#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337279
loop_
_publ_author_name
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Vendier, Laure'
_publ_section_title
;
 Synthesis, structural characterization, and magnetic properties of a
 copper-gadolinium complex derived from a hydroxybenzohydrazide ligand.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2181
_journal_page_last               2187
_journal_paper_doi               10.1021/ic4027283
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H48 Cu4 N8 O16'
_chemical_formula_sum            'C60 H48 Cu4 N8 O16'
_chemical_formula_weight         1391.27
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8827(3)
_cell_length_b                   16.8827(3)
_cell_length_c                   12.6346(2)
_cell_measurement_reflns_used    13374
_cell_measurement_temperature    100
_cell_measurement_theta_max      61
_cell_measurement_theta_min      4
_cell_volume                     3601.18(11)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27154
_diffrn_reflns_theta_full        60.602
_diffrn_reflns_theta_max         60.602
_diffrn_reflns_theta_min         3.498
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'Flack (1983), 2557 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.0005241
_refine_ls_shift/su_mean         0.0000228
_refine_ls_structure_factor_coef F
_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: 
 19.3 7.36 16.1 3.31 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0853
_reflns_limit_h_max              19
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                5028
_reflns_number_total             5425
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0735
_oxford_reflns_number_all        5395
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic4027283_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        3601.20(10)
_cod_original_sg_symbol_Hall     'P -4 '
_cod_original_sg_symbol_H-M      'P -4 '
_cod_database_code               4337279
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
GROUP  C(9) C(10) C(11) C(12) C(13) C(14) 
GROUP C(90) C(100) C(110) C(120) C(130) C(140) 
RIDE C(8,U'S) C(9,U'S) C(90,U'S) C(10,U'S) C(100,U'S) 
CONT C(11,U'S) C(110,U'S) C(12,U'S) C(120,U'S) 
CONT C(13,U'S) C(130,U'S) C(14,U'S) C(140,U'S) 
CONT O(4,U'S) O(40,U'S) 
GROUP  C(29) C(30) C(31) C(32) C(33) C(34) 
GROUP C(290) C(300) C(310) C(320) C(330) C(340) 
RIDE C(29,U'S) C(290,U'S) C(30,U'S) C(300,U'S) 
CONT C(31,U'S) C(310,U'S) 
CONT C(32,U'S) C(320,U'S) C(33,U'S) C(330,U'S) 
CONT C(34,U'S) C(340,U'S) O(24,U'S) O(240,U'S) 
RIDE O(2,U'S) O(20,U'S) C(15,U'S) C(150,U'S) 
RIDE O(22,U'S) O(220,U'S) C(35,U'S) C(350,U'S) 
RIDE O(2,X'S) O(20,X'S) C(15,X'S) C(150,X'S) 
RIDE O(22,X'S) O(220,X'S) C(35,X'S) C(350,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE O   (  4,X'S) H   ( 4,X'S) 
RIDE O   (  24,X'S) H   ( 24,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Cu1 Cu 0.90366(5) 0.97722(5) 0.90995(6) 0.0478 1.0000 Uani .
Cu2 Cu 0.52688(5) 0.59525(5) 0.59140(7) 0.0498 1.0000 Uani .
C1 C 0.9500(4) 1.1442(4) 0.8739(5) 0.0526 1.0000 Uani .
C2 C 0.9721(4) 1.2187(4) 0.9111(6) 0.0632 1.0000 Uani .
C3 C 0.9706(5) 1.2855(4) 0.8495(5) 0.0708 1.0000 Uani .
C4 C 0.9514(5) 1.2792(4) 0.7408(6) 0.0693 1.0000 Uani .
C5 C 0.9300(5) 1.2076(4) 0.7002(5) 0.0605 1.0000 Uani .
C6 C 0.9281(4) 1.1379(4) 0.7659(5) 0.0544 1.0000 Uani .
C7 C 0.9065(4) 1.0647(4) 0.7136(5) 0.0520 1.0000 Uani .
