#------------------------------------------------------------------------------
#$Date: 2021-04-23 11:46:35 +0300 (Fri, 23 Apr 2021) $
#$Revision: 264461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562030.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_1562030
loop_
_publ_author_name
'Mizzi, Jessica E.'
'Staples, Richard J.'
'LaDuca, Robert L.'
_publ_section_title
;
 Temperature-dependent polymorphism and magnetic properties of
 three-dimensional copper pyromellitate coordination polymers containing
 4,4′-dipyridylamine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              222
_journal_page_last               230
_journal_paper_doi               10.1016/j.jssc.2014.12.021
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C60 H42 Cu3 N12 O16, 3(H2 O)'
_chemical_formula_sum            'C60 H48 Cu3 N12 O19'
_chemical_formula_weight         1431.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                94.475(2)
_cell_angle_beta                 96.731(2)
_cell_angle_gamma                106.684(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3201(13)
_cell_length_b                   10.8466(14)
_cell_length_c                   12.7508(17)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.891
_cell_measurement_theta_min      2.402
_cell_volume                     1348.4(3)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20011
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.984
_diffrn_reflns_theta_min         1.619
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.9314.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             731
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0409P)²+2.3137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3111
_reflns_number_total             4228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-225-222.cif
_cod_data_source_block           p1
_cod_database_code               1562030
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C27)
3. Others
 Fixed Sof: O2W(0.5) H2WA(0.5) H2WB(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5), N2(H2), C12(H12), C1(H1), C11(H11), C26(H26), C6(H6A),
 C17(H17), C10(H10), C20(H20), C7(H7), C5(H5A), C16(H16), C19(H19), C23(H23),
 C4(H4), C9(H9), C14(H14), C2(H2A), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.0169(2) Uani 1 2 d S T P . .
Cu2 Cu 0.09263(5) 0.78273(5) 0.82891(5) 0.01299(17) Uani 1 1 d . . . . .
O4 O 0.3449(4) 0.4545(4) 0.6578(3) 0.0419(11) Uani 1 1 d . . . . .
O1W O 0.2843(4) 1.1920(3) 0.4636(3) 0.0403(10) Uani 1 1 d . . . . .
H1WA H 0.3163 1.2753 0.4817 0.060 Uiso 1 1 d G . . . .
H1WB H 0.2041 1.1737 0.4255 0.060 Uiso 1 1 d G . . . .
O6 O -0.2190(3) 0.0081(3) 0.8473(2) 0.0189(8) Uani 1 1 d . . . . .
O3 O 0.1724(3) 0.4123(3) 0.5250(3) 0.0280(9) Uani 1 1 d . . . . .
O5 O -0.1582(3) 0.1790(3) 0.9722(3) 0.0178(7) Uani 1 1 d . . . . .
O1 O 0.0427(3) 0.5767(3) 0.6674(2) 0.0175(8) Uani 1 1 d . . . . .
O8 O -0.0274(3) -0.0841(3) 0.6628(3) 0.0207(8) Uani 1 1 d . . . . .
O7 O 0.0537(3) -0.0509(3) 0.8365(2) 0.0155(7) Uani 1 1 d . . . . .
O2 O 0.1275(3) 0.6114(3) 0.8388(2) 0.0136(7) Uani 1 1 d . . . . .
N6 N -0.6435(4) 0.1316(3) 1.0306(3) 0.0178(9) Uani 1 1 d . . . . .
H6 H -0.6779 0.0726 1.0716 0.021 Uiso 1 1 calc R . . . .
N4 N -0.0993(4) 0.6840(3) 0.8453(3) 0.0125(9) Uani 1 1 d . . . . .
N1 N 0.1410(4) 0.6570(3) 0.4737(3) 0.0141(9) Uani 1 1 d . . . . .
N5 N -0.4846(4) 0.4164(4) 0.8406(3) 0.0186(9) Uani 1 1 d . . . . .
H5 H -0.5456 0.4231 0.7888 0.022 Uiso 1 1 calc R . . . .
N3 N 0.7281(4) 1.1406(3) 0.2271(3) 0.0129(9) Uani 1 1 d . . . . .
N2 N 0.3938(4) 1.0002(3) 0.3901(3) 0.0158(9) Uani 1 1 d . . . . .
