(4) 0.0209 1.0000 Uani . U . . . .
C47 C -0.0036(6) 0.7753(5) -0.0585(5) 0.0280 1.0000 Uani . U . . . .
C48 C 0.0082(6) 0.6738(5) -0.1289(5) 0.0242 1.0000 Uani . U . . . .
C49 C 0.1162(6) 0.6087(5) -0.0835(4) 0.0184 1.0000 Uani . . . . . .
C50 C 0.2150(5) 0.6419(4) 0.0323(4) 0.0157 1.0000 Uani . . . . . .
C51 C 0.4232(6) 0.0608(4) 0.0200(4) 0.0200 1.0000 Uani . . . . . .
C52 C 0.3128(6) 0.0390(5) -0.1001(4) 0.0279 1.0000 Uani . . . . . .
C53 C 0.0285(6) 0.4573(5) -0.2614(5) 0.0244 1.0000 Uani . . . . . .
C54 C 0.0671(7) 0.3407(6) -0.3074(5) 0.0272 1.0000 Uani . . . . . .
O5 O 0.4674(4) 0.4208(3) 0.1738(3) 0.0178 1.0000 Uani . . . . . .
O6 O 0.3121(4) 0.5726(3) 0.0691(3) 0.0161 1.0000 Uani . . . . . .
O7 O 0.4360(4) 0.1846(3) 0.0798(3) 0.0213 1.0000 Uani . . . . . .
O8 O 0.1372(4) 0.5058(4) -0.1458(3) 0.0218 1.0000 Uani . . . . . .
O52 O 0.1274(5) 0.7068(4) 0.5897(3) 0.0281 1.0000 Uani . . . . . .
H1 H 0.3594 0.4391 -0.0624 0.0407 1.0000 Uiso . . . . . .
H2 H 0.4330 0.3614 -0.0092 0.0407 1.0000 Uiso . . . . . .
H3 H 0.0877 0.7227 0.5288 0.0357 1.0000 Uiso . . . . . .
H4 H 0.1678 0.6488 0.5826 0.0357 1.0000 Uiso . . . . . .
H31 H -0.1253 0.9993 0.3013 0.0216 1.0000 Uiso . . . . . .
H41 H -0.3335 0.8843 0.1193 0.0256 1.0000 Uiso . . . . . .
H51 H -0.3576 0.6704 0.0389 0.0234 1.0000 Uiso . . . . . .
H71 H -0.2462 0.5015 0.0313 0.0184 1.0000 Uiso . . . . . .
H81 H 0.0506 0.4058 0.0608 0.0196 1.0000 Uiso . . . . . .
H91 H -0.2009 0.3759 -0.0839 0.0270 1.0000 Uiso . . . . . .
H92 H -0.3010 0.2640 -0.0402 0.0270 1.0000 Uiso . . . . . .
H101 H -0.2456 0.1610 -0.1832 0.0360 1.0000 Uiso . . . . . .
H102 H -0.0505 0.2473 -0.1231 0.0360 1.0000 Uiso . . . . . .
H111 H -0.2308 0.0459 -0.0458 0.0319 1.0000 Uiso . . . . . .
H112 H -0.0911 0.0373 -0.0919 0.0319 1.0000 Uiso . . . . . .
H121 H 0.1201 0.1974 0.0635 0.0291 1.0000 Uiso . . . . . .
H122 H 0.0170 0.0847 0.1052 0.0291 1.0000 Uiso . . . . . .
H131 H -0.1395 0.2117 0.1366 0.0197 1.0000 Uiso . . . . . .
H141 H 0.2166 0.2060 0.2643 0.0258 1.0000 Uiso . . . . . .
H161 H 0.4375 0.1987 0.4187 0.0310 1.0000 Uiso . . . . . .
H171 H 0.6123 0.2674 0.6047 0.0333 1.0000 Uiso . . . . . .
H181 H 0.5963 0.4437 0.7230 0.0287 1.0000 Uiso . . . . . .
H211 H -0.0260 1.0270 0.4910 0.0220 1.0000 Uiso . . . . . .
H212 H 0.1340 1.0952 0.4643 0.0220 1.0000 Uiso . . . . . .
H221 H 0.2136 1.1362 0.6590 0.0297 1.0000 Uiso . . . . . .
H222 H 0.1497 0.9819 0.6486 0.0297 1.0000 Uiso . . . . . .
H223 H 0.3097 1.0501 0.6219 0.0297 1.0000 Uiso . . . . . .
H231 H 0.6270 0.6639 0.7888 0.0264 1.0000 Uiso . . . . . .