C8 C 0.8668(4) 0.8716(4) 0.7619(4) 0.0548 1.0000 Uani .
C9 C 0.8342(7) 0.8021(6) 0.7076(7) 0.0516 0.5000 Uani G
C10 C 0.8144(9) 0.7371(7) 0.7701(7) 0.0806 0.5000 Uani G
C11 C 0.7872(10) 0.6675(6) 0.7228(9) 0.0906 0.5000 Uani G
C12 C 0.7798(12) 0.6630(7) 0.6131(9) 0.1206 0.5000 Uani G
C13 C 0.7996(11) 0.7280(7) 0.5507(7) 0.1023 0.5000 Uani G
C14 C 0.8268(8) 0.7975(6) 0.5979(7) 0.0640 0.5000 Uani G
C15 C 1.0180(3) 1.2926(3) 1.0639(3) 0.0712 0.5000 Uani .
C21 C 0.6565(4) 0.4786(4) 0.6211(4) 0.0512 1.0000 Uani .
C22 C 0.7120(4) 0.4256(4) 0.5802(5) 0.0604 1.0000 Uani .
C23 C 0.7712(5) 0.3939(5) 0.6407(6) 0.0716 1.0000 Uani .
C24 C 0.7799(6) 0.4142(6) 0.7469(6) 0.0883 1.0000 Uani .
C25 C 0.7243(5) 0.4652(5) 0.7903(5) 0.0680 1.0000 Uani .
C26 C 0.6633(4) 0.4973(4) 0.7316(5) 0.0550 1.0000 Uani .
C27 C 0.6071(4) 0.5471(4) 0.7829(5) 0.0541 1.0000 Uani .
C28 C 0.4468(4) 0.6682(4) 0.7445(5) 0.0580 1.0000 Uani .
C29 C 0.3891(15) 0.7194(18) 0.8010(13) 0.0620 0.5000 Uani G
C30 C 0.3395(17) 0.769(2) 0.7430(10) 0.0802 0.5000 Uani G
C31 C 0.2809(13) 0.8122(15) 0.7943(12) 0.0884 0.5000 Uani G
C32 C 0.2718(9) 0.8061(10) 0.9036(12) 0.0970 0.5000 Uani G
C33 C 0.3213(9) 0.7567(9) 0.9616(10) 0.0768 0.5000 Uani G
C34 C 0.3800(10) 0.7133(11) 0.9103(13) 0.0827 0.5000 Uani G
C35 C 0.7806(3) 0.4047(3) 0.4091(3) 0.1181 0.5000 Uani .
C90 C 0.8614(7) 0.7887(6) 0.7080(8) 0.0516 0.5000 Uani G
C100 C 0.8448(9) 0.7225(7) 0.7698(7) 0.0806 0.5000 Uani G
C110 C 0.8326(10) 0.6491(6) 0.7219(9) 0.0906 0.5000 Uani G
C120 C 0.8371(12) 0.6419(6) 0.6122(9) 0.1206 0.5000 Uani G
C130 C 0.8538(11) 0.7080(7) 0.5504(7) 0.1023 0.5000 Uani G
C140 C 0.8659(8) 0.7814(6) 0.5983(7) 0.0640 0.5000 Uani G
C150 C 0.9880(3) 1.2916(3) 1.0774(3) 0.0712 0.5000 Uani .
C290 C 0.3826(14) 0.7091(18) 0.8078(13) 0.0620 0.5000 Uani G
C300 C 0.3339(16) 0.761(2) 0.7528(11) 0.0802 0.5000 Uani G
C310 C 0.2680(13) 0.7941(15) 0.8024(12) 0.0884 0.5000 Uani G
C320 C 0.2509(9) 0.7746(10) 0.9071(12) 0.0970 0.5000 Uani G
C330 C 0.2996(9) 0.7223(9) 0.9620(10) 0.0768 0.5000 Uani G
C340 C 0.3654(10) 0.6896(11) 0.9124(13) 0.0827 0.5000 Uani G
C350 C 0.7637(3) 0.3787(3) 0.4153(3) 0.1181 0.5000 Uani .