H2 H 0.3688 1.0661 0.4160 0.019 Uiso 1 1 calc R . . . .
C21 C 0.0629(4) 0.3950(4) 0.7543(4) 0.0125(7) Uani 1 1 d . . . . .
C12 C -0.3334(5) 0.5894(4) 0.7705(4) 0.0201(11) Uani 1 1 d . . . . .
H12 H -0.4060 0.5876 0.7167 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2405(5) 0.6527(5) 0.4172(4) 0.0215(12) Uani 1 1 d . . . . .
H1 H 0.2498 0.5702 0.3958 0.026 Uiso 1 1 calc R . . . .
C27 C 0.0790(4) 0.5370(4) 0.7518(4) 0.0125(7) Uani 1 1 d . . . . .
C11 C -0.2073(5) 0.6778(5) 0.7739(4) 0.0211(12) Uani 1 1 d . . . . .
H11 H -0.1961 0.7379 0.7228 0.025 Uiso 1 1 calc R . . . .
C30 C 0.0099(4) -0.0158(4) 0.7494(4) 0.0134(10) Uani 1 1 d . . . . .
C13 C -0.3550(4) 0.5019(4) 0.8462(4) 0.0137(10) Uani 1 1 d . . . . .
C26 C -0.0220(4) 0.3237(4) 0.8189(4) 0.0132(10) Uani 1 1 d . . . . .
H26 H -0.0663 0.3669 0.8640 0.016 Uiso 1 1 calc R . . . .
C6 C 0.6584(5) 1.2155(4) 0.2703(4) 0.0167(11) Uani 1 1 d . . . . .
H6A H 0.6880 1.3058 0.2646 0.020 Uiso 1 1 calc R . . . .
C17 C -0.6696(4) 0.2879(4) 0.9177(4) 0.0146(11) Uani 1 1 d . . . . .
H17 H -0.7278 0.3306 0.8829 0.018 Uiso 1 1 calc R . . . .
C18 C -0.5314(5) 0.3217(4) 0.9056(4) 0.0154(11) Uani 1 1 d . . . . .
C10 C 0.6788(5) 1.0137(4) 0.2365(4) 0.0176(11) Uani 1 1 d . . . . .
H10 H 0.7236 0.9576 0.2061 0.021 Uiso 1 1 calc R . . . .
C20 C -0.5113(5) 0.1614(4) 1.0179(4) 0.0172(11) Uani 1 1 d . . . . .
H20 H -0.4561 0.1165 1.0537 0.021 Uiso 1 1 calc R . . . .
C7 C 0.5485(5) 1.1692(4) 0.3213(4) 0.0165(11) Uani 1 1 d . . . . .
H7 H 0.5039 1.2270 0.3494 0.020 Uiso 1 1 calc R . . . .
C5 C 0.1302(4) 0.7732(4) 0.5037(4) 0.0155(11) Uani 1 1 d . . . . .
H5A H 0.0613 0.7785 0.5457 0.019 Uiso 1 1 calc R . . . .
C22 C 0.1276(4) 0.3313(4) 0.6883(4) 0.0121(10) Uani 1 1 d . . . . .
C16 C -0.7212(5) 0.1931(4) 0.9799(3) 0.0139(10) Uani 1 1 d . . . . .
H16 H -0.8155 0.1708 0.9868 0.017 Uiso 1 1 calc R . . . .
C19 C -0.4522(5) 0.2529(4) 0.9562(4) 0.0160(11) Uani 1 1 d . . . . .
H19 H -0.3587 0.2694 0.9479 0.019 Uiso 1 1 calc R . . . .
C23 C 0.1052(4) 0.1987(4) 0.6881(3) 0.0122(10) Uani 1 1 d . . . . .
H23 H 0.1492 0.1559 0.6424 0.015 Uiso 1 1 calc R . . . .
C8 C 0.5006(4) 1.0362(4) 0.3326(4) 0.0138(10) Uani 1 1 d . . . . .
C4 C 0.2133(4) 0.8858(4) 0.4772(4) 0.0146(10) Uani 1 1 d . . . . .
H4 H 0.2008 0.9665 0.5001 0.017 Uiso 1 1 calc R . . . .
C28 C 0.2228(5) 0.4055(4) 0.6179(4) 0.0177(11) Uani 1 1 d . . . . .