H232 H 0.4858 0.5676 0.8185 0.0264 1.0000 Uiso . . . . . .
H241 H 0.5435 0.7892 0.9043 0.0302 1.0000 Uiso . . . . . .
H242 H 0.4960 0.8214 0.7867 0.0302 1.0000 Uiso . . . . . .
H243 H 0.3548 0.7252 0.8165 0.0302 1.0000 Uiso . . . . . .
H331 H 0.6248 0.0793 0.2156 0.0262 1.0000 Uiso . . . . . .
H341 H 0.8340 0.1878 0.3970 0.0300 1.0000 Uiso . . . . . .
H351 H 0.8736 0.4054 0.4778 0.0245 1.0000 Uiso . . . . . .
H371 H 0.7941 0.5930 0.4807 0.0169 1.0000 Uiso . . . . . .
H381 H 0.7165 0.8280 0.4179 0.0184 1.0000 Uiso . . . . . .
H391 H 0.8386 0.7776 0.5848 0.0242 1.0000 Uiso . . . . . .
H392 H 0.6580 0.7111 0.5876 0.0242 1.0000 Uiso . . . . . .
H401 H 0.7759 0.9241 0.7035 0.0296 1.0000 Uiso . . . . . .
H402 H 0.8163 0.9862 0.6091 0.0296 1.0000 Uiso . . . . . .
H411 H 0.5793 1.0229 0.6203 0.0298 1.0000 Uiso . . . . . .
H412 H 0.4880 0.8705 0.6080 0.0298 1.0000 Uiso . . . . . .
H421 H 0.5554 0.9791 0.4361 0.0261 1.0000 Uiso . . . . . .
H422 H 0.3731 0.9173 0.4377 0.0261 1.0000 Uiso . . . . . .
H431 H 0.4001 0.7104 0.4287 0.0196 1.0000 Uiso . . . . . .
H441 H 0.2785 0.8589 0.2641 0.0229 1.0000 Uiso . . . . . .
H461 H 0.0803 0.8805 0.1043 0.0284 1.0000 Uiso . . . . . .
H471 H -0.0779 0.8215 -0.0892 0.0311 1.0000 Uiso . . . . . .
H481 H -0.0575 0.6497 -0.2081 0.0296 1.0000 Uiso . . . . . .
H511 H 0.5348 0.0634 0.0257 0.0229 1.0000 Uiso . . . . . .
H512 H 0.3741 -0.0102 0.0497 0.0229 1.0000 Uiso . . . . . .
H521 H 0.3023 -0.0443 -0.1429 0.0295 1.0000 Uiso . . . . . .
H522 H 0.3625 0.1106 -0.1292 0.0295 1.0000 Uiso . . . . . .
H523 H 0.2018 0.0371 -0.1051 0.0295 1.0000 Uiso . . . . . .
H531 H 0.0516 0.5264 -0.2999 0.0286 1.0000 Uiso . . . . . .
H532 H -0.0890 0.4292 -0.2704 0.0286 1.0000 Uiso . . . . . .
H541 H -0.0035 0.3058 -0.3857 0.0311 1.0000 Uiso . . . . . .
H542 H 0.1854 0.3697 -0.2981 0.0311 1.0000 Uiso . . . . . .