N1 N 0.8971(3) 0.9989(3) 0.7618(4) 0.0488 1.0000 Uani .
N2 N 0.8795(4) 0.9328(4) 0.6997(4) 0.0576 1.0000 Uani .
N21 N 0.5495(3) 0.5865(3) 0.7393(4) 0.0504 1.0000 Uani .
N22 N 0.4987(4) 0.6287(4) 0.8023(4) 0.0579 1.0000 Uani .
O1 O 0.9503(3) 1.0818(3) 0.9399(3) 0.0495 1.0000 Uani .
O2 O 1.0008(3) 1.2183(3) 1.0156(3) 0.0626 0.5000 Uani .
O3 O 0.8708(3) 0.8724(3) 0.8627(3) 0.0574 1.0000 Uani .
O4 O 0.8479(8) 0.8529(9) 0.5364(10) 0.0806 0.5000 Uani .
O20 O 0.9888(3) 1.2170(3) 1.0169(3) 0.0626 0.5000 Uani .
O21 O 0.5982(3) 0.5067(3) 0.5588(3) 0.0545 1.0000 Uani .
O22 O 0.7027(3) 0.4103(3) 0.4718(3) 0.0533 0.5000 Uani .
O23 O 0.4471(3) 0.6694(3) 0.6432(3) 0.0541 1.0000 Uani .
O24 O 0.4313(8) 0.6705(9) 0.9756(9) 0.0739 0.5000 Uani .
O40 O 0.8824(8) 0.8453(9) 0.5310(10) 0.0806 0.5000 Uani .
O220 O 0.6971(3) 0.3998(3) 0.4744(3) 0.0533 0.5000 Uani .
O240 O 0.4098(8) 0.6400(9) 0.9682(10) 0.0739 0.5000 Uani .
H31 H 0.9821 1.3348 0.8783 0.0846 1.0000 Uiso R
H41 H 0.9532 1.3231 0.6969 0.0825 1.0000 Uiso R
H51 H 0.9170 1.2045 0.6291 0.0719 1.0000 Uiso R
H71 H 0.8995 1.0650 0.6401 0.0623 1.0000 Uiso R
H101 H 0.8189 0.7401 0.8432 0.0971 0.5000 Uiso .
H111 H 0.7734 0.6240 0.7640 0.1089 0.5000 Uiso .
H121 H 0.7614 0.6166 0.5817 0.1449 0.5000 Uiso .
H131 H 0.7941 0.7246 0.4776 0.1229 0.5000 Uiso .
H153 H 0.9779 1.3268 1.0936 0.1072 0.5000 Uiso .
H231 H 0.8069 0.3587 0.6107 0.0860 1.0000 Uiso R
H241 H 0.8219 0.3939 0.7866 0.1049 1.0000 Uiso R
H251 H 0.7279 0.4780 0.8619 0.0816 1.0000 Uiso R
H271 H 0.6123 0.5523 0.8548 0.0640 1.0000 Uiso R
H301 H 0.3465 0.7743 0.6697 0.0949 0.5000 Uiso .
H311 H 0.2477 0.8456 0.7555 0.1051 0.5000 Uiso .
H321 H 0.2324 0.8349 0.9377 0.1150 0.5000 Uiso .
H331 H 0.3150 0.7520 1.0340 0.0909 0.5000 Uiso .
H351 H 0.7646 0.3998 0.3275 0.1771 0.5000 Uiso .
H352 H 0.8132 0.4579 0.4254 0.1770 0.5000 Uiso .
H353 H 0.8110 0.3526 0.4371 0.1771 0.5000 Uiso .
H1001 H 0.8418 0.7271 0.8431 0.0972 0.5000 Uiso .