C25 C -0.0444(4) 0.1910(4) 0.8198(3) 0.0109(10) Uani 1 1 d . . . . .
C29 C -0.1466(4) 0.1230(4) 0.8881(4) 0.0128(10) Uani 1 1 d . . . . .
C24 C 0.0203(4) 0.1269(4) 0.7527(3) 0.0111(10) Uani 1 1 d . . . . .
C9 C 0.5688(5) 0.9582(4) 0.2865(4) 0.0162(11) Uani 1 1 d . . . . .
H9 H 0.5400 0.8673 0.2894 0.019 Uiso 1 1 calc R . . . .
C14 C -0.2442(4) 0.5117(4) 0.9241(4) 0.0140(10) Uani 1 1 d . . . . .
H14 H -0.2538 0.4570 0.9792 0.017 Uiso 1 1 calc R . . . .
C3 C 0.3172(4) 0.8819(4) 0.4159(4) 0.0130(10) Uani 1 1 d . . . . .
C2 C 0.3309(5) 0.7606(4) 0.3878(4) 0.0219(12) Uani 1 1 d . . . . .
H2A H 0.4016 0.7519 0.3490 0.026 Uiso 1 1 calc R . . . .
C15 C -0.1215(5) 0.6014(4) 0.9196(4) 0.0151(11) Uani 1 1 d . . . . .
H15 H -0.0468 0.6059 0.9725 0.018 Uiso 1 1 calc R . . . .
O2W O 0.4818(9) 0.4313(7) 0.4901(8) 0.051(2) Uani 0.5 1 d . . . . .
H2WA H 0.5480 0.4857 0.4660 0.077 Uiso 0.5 1 d G . . . .
H2WB H 0.4644 0.4680 0.5478 0.077 Uiso 0.5 1 d G . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cu1 O3 180.0 . 2_566
O1 Cu1 O3 90.54(12) 2_566 .
O1 Cu1 O3 89.46(12) 2_566 2_566
O1 Cu1 O3 90.54(12) . 2_566
O1 Cu1 O3 89.46(12) . .
O1 Cu1 O1 180.00(6) 2_566 .
N1 Cu1 O3 85.64(14) . .
N1 Cu1 O3 94.36(14) . 2_566
N1 Cu1 O3 94.36(14) 2_566 .
N1 Cu1 O3 85.64(14) 2_566 2_566
N1 Cu1 O1 92.25(13) 2_566 .
N1 Cu1 O1 92.25(13) . 2_566
N1 Cu1 O1 87.75(13) . .
N1 Cu1 O1 87.75(13) 2_566 2_566
N1 Cu1 N1 180.0 . 2_566
O7 Cu2 O5 88.01(12) 1_565 2_567
O7 Cu2 O2 173.21(13) 1_565 .
O7 Cu2 N4 92.98(13) 1_565 .
O7 Cu2 N3 91.93(13) 1_565 2_676
O2 Cu2 O5 85.92(11) . 2_567
O2 Cu2 N4 84.01(13) . .
O2 Cu2 N3 92.50(13) . 2_676
N4 Cu2 O5 90.38(13) . 2_567
N4 Cu2 N3 165.06(15) . 2_676
N3 Cu2 O5 103.90(13) 2_676 2_567
H1WA O1W H1WB 109.5 . .
C28 O3 Cu1 119.3(3) . .
C29 O5 Cu2 146.8(3) . 2_567
C27 O1 Cu1 135.1(3) . .
C30 O7 Cu2 117.3(3) . 1_545
C27 O2 Cu2 110.5(3) . .
C20 N6 H6 120.8 . .
C16 N6 H6 120.8 . .
C16 N6 C20 118.4(4) . .
C11 N4 Cu2 122.7(3) . .
C11 N4 C15 116.3(4) . .
C15 N4 Cu2 119.9(3) . .
C1 N1 Cu1 123.0(3) . .
C5 N1 Cu1 119.6(3) . .
C5 N1 C1 117.1(4) . .
C13 N5 H5 115.6 . .
C13 N5 C18 128.7(4) . .
C18 N5 H5 115.6 . .
C6 N3 Cu2 122.4(3) . 2_676
C10 N3 Cu2 122.6(3) . 2_676
C10 N3 C6 114.5(4) . .