H543 H 0.0448 0.2724 -0.2685 0.0311 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3303(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 1.937(4) yes
Cu1 . N2 . 1.956(3) yes
Cu1 . O1 . 1.912(3) yes
Cu1 . O2 . 1.915(4) yes
N1 . C7 . 1.277(5) yes
N1 . C8 . 1.478(4) yes
N2 . C13 . 1.476(4) yes
N2 . C14 . 1.305(6) yes
C1 . C2 . 1.423(6) yes
C1 . C6 . 1.405(7) yes
C1 . O1 . 1.323(5) yes
C2 . C3 . 1.401(6) yes
C2 . O3 . 1.372(6) yes
C3 . C4 . 1.407(7) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.376(7) yes
C4 . H41 . 0.962 no
C5 . C6 . 1.414(6) yes
C5 . H51 . 0.960 no
C6 . C7 . 1.430(7) yes
C7 . H71 . 0.961 no
C8 . C9 . 1.517(6) yes
C8 . C13 . 1.530(3) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.525(6) yes
C9 . H91 . 0.961 no
C9 . H92 . 0.960 no
C10 . C11 . 1.523(4) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.961 no
C11 . C12 . 1.525(6) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.961 no
C12 . C13 . 1.528(5) yes
C12 . H121 . 0.959 no
C12 . H122 . 0.959 no
C13 . H131 . 0.960 no
C14 . C15 . 1.409(8) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.439(7) yes
C15 . C20 . 1.429(7) yes
C16 . C17 . 1.342(8) yes
C16 . H161 . 0.957 no
C17 . C18 . 1.418(8) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.381(7) yes
C18 . H181 . 0.958 no
C19 . C20 . 1.450(8) yes
C19 . O4 . 1.352(7) yes
C20 . O2 . 1.288(6) yes
C21 . C22 . 1.515(8) yes
C21 . O3 . 1.452(5) yes
C21 . H211 . 0.960 no
C21 . H212 . 0.961 no
C22 . H221 . 0.960 no
C22 . H222 . 0.959 no
C22 . H223 . 0.960 no
C23 . C24 . 1.503(8) yes
C23 . O4 . 1.445(7) yes
C23 . H231 . 0.961 no
C23 . H232 . 0.958 no
C24 . H241 . 0.960 no
C24 . H242 . 0.963 no
C24 . H243 . 0.957 no
O51 . H1 . 0.820 no
O51 . H2 . 0.819 no
Cu2 . N3 . 1.943(4) yes
Cu2 . N4 . 1.944(3) yes
Cu2 . O5 . 1.901(4) yes
Cu2 . O6 . 1.893(4) yes
N3 . C37 . 1.292(5) yes
N3 . C38 . 1.481(4) yes
N4 . C43 . 1.474(4) yes
N4 . C44 . 1.270(6) yes
C31 . C32 . 1.448(6) yes
C31 . C36 . 1.428(6) yes
C31 . O5 . 1.286(5) yes
C32 . C33 . 1.347(6) yes
C32 . O7 . 1.367(6) yes
C33 . C34 . 1.404(8) yes
C33 . H331 . 0.961 no
C34 . C35 . 1.369(7) yes
C34 . H341 . 0.959 no
C35 . C36 . 1.419(6) yes
C35 . H351 . 0.959 no
C36 . C37 . 1.441(6) yes
C37 . H371 . 0.960 no
C38 . C39 . 1.530(6) yes
C38 . C43 . 1.521(3) yes
C38 . H381 . 0.961 no
C39 . C40 . 1.539(6) yes
C39 . H391 . 0.959 no
C39 . H392 . 0.959 no
C40 . C41 . 1.522(4) yes
C40 . H401 . 0.960 no
C40 . H402 . 0.961 no
C41 . C42 . 1.523(6) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C42 . C43 . 1.518(5) yes
C42 . H421 . 0.961 no
C42 . H422 . 0.961 no
C43 . H431 . 0.959 no
C44 . C45 . 1.466(7) yes
C44 . H441 . 0.960 no
C45 . C46 . 1.400(6) yes
C45 . C50 . 1.411(7) yes
C46 . C47 . 1.391(8) yes
C46 . H461 . 0.962 no
C47 . C48 . 1.392(8) yes
C47 . H471 . 0.958 no
C48 . C49 . 1.379(6) yes
C48 . H481 . 0.962 no
C49 . C50 . 1.412(8) yes
C49 . O8 . 1.388(6) yes
C50 . O6 . 1.319(5) yes
C51 . C52 . 1.496(8) yes
C51 . O7 . 1.416(6) yes
C51 . H511 . 0.961 no
C51 . H512 . 0.959 no
C52 . H521 . 0.960 no
C52 . H522 . 0.960 no
C52 . H523 . 0.960 no
C53 . C54 . 1.506(8) yes
C53 . O8 . 1.425(7) yes
C53 . H531 . 0.962 no
C53 . H532 . 0.959 no
C54 . H541 . 0.961 no
C54 . H542 . 0.964 no
C54 . H543 . 0.957 no
O52 . H3 . 0.821 no
O52 . H4 . 0.820 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 84.32(15) yes
N1 . Cu1 . O1 . 93.25(14) yes