H1101 H 0.8214 0.6049 0.7630 0.1090 0.5000 Uiso .
H1201 H 0.8289 0.5929 0.5802 0.1450 0.5000 Uiso .
H1301 H 0.8568 0.7033 0.4773 0.1231 0.5000 Uiso .
H3001 H 0.3445 0.7731 0.6822 0.0949 0.5000 Uiso .
H3101 H 0.2351 0.8285 0.7658 0.1049 0.5000 Uiso .
H3201 H 0.2074 0.7971 0.9408 0.1152 0.5000 Uiso .
H3301 H 0.2875 0.7090 1.0315 0.0909 0.5000 Uiso .
H3501 H 0.7510 0.3811 0.3407 0.1770 0.5000 Uiso .
H3502 H 0.8068 0.4151 0.4308 0.1770 0.5000 Uiso .
H3503 H 0.7795 0.3249 0.4336 0.1770 0.5000 Uiso .
H4 H 0.8754 0.8933 0.5400 0.1211 1.0000 Uiso R
H24 H 0.4572 0.6288 0.9689 0.1090 1.0000 Uiso R
H151 H 1.0531 1.2817 1.1187 0.0858 0.5000 Uiso .
H152 H 1.0436 1.3226 1.0124 0.0858 0.5000 Uiso .
H1501 H 1.0004 1.2812 1.1477 0.0855 0.5000 Uiso .
H1502 H 1.0253 1.3263 1.0490 0.0855 0.5000 Uiso .
H1503 H 0.9380 1.3144 1.0734 0.0855 0.5000 Uiso .
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 0.0181 0.0091 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'
Cu -1.9646 0.5888 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'
N 0.0311 0.0180 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 0.0492 0.0322 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 4_757 Cu1 O20 4_757 4.995(10) yes
O2 4_757 Cu1 O1 3_775 145.98(13) yes
O20 4_757 Cu1 O1 3_775 143.79(13) yes
O2 4_757 Cu1 O1 4_757 75.92(16) yes
O20 4_757 Cu1 O1 4_757 74.68(16) yes
O1 3_775 Cu1 O1 4_757 70.36(15) yes
O2 4_757 Cu1 N1 . 108.44(19) yes
O20 4_757 Cu1 N1 . 109.55(19) yes
O1 3_775 Cu1 N1 . 105.18(19) yes
O1 4_757 Cu1 N1 . 175.4(2) yes
O2 4_757 Cu1 O1 . 97.13(19) yes
O20 4_757 Cu1 O1 . 101.87(19) yes
O1 3_775 Cu1 O1 . 86.49(17) yes
O1 4_757 Cu1 O1 . 88.40(18) yes
N1 . Cu1 O1 . 92.28(19) yes
O2 4_757 Cu1 O3 . 91.59(19) yes
O20 4_757 Cu1 O3 . 86.95(19) yes
O1 3_775 Cu1 O3 . 88.13(17) yes
O1 4_757 Cu1 O3 . 96.96(19) yes
N1 . Cu1 O3 . 81.8(2) yes
O1 . Cu1 O3 . 170.67(18) yes
O220 4_656 Cu2 O22 4_656 5.123(10) yes
O220 4_656 Cu2 O21 3_665 146.52(13) yes
O22 4_656 Cu2 O21 3_665 144.36(13) yes
O220 4_656 Cu2 O21 4_656 77.68(17) yes
O22 4_656 Cu2 O21 4_656 76.99(17) yes
O21 3_665 Cu2 O21 4_656 69.70(15) yes
O220 4_656 Cu2 N21 . 107.88(19) yes
O22 4_656 Cu2 N21 . 108.37(19) yes
O21 3_665 Cu2 N21 . 104.52(19) yes