C8 N2 H2 113.3 . .
C8 N2 C3 133.5(4) . .
C3 N2 H2 113.3 . .
C26 C21 C27 120.5(4) . .
C26 C21 C22 118.7(4) . .
C22 C21 C27 120.7(4) . .
C11 C12 H12 120.0 . .
C11 C12 C13 120.0(5) . .
C13 C12 H12 120.0 . .
N1 C1 H1 117.9 . .
N1 C1 C2 124.1(4) . .
C2 C1 H1 117.9 . .
O1 C27 O2 123.0(4) . .
O1 C27 C21 119.7(4) . .
O2 C27 C21 117.3(4) . .
N4 C11 C12 123.4(4) . .
N4 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
O8 C30 O7 125.9(4) . .
O8 C30 C24 118.3(4) . .
O7 C30 C24 115.5(4) . .
N5 C13 C12 117.8(4) . .
N5 C13 C14 125.4(4) . .
C14 C13 C12 116.8(4) . .
C21 C26 H26 118.9 . .
C21 C26 C25 122.3(4) . .
C25 C26 H26 118.9 . .
N3 C6 H6A 118.0 . .
N3 C6 C7 124.1(4) . .
C7 C6 H6A 118.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(4) . .
N5 C18 C17 117.9(4) . .
N5 C18 C19 124.8(4) . .
C19 C18 C17 117.2(4) . .
N3 C10 H10 117.2 . .
N3 C10 C9 125.5(4) . .
C9 C10 H10 117.2 . .
N6 C20 H20 118.4 . .
N6 C20 C19 123.3(4) . .
C19 C20 H20 118.4 . .
C6 C7 H7 119.8 . .
C6 C7 C8 120.4(4) . .
C8 C7 H7 119.8 . .
N1 C5 H5A 118.4 . .
N1 C5 C4 123.2(4) . .
C4 C5 H5A 118.4 . .
C21 C22 C28 120.5(4) . .
C23 C22 C21 119.6(4) . .
C23 C22 C28 119.9(4) . .
N6 C16 C17 122.1(4) . .
N6 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C19 H19 120.6 . .
C20 C19 C18 118.9(4) . .
C20 C19 H19 120.6 . .
C22 C23 H23 119.0 . .
C22 C23 C24 122.0(4) . .
C24 C23 H23 119.0 . .
N2 C8 C7 116.0(4) . .
N2 C8 C9 127.9(4) . .
C9 C8 C7 116.0(4) . .
C5 C4 H4 120.0 . .
C5 C4 C3 120.0(4) . .
C3 C4 H4 120.0 . .
O4 C28 O3 125.8(4) . .
O4 C28 C22 116.8(4) . .
O3 C28 C22 117.4(4) . .
C26 C25 C29 117.0(4) . .
C26 C25 C24 119.0(4) . .
C24 C25 C29 123.8(4) . .
O6 C29 C25 113.9(4) . .
O5 C29 O6 125.8(4) . .
O5 C29 C25 120.3(4) . .
C23 C24 C30 117.0(4) . .
C23 C24 C25 118.6(4) . .
C25 C24 C30 124.4(4) . .
C10 C9 C8 119.3(4) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C13 C14 H14 120.6 . .
C15 C14 C13 118.8(4) . .
C15 C14 H14 120.6 . .
N2 C3 C4 116.0(4) . .
N2 C3 C2 127.5(4) . .
C2 C3 C4 116.5(4) . .
C1 C2 C3 119.0(4) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
N4 C15 C14 124.5(4) . .
N4 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
H2WA O2W H2WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 2.248(4) 2_566
Cu1 O3 2.248(4) .
Cu1 O1 2.176(3) .
Cu1 O1 2.176(3) 2_566
Cu1 N1 1.978(4) .
Cu1 N1 1.978(4) 2_566
Cu2 O5 2.516(3) 2_567
Cu2 O7 1.956(3) 1_565
Cu2 O2 2.002(3) .
Cu2 N4 2.007(4) .
Cu2 N3 2.035(4) 2_676
O4 C28 1.246(6) .
O1W H1WA 0.8700 .
O1W H1WB 0.8698 .
O6 C29 1.287(5) .
O3 C28 1.254(6) .
O5 Cu2 2.516(3) 2_567
O5 C29 1.227(5) .