N2 . Cu1 . O1 . 175.52(13) yes
N1 . Cu1 . O2 . 176.79(15) yes
N2 . Cu1 . O2 . 92.91(15) yes
O1 . Cu1 . O2 . 89.41(15) yes
Cu1 . N1 . C7 . 125.9(3) yes
Cu1 . N1 . C8 . 112.8(2) yes
C7 . N1 . C8 . 121.3(3) yes
Cu1 . N2 . C13 . 111.9(2) yes
Cu1 . N2 . C14 . 125.3(3) yes
C13 . N2 . C14 . 122.8(3) yes
C2 . C1 . C6 . 118.4(4) yes
C2 . C1 . O1 . 116.5(4) yes
C6 . C1 . O1 . 125.1(4) yes
C1 . C2 . C3 . 121.0(4) yes
C1 . C2 . O3 . 115.1(4) yes
C3 . C2 . O3 . 123.9(4) yes
C2 . C3 . C4 . 119.4(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 120.0(4) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 121.3(4) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C1 . 119.7(4) yes
C5 . C6 . C7 . 116.9(4) yes
C1 . C6 . C7 . 122.9(4) yes
C6 . C7 . N1 . 125.0(4) yes
C6 . C7 . H71 . 117.3 no
N1 . C7 . H71 . 117.7 no
N1 . C8 . C9 . 117.2(3) yes
N1 . C8 . C13 . 106.6(2) yes
C9 . C8 . C13 . 111.5(2) yes
N1 . C8 . H81 . 107.1 no
C9 . C8 . H81 . 106.9 no
C13 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 109.8(4) yes
C8 . C9 . H91 . 109.4 no
C10 . C9 . H91 . 109.4 no
C8 . C9 . H92 . 109.5 no
C10 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.3 no
C9 . C10 . C11 . 111.5(3) yes
C9 . C10 . H101 . 109.1 no
C11 . C10 . H101 . 109.0 no
C9 . C10 . H102 . 108.8 no
C11 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.4 no
C10 . C11 . C12 . 112.5(3) yes
C10 . C11 . H111 . 108.8 no
C12 . C11 . H111 . 108.8 no
C10 . C11 . H112 . 108.6 no
C12 . C11 . H112 . 108.7 no
H111 . C11 . H112 . 109.4 no
C11 . C12 . C13 . 109.7(3) yes
C11 . C12 . H121 . 109.3 no
C13 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.3 no
C13 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.6 no
C8 . C13 . C12 . 110.7(2) yes
C8 . C13 . N2 . 106.90(19) yes
C12 . C13 . N2 . 116.4(3) yes
C8 . C13 . H131 . 107.5 no
C12 . C13 . H131 . 107.5 no
N2 . C13 . H131 . 107.5 no
N2 . C14 . C15 . 125.2(4) yes
N2 . C14 . H141 . 117.2 no
C15 . C14 . H141 . 117.5 no
C14 . C15 . C16 . 117.3(5) yes
C14 . C15 . C20 . 122.4(5) yes
C16 . C15 . C20 . 120.2(5) yes
C15 . C16 . C17 . 121.7(5) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 118.8 no
C16 . C17 . C18 . 119.4(5) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C19 . 121.3(5) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 120.9(5) yes
C18 . C19 . O4 . 126.1(5) yes
C20 . C19 . O4 . 113.0(4) yes
C19 . C20 . C15 . 116.4(5) yes
C19 . C20 . O2 . 117.3(4) yes
C15 . C20 . O2 . 126.3(5) yes
C22 . C21 . O3 . 105.8(4) yes
C22 . C21 . H211 . 110.7 no
O3 . C21 . H211 . 110.5 no
C22 . C21 . H212 . 110.2 no
O3 . C21 . H212 . 110.1 no
H211 . C21 . H212 . 109.4 no
C21 . C22 . H221 . 109.2 no
C21 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.7 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C24 . C23 . O4 . 107.4(4) yes
C24 . C23 . H231 . 110.0 no
O4 . C23 . H231 . 109.8 no
C24 . C23 . H232 . 110.0 no
O4 . C23 . H232 . 110.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . H241 . 109.9 no
C23 . C24 . H242 . 109.2 no
H241 . C24 . H242 . 109.2 no
C23 . C24 . H243 . 109.4 no
H241 . C24 . H243 . 109.7 no
H242 . C24 . H243 . 109.5 no
C1 . O1 . Cu1 . 125.6(3) yes
C20 . O2 . Cu1 . 126.0(3) yes
C21 . O3 . C2 . 118.2(4) yes
C23 . O4 . C19 . 117.3(4) yes
H1 . O51 . H2 . 109.6 no
N3 . Cu2 . N4 . 84.30(16) yes
N3 . Cu2 . O5 . 94.27(15) yes
N4 . Cu2 . O5 . 165.55(13) yes
N3 . Cu2 . O6 . 170.85(13) yes