O21 4_656 Cu2 N21 . 174.1(2) yes
O220 4_656 Cu2 O21 . 99.52(18) yes
O22 4_656 Cu2 O21 . 104.55(18) yes
O21 3_665 Cu2 O21 . 87.85(18) yes
O21 4_656 Cu2 O21 . 89.61(19) yes
N21 . Cu2 O21 . 91.35(19) yes
O220 4_656 Cu2 O23 . 90.77(18) yes
O22 4_656 Cu2 O23 . 85.81(18) yes
O21 3_665 Cu2 O23 . 85.53(16) yes
O21 4_656 Cu2 O23 . 96.21(18) yes
N21 . Cu2 O23 . 81.9(2) yes
O21 . Cu2 O23 . 169.07(19) yes
C2 . C1 C6 . 117.5(6) yes
C2 . C1 O1 . 119.9(6) yes
C6 . C1 O1 . 122.7(6) yes
C1 . C2 C3 . 123.2(6) yes
C1 . C2 O2 . 113.8(5) yes
C3 . C2 O2 . 122.9(6) yes
C1 . C2 O20 . 111.4(5) yes
C3 . C2 O20 . 125.2(6) yes
C2 . C3 C4 . 119.6(7) yes
C2 . C3 H31 . 120.8 no
C4 . C3 H31 . 119.6 no
C3 . C4 C5 . 119.5(6) yes
C3 . C4 H41 . 120.9 no
C5 . C4 H41 . 119.5 no
C4 . C5 C6 . 120.9(6) yes
C4 . C5 H51 . 118.7 no
C6 . C5 H51 . 120.4 no
C5 . C6 C1 . 119.2(6) yes
C5 . C6 C7 . 116.2(5) yes
C1 . C6 C7 . 124.6(6) yes
C6 . C7 N1 . 123.8(5) yes
C6 . C7 H71 . 118.6 no
N1 . C7 H71 . 117.6 no
C9 . C8 N2 . 114.3(6) yes
C90 . C8 N2 . 117.0(6) yes
C9 . C8 O3 . 119.7(6) yes
C90 . C8 O3 . 116.7(6) yes
N2 . C8 O3 . 125.3(5) yes
C8 . C9 C10 . 117.1(7) yes
C8 . C9 C14 . 122.9(7) yes
C10 . C9 C14 . 119.912 yes
C9 . C10 C11 . 119.977 yes
C9 . C10 H101 . 120.1 no
C11 . C10 H101 . 119.9 no
C10 . C11 C12 . 120.112 yes
C10 . C11 H111 . 120.5 no
C12 . C11 H111 . 119.4 no
C11 . C12 C13 . 119.911 yes
C11 . C12 H121 . 120.1 no
C13 . C12 H121 . 120.0 no
C12 . C13 C14 . 119.979 yes
C12 . C13 H131 . 119.4 no
C14 . C13 H131 . 120.6 no
C13 . C14 C9 . 120.110 yes
C13 . C14 O4 . 116.9(8) yes
C9 . C14 O4 . 122.9(8) yes
O2 . C15 H153 . 123.4 no
O2 . C15 H151 . 105.9 no
H153 . C15 H151 . 105.9 no
O2 . C15 H152 . 105.9 no
H153 . C15 H152 . 105.8 no
H151 . C15 H152 . 109.4 no
C22 . C21 C26 . 116.5(6) yes
C22 . C21 O21 . 120.0(5) yes
C26 . C21 O21 . 123.4(6) yes
C21 . C22 C23 . 122.4(6) yes
C21 . C22 O22 . 113.9(6) yes
C23 . C22 O22 . 123.7(6) yes
C21 . C22 O220 . 115.0(6) yes
C23 . C22 O220 . 122.2(6) yes
C22 . C23 C24 . 121.3(7) yes
C22 . C23 H231 . 119.8 no
C24 . C23 H231 . 118.9 no
C23 . C24 C25 . 117.5(7) yes
C23 . C24 H241 . 120.5 no
C25 . C24 H241 . 122.0 no
C24 . C25 C26 . 122.4(6) yes
C24 . C25 H251 . 119.0 no