O1 C27 1.247(5) .
O8 C30 1.236(5) .
O7 Cu2 1.956(3) 1_545
O7 C30 1.276(5) .
O2 C27 1.277(5) .
N6 H6 0.8800 .
N6 C20 1.341(6) .
N6 C16 1.327(6) .
N4 C11 1.336(6) .
N4 C15 1.348(5) .
N1 C1 1.330(6) .
N1 C5 1.328(6) .
N5 H5 0.8800 .
N5 C13 1.381(5) .
N5 C18 1.384(5) .
N3 Cu2 2.035(3) 2_676
N3 C6 1.356(6) .
N3 C10 1.344(5) .
N2 H2 0.8800 .
N2 C8 1.376(5) .
N2 C3 1.387(5) .
C21 C27 1.504(6) .
C21 C26 1.387(6) .
C21 C22 1.392(6) .
C12 H12 0.9500 .
C12 C11 1.370(6) .
C12 C13 1.399(6) .
C1 H1 0.9500 .
C1 C2 1.380(6) .
C11 H11 0.9500 .
C30 C24 1.517(6) .
C13 C14 1.398(6) .
C26 H26 0.9500 .
C26 C25 1.391(6) .
C6 H6A 0.9500 .
C6 C7 1.364(6) .
C17 H17 0.9500 .
C17 C18 1.397(6) .
C17 C16 1.371(6) .
C18 C19 1.395(6) .
C10 H10 0.9500 .
C10 C9 1.376(6) .
C20 H20 0.9500 .
C20 C19 1.366(6) .
C7 H7 0.9500 .
C7 C8 1.409(6) .
C5 H5A 0.9500 .
C5 C4 1.368(6) .
C22 C23 1.389(6) .
C22 C28 1.511(6) .
C16 H16 0.9500 .
C19 H19 0.9500 .
C23 H23 0.9500 .
C23 C24 1.390(6) .
C8 C9 1.385(6) .
C4 H4 0.9500 .
C4 C3 1.407(6) .
C25 C29 1.511(6) .
C25 C24 1.404(6) .
C9 H9 0.9500 .
C14 H14 0.9500 .
C14 C15 1.368(6) .
C3 C2 1.388(6) .
C2 H2A 0.9500 .
C15 H15 0.9500 .
O2W H2WA 0.8698 .
O2W H2WB 0.8703 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3 0.87 2.46 3.027(5) 123.3 1_565
O1W H1WA O2W 0.87 2.02 2.770(8) 144.5 1_565
O1W H1WB O8 0.87 1.97 2.814(5) 164.3 2_566
N6 H6 O6 0.88 1.68 2.526(5) 159.8 2_457
N5 H5 O4 0.88 2.01 2.882(5) 169.5 1_455
N2 H2 O1W 0.88 1.92 2.789(5) 170.5 .
N2 H2 H1WA 0.88 2.58 3.46(3) 173.6 .
C1 H1 O3 0.95 2.50 2.986(6) 111.8 .
C10 H10 O7 0.95 2.38 2.944(5) 118.1 2_666
O2W H2WA O4 0.87 2.07 2.859(9) 150.3 2_666
O2W H2WB O4 0.87 1.96 2.730(10) 146.8 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 O3 C28 O4 -121.7(5) . . . .
Cu1 O3 C28 C22 58.3(5) . . . .
Cu1 O1 C27 O2 163.6(3) . . . .
Cu1 O1 C27 C21 -18.0(6) . . . .
Cu1 N1 C1 C2 172.6(4) . . . .
Cu1 N1 C5 C4 -171.7(3) . . . .
Cu2 O5 C29 O6 86.0(6) 2_567 . . .
Cu2 O5 C29 C25 -96.8(6) 2_567 . . .
Cu2 O7 C30 O8 10.1(6) 1_545 . . .
Cu2 O7 C30 C24 -162.8(3) 1_545 . . .
Cu2 O2 C27 O1 14.2(5) . . . .
Cu2 O2 C27 C21 -164.3(3) . . . .
Cu2 N4 C11 C12 164.9(4) . . . .
Cu2 N4 C15 C14 -166.7(3) . . . .
Cu2 N3 C6 C7 -170.8(4) 2_676 . . .
Cu2 N3 C10 C9 170.8(4) 2_676 . . .