N4 . Cu2 . O6 . 94.00(14) yes
O5 . Cu2 . O6 . 89.59(15) yes
Cu2 . N3 . C37 . 125.2(3) yes
Cu2 . N3 . C38 . 112.0(2) yes
C37 . N3 . C38 . 122.6(3) yes
Cu2 . N4 . C43 . 112.5(2) yes
Cu2 . N4 . C44 . 125.8(3) yes
C43 . N4 . C44 . 121.6(3) yes
C32 . C31 . C36 . 115.2(4) yes
C32 . C31 . O5 . 119.0(4) yes
C36 . C31 . O5 . 125.9(4) yes
C31 . C32 . C33 . 122.4(4) yes
C31 . C32 . O7 . 111.7(4) yes
C33 . C32 . O7 . 125.9(4) yes
C32 . C33 . C34 . 121.4(4) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.1 no
C33 . C34 . C35 . 119.2(5) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 120.8(5) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.5 no
C31 . C36 . C35 . 120.9(4) yes
C31 . C36 . C37 . 122.2(4) yes
C35 . C36 . C37 . 116.9(4) yes
C36 . C37 . N3 . 125.5(4) yes
C36 . C37 . H371 . 117.5 no
N3 . C37 . H371 . 117.0 no
N3 . C38 . C39 . 115.8(3) yes
N3 . C38 . C43 . 107.0(2) yes
C39 . C38 . C43 . 111.8(2) yes
N3 . C38 . H381 . 107.2 no
C39 . C38 . H381 . 107.2 no
C43 . C38 . H381 . 107.5 no
C38 . C39 . C40 . 109.6(4) yes
C38 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 109.6 no
C38 . C39 . H392 . 109.2 no
C40 . C39 . H392 . 109.3 no
H391 . C39 . H392 . 109.6 no
C39 . C40 . C41 . 112.1(3) yes
C39 . C40 . H401 . 108.7 no
C41 . C40 . H401 . 108.9 no
C39 . C40 . H402 . 108.8 no
C41 . C40 . H402 . 108.9 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 112.4(3) yes
C40 . C41 . H411 . 108.8 no
C42 . C41 . H411 . 108.8 no
C40 . C41 . H412 . 108.7 no
C42 . C41 . H412 . 108.6 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 109.3(3) yes
C41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 109.6 no
C41 . C42 . H422 . 109.6 no
C43 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 109.3 no
C38 . C43 . C42 . 111.2(2) yes
C38 . C43 . N4 . 106.64(19) yes
C42 . C43 . N4 . 117.2(3) yes
C38 . C43 . H431 . 107.2 no
C42 . C43 . H431 . 107.1 no
N4 . C43 . H431 . 107.0 no
N4 . C44 . C45 . 125.6(4) yes
N4 . C44 . H441 . 117.4 no
C45 . C44 . H441 . 117.0 no
C44 . C45 . C46 . 116.9(4) yes
C44 . C45 . C50 . 122.8(4) yes
C46 . C45 . C50 . 120.2(5) yes
C45 . C46 . C47 . 119.8(5) yes
C45 . C46 . H461 . 119.8 no
C47 . C46 . H461 . 120.4 no
C46 . C47 . C48 . 121.0(5) yes
C46 . C47 . H471 . 119.3 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 119.0(5) yes
C47 . C48 . H481 . 120.6 no
C49 . C48 . H481 . 120.4 no
C48 . C49 . C50 . 121.9(5) yes
C48 . C49 . O8 . 123.8(5) yes
C50 . C49 . O8 . 114.3(4) yes
C49 . C50 . C45 . 118.0(4) yes
C49 . C50 . O6 . 118.0(4) yes
C45 . C50 . O6 . 124.0(5) yes
C52 . C51 . O7 . 108.0(4) yes
C52 . C51 . H511 . 109.4 no
O7 . C51 . H511 . 109.6 no
C52 . C51 . H512 . 110.2 no
O7 . C51 . H512 . 110.1 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . H521 . 109.8 no
C51 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.4 no
C51 . C52 . H523 . 109.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.4 no
C54 . C53 . O8 . 107.0(4) yes
C54 . C53 . H531 . 110.0 no
O8 . C53 . H531 . 109.9 no
C54 . C53 . H532 . 110.1 no
O8 . C53 . H532 . 110.3 no
H531 . C53 . H532 . 109.4 no
C53 . C54 . H541 . 109.3 no
C53 . C54 . H542 . 109.7 no
H541 . C54 . H542 . 109.1 no
C53 . C54 . H543 . 109.8 no
H541 . C54 . H543 . 109.6 no
H542 . C54 . H543 . 109.4 no
C31 . O5 . Cu2 . 126.7(3) yes
C50 . O6 . Cu2 . 127.8(3) yes
C51 . O7 . C32 . 118.0(4) yes
C53 . O8 . C49 . 117.4(4) yes
H3 . O52 . H4 . 109.4 no