C26 . C25 H251 . 118.5 no
C21 . C26 C25 . 119.8(6) yes
C21 . C26 C27 . 121.2(6) yes
C25 . C26 C27 . 119.0(5) yes
C26 . C27 N21 . 127.5(5) yes
C26 . C27 H271 . 116.3 no
N21 . C27 H271 . 116.2 no
C29 . C28 N22 . 117.5(9) yes
C290 . C28 N22 . 114.4(9) yes
C29 . C28 O23 . 118.3(9) yes
C290 . C28 O23 . 121.5(9) yes
N22 . C28 O23 . 124.0(6) yes
C28 . C29 C30 . 119.4(12) yes
C28 . C29 C34 . 120.4(12) yes
C30 . C29 C34 . 120.031 yes
C29 . C30 C31 . 119.916 yes
C29 . C30 H301 . 120.2 no
C31 . C30 H301 . 119.8 no
C30 . C31 C32 . 120.053 yes
C30 . C31 H311 . 120.0 no
C32 . C31 H311 . 119.9 no
C31 . C32 C33 . 120.031 yes
C31 . C32 H321 . 120.0 no
C33 . C32 H321 . 120.0 no
C32 . C33 C34 . 119.916 yes
C32 . C33 H331 . 120.2 no
C34 . C33 H331 . 119.9 no
C29 . C34 C33 . 120.053 yes
C29 . C34 O24 . 123.7(10) yes
C33 . C34 O24 . 116.0(10) yes
O22 . C35 H351 . 106.6 no
O22 . C35 H352 . 106.7 no
H351 . C35 H352 . 112.2 no
O22 . C35 H353 . 106.8 no
H351 . C35 H353 . 111.9 no
H352 . C35 H353 . 112.2 no
C8 . C90 C100 . 119.2(7) yes
C8 . C90 C140 . 120.6(7) yes
C100 . C90 C140 . 119.934 yes
C90 . C100 C110 . 119.982 yes
C90 . C100 H1001 . 120.1 no
C110 . C100 H1001 . 119.9 no
C100 . C110 C120 . 120.085 yes
C100 . C110 H1101 . 120.1 no
C120 . C110 H1101 . 119.8 no
C110 . C120 C130 . 119.932 yes
C110 . C120 H1201 . 120.1 no
C130 . C120 H1201 . 120.0 no
C120 . C130 C140 . 119.983 yes
C120 . C130 H1301 . 120.0 no
C140 . C130 H1301 . 120.0 no
C130 . C140 C90 . 120.084 yes
C130 . C140 O40 . 116.7(8) yes
C90 . C140 O40 . 123.2(8) yes
O20 . C150 H1501 . 109.5 no
O20 . C150 H1502 . 109.4 no
H1501 . C150 H1502 . 109.5 no
O20 . C150 H1503 . 109.5 no
H1501 . C150 H1503 . 109.6 no
H1502 . C150 H1503 . 109.4 no
C28 . C290 C300 . 116.6(12) yes
C28 . C290 C340 . 122.9(12) yes
C300 . C290 C340 . 120.054 yes
C290 . C300 C310 . 119.932 yes
C290 . C300 H3001 . 119.9 no
C310 . C300 H3001 . 120.1 no
C300 . C310 C320 . 120.012 yes
C300 . C310 H3101 . 120.2 no
C320 . C310 H3101 . 119.8 no
C310 . C320 C330 . 120.056 yes
C310 . C320 H3201 . 120.2 no
C330 . C320 H3201 . 119.7 no
C320 . C330 C340 . 119.932 yes
C320 . C330 H3301 . 119.8 no
C340 . C330 H3301 . 120.3 no
C290 . C340 C330 . 120.014 yes
C290 . C340 O240 . 122.4(10) yes