O8 C30 C24 C23 -57.0(6) . . . .
O8 C30 C24 C25 126.1(5) . . . .
O7 C30 C24 C23 116.5(4) . . . .
O7 C30 C24 C25 -60.3(6) . . . .
N6 C20 C19 C18 1.7(7) . . . .
N1 C1 C2 C3 -1.6(8) . . . .
N1 C5 C4 C3 -0.6(7) . . . .
N5 C13 C14 C15 -179.9(4) . . . .
N5 C18 C19 C20 -179.7(4) . . . .
N3 C6 C7 C8 0.4(7) . . . .
N3 C10 C9 C8 -0.3(7) . . . .
N2 C8 C9 C10 -176.5(5) . . . .
N2 C3 C2 C1 -177.1(5) . . . .
C21 C26 C25 C29 -175.9(4) . . . .
C21 C26 C25 C24 -0.4(7) . . . .
C21 C22 C23 C24 -0.4(7) . . . .
C21 C22 C28 O4 87.6(6) . . . .
C21 C22 C28 O3 -92.4(5) . . . .
C12 C13 C14 C15 -2.4(6) . . . .
C1 N1 C5 C4 1.7(7) . . . .
C27 C21 C26 C25 177.0(4) . . . .
C27 C21 C22 C23 -176.6(4) . . . .
C27 C21 C22 C28 4.1(7) . . . .
C11 N4 C15 C14 1.8(6) . . . .
C11 C12 C13 N5 178.8(4) . . . .
C11 C12 C13 C14 1.1(7) . . . .
C13 N5 C18 C17 151.7(4) . . . .
C13 N5 C18 C19 -31.4(7) . . . .
C13 C12 C11 N4 1.9(7) . . . .
C13 C14 C15 N4 1.0(7) . . . .
C26 C21 C27 O1 -117.5(5) . . . .
C26 C21 C27 O2 61.0(6) . . . .
C26 C21 C22 C23 0.4(7) . . . .
C26 C21 C22 C28 -179.0(4) . . . .
C26 C25 C29 O6 143.3(4) . . . .
C26 C25 C29 O5 -34.2(6) . . . .
C26 C25 C24 C30 177.1(4) . . . .
C26 C25 C24 C23 0.3(6) . . . .
C6 N3 C10 C9 -1.2(7) . . . .
C6 C7 C8 N2 176.7(4) . . . .
C6 C7 C8 C9 -1.9(7) . . . .
C17 C18 C19 C20 -2.8(7) . . . .
C18 N5 C13 C12 -179.9(4) . . . .
C18 N5 C13 C14 -2.5(7) . . . .
C18 C17 C16 N6 0.5(7) . . . .
C10 N3 C6 C7 1.1(7) . . . .
C20 N6 C16 C17 -1.8(7) . . . .
C7 C8 C9 C10 1.8(7) . . . .
C5 N1 C1 C2 -0.6(7) . . . .
C5 C4 C3 N2 178.2(4) . . . .
C5 C4 C3 C2 -1.6(7) . . . .
C22 C21 C27 O1 59.4(6) . . . .
C22 C21 C27 O2 -122.1(5) . . . .
C22 C21 C26 C25 0.0(7) . . . .
C22 C23 C24 C30 -176.9(4) . . . .
C22 C23 C24 C25 0.1(7) . . . .
C16 N6 C20 C19 0.7(7) . . . .
C16 C17 C18 N5 178.9(4) . . . .
C16 C17 C18 C19 1.8(7) . . . .
C23 C22 C28 O4 -91.7(6) . . . .
C23 C22 C28 O3 88.3(5) . . . .
C8 N2 C3 C4 -179.5(5) . . . .
C8 N2 C3 C2 0.2(8) . . . .
C4 C3 C2 C1 2.6(7) . . . .
C28 C22 C23 C24 178.9(4) . . . .
C29 C25 C24 C30 -7.7(7) . . . .
C29 C25 C24 C23 175.5(4) . . . .
C24 C25 C29 O6 -32.0(6) . . . .
C24 C25 C29 O5 150.5(4) . . . .
C3 N2 C8 C7 177.8(5) . . . .
C3 N2 C8 C9 -3.8(8) . . . .
C15 N4 C11 C12 -3.3(7) . . . .