C330 . C340 O240 . 117.6(10) yes
O220 . C350 H3501 . 109.3 no
O220 . C350 H3502 . 109.5 no
H3501 . C350 H3502 . 109.6 no
O220 . C350 H3503 . 109.4 no
H3501 . C350 H3503 . 109.3 no
H3502 . C350 H3503 . 109.7 no
C7 . N1 Cu1 . 128.8(4) yes
C7 . N1 N2 . 117.0(5) yes
Cu1 . N1 N2 . 114.2(4) yes
N1 . N2 C8 . 109.1(5) yes
C27 . N21 Cu2 . 127.0(4) yes
C27 . N21 N22 . 119.3(5) yes
Cu2 . N21 N22 . 113.7(4) yes
N21 . N22 C28 . 110.9(5) yes
C1 . O1 Cu1 3_775 102.0(4) yes
C1 . O1 Cu1 . 125.6(4) yes
Cu1 3_775 O1 Cu1 . 90.41(16) yes
C1 . O1 Cu1 2_577 120.1(4) yes
Cu1 3_775 O1 Cu1 2_577 88.28(16) yes
Cu1 . O1 Cu1 2_577 112.9(2) yes
Cu1 2_577 O2 C15 . 130.46(10) yes
Cu1 2_577 O2 C2 . 109.2(4) yes
C15 . O2 C2 . 117.8(3) yes
C8 . O3 Cu1 . 109.4(4) yes
C14 . O4 H4 . 137.3 no
C150 . O20 Cu1 2_577 124.14(10) yes
C150 . O20 C2 . 119.2(3) yes
Cu1 2_577 O20 C2 . 113.9(4) yes
C21 . O21 Cu2 3_665 104.7(4) yes
C21 . O21 Cu2 2_566 118.5(4) yes
Cu2 3_665 O21 Cu2 2_566 86.88(16) yes
C21 . O21 Cu2 . 126.4(4) yes
Cu2 3_665 O21 Cu2 . 88.56(17) yes
Cu2 2_566 O21 Cu2 . 113.8(2) yes
C35 . O22 Cu2 2_566 122.46(11) yes
C35 . O22 C22 . 114.7(3) yes
Cu2 2_566 O22 C22 . 110.5(4) yes
C28 . O23 Cu2 . 109.1(4) yes
C34 . O24 H24 . 134.6 no
C140 . O40 H4 . 130.0 no
Cu2 2_566 O220 C22 . 108.1(4) yes
Cu2 2_566 O220 C350 . 123.52(10) yes
C22 . O220 C350 . 115.8(3) yes
C340 . O240 H24 . 134.5 no
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 O2 4_757 2.298(4) yes
Cu1 O20 4_757 2.245(4) yes
Cu1 O1 3_775 2.686(5) yes
Cu1 O1 4_757 1.966(4) yes
Cu1 N1 . 1.910(5) yes
Cu1 O1 . 1.970(4) yes
Cu1 O3 . 1.948(4) yes
Cu2 O220 4_656 2.275(4) yes
Cu2 O22 4_656 2.248(4) yes
Cu2 O21 3_665 2.755(5) yes
Cu2 O21 4_656 1.981(4) yes
Cu2 N21 . 1.914(5) yes
Cu2 O21 . 1.963(5) yes
Cu2 O23 . 1.953(4) yes
C1 C2 . 1.394(10) yes
C1 C6 . 1.419(9) yes
C1 O1 . 1.342(7) yes
C2 C3 . 1.369(10) yes
C2 O2 . 1.407(8) yes
C2 O20 . 1.366(8) yes
C3 C4 . 1.415(11) yes
C3 H31 . 0.929 no
C4 C5 . 1.362(11) yes
C4 H41 . 0.926 no
C5 C6 . 1.441(9) yes
C5 H51 . 0.926 no
C6 C7 . 1.448(10) yes
C7 N1 . 1.277(9) yes
C7 H71 . 0.936 no
C8 C9 . 1.466(10) yes
C8 C90 . 1.559(10) yes
C8 N2 . 1.316(9) yes
C8 O3 . 1.276(7) yes
C9 C10 . 1.392 yes
C9 C14 . 1.394 yes
C10 C11 . 1.395 yes
C10 H101 . 0.928 no
C11 C12 . 1.394 yes
C11 H111 . 0.930 no
C12 C13 . 1.392 yes
C12 H121 . 0.932 no
C13 C14 . 1.395 yes
C13 H131 . 0.930 no
C14 O4 . 1.268(15) yes
C15 O2 . 1.425 yes
C15 H153 . 0.966 no
C15 H151 . 0.930 no
C15 H152 . 0.931 no
C21 C22 . 1.395(10) yes
C21 C26 . 1.436(8) yes
C21 O21 . 1.347(8) yes
C22 C23 . 1.367(10) yes
C22 O22 . 1.403(7) yes
C22 O220 . 1.429(7) yes
C23 C24 . 1.392(10) yes
C23 H231 . 0.928 no
C24 C25 . 1.386(12) yes
C24 H241 . 0.934 no
C25 C26 . 1.380(10) yes
C25 H251 . 0.932 no
C26 C27 . 1.424(10) yes
C27 N21 . 1.300(9) yes
C27 H271 . 0.917 no
C28 C29 . 1.486(17) yes
C28 C290 . 1.514(16) yes
C28 N22 . 1.321(9) yes
C28 O23 . 1.279(8) yes
C29 C30 . 1.391 yes
C29 C34 . 1.393 yes
C30 C31 . 1.392 yes
C30 H301 . 0.937 no
C31 C32 . 1.393 yes
C31 H311 . 0.933 no
C32 C33 . 1.391 yes
C32 H321 . 0.930 no
C33 C34 . 1.392 yes
C33 H331 . 0.924 no
C34 O24 . 1.396(17) yes
C35 O22 . 1.537 yes
C35 H351 . 1.069 no
C35 H352 . 1.074 no
C35 H353 . 1.077 no
C90 C100 . 1.392 yes
C90 C140 . 1.393 yes
C100 C110 . 1.394 yes
C100 H1001 . 0.931 no
C110 C120 . 1.393 yes
C110 H1101 . 0.928 no
C120 C130 . 1.392 yes
C120 H1201 . 0.931 no
C130 C140 . 1.394 yes
C130 H1301 . 0.928 no
C140 O40 . 1.400(16) yes
C150 O20 . 1.473 yes
C150 H1501 . 0.929 no
C150 H1502 . 0.931 no
C150 H1503 . 0.930 no
C290 C300 . 1.392 yes
C290 C340 . 1.393 yes
C300 C310 . 1.391 yes
C300 H3001 . 0.931 no
C310 C320 . 1.393 yes
C310 H3101 . 0.927 no
C320 C330 . 1.392 yes
C320 H3201 . 0.930 no
C330 C340 . 1.391 yes
C330 H3301 . 0.929 no
C340 O240 . 1.327(17) yes
C350 O220 . 1.398 yes
C350 H3501 . 0.968 no
C350 H3502 . 0.972 no
C350 H3503 . 0.974 no
N1 N2 . 1.395(8) yes
N21 N22 . 1.370(8) yes
O4 H4 . 0.825 no
O24 H24 . 0.835 no
O40 H4 . 0.828 no
O240 H24 . 0.822 no
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 H51 O4 2_576 158.2(4) 0.926 2.515 3.392(16) yes
C7 H71 O40 2_576 154.5(3) 0.936 2.511 3.380(16) yes
C27 H271 O24 2_567 161.0(4) 0.917 2.374 3.255(16) yes
C27 H271 O240 2_567 168.1(3) 0.917 2.373 3.276(16) yes
C350 H3503 C13 2_566 140.8(4) 0.974 2.283 3.099(16) yes
C15 H151 C31 4_767 154.0(4) 0.930 2.526 3.386(16) yes
C15 H151 C32 4_767 123.9(5) 0.930 2.400 3.018(16) yes
