#------------------------------------------------------------------------------
#$Date: 2021-09-29 11:17:01 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269368 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564755.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_1564755
loop_
_publ_author_name
'Li, Kan'
'Li, Jing-jing'
'Zhao, Ni'
'Di, Bin'
'Ma, Ying'
'Xu, Li-li'
_publ_section_title
;
 Synthesis, crystal structures and properties of five novel coordination
 polymers and application in removing heavy metals from water
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119598
_journal_paper_doi               10.1016/j.ica.2020.119598
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C36 H32 Cu2 N4 O9, 1(H2 O)'
_chemical_formula_sum            'C36 H34 Cu2 N4 O10'
_chemical_formula_weight         809.767
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2019-01-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.248(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.6022(10)
_cell_length_b                   10.8915(3)
_cell_length_c                   20.6144(5)
_cell_measurement_reflns_used    12264
_cell_measurement_temperature    298.33(10)
_cell_measurement_theta_max      31.0680
_cell_measurement_theta_min      1.9670
_cell_volume                     7344.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00 -22.00   0.50    3.00    --   -3.93 -57.00-120.00   96
  2  ω     -2.00  39.00   0.50    3.00    --    6.20 -99.00-120.00   82
  3  ω      7.00  35.00   0.50    3.00    --    6.20 -99.00  90.00   56
  4  ω    -74.00  10.00   0.50    3.00    --   -3.93 -57.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076006000
_diffrn_orient_matrix_UB_12      -0.0004897000
_diffrn_orient_matrix_UB_13      0.0198369000
_diffrn_orient_matrix_UB_21      -0.0040658000
_diffrn_orient_matrix_UB_22      -0.0646610000
_diffrn_orient_matrix_UB_23      -0.0011796000
_diffrn_orient_matrix_UB_31      0.0340022000
_diffrn_orient_matrix_UB_32      -0.0078441000
_diffrn_orient_matrix_UB_33      0.0086829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25338
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.938
_diffrn_reflns_theta_min         1.971
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0621P)²+8.1805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             9268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119598.cif
_cod_data_source_block           CP5
_cod_database_code               1564755
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O10(0.5) H10A(0.5) H10B(0.5) O11(0.25) H11A(0.25) H11B(0.25)
 Fixed U11: O11(0.198478)
 Fixed U12: O11(0.013369)
 Fixed U13: O11(-0.012542)
 Fixed U22: O11(0.08286)
 Fixed U23: O11(0.03622)
 Fixed U33: O11(0.0995)
3.a Riding coordinates:
 O5(H5A,H5B), O10(H10A,H10B), O11(H11A,H11B)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30),
  C31(H31), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.697
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 -0.35954(2) 0.37602(3) 0.23167(2) 0.02510(8) Uani 1 1 d . . . . .
Cu2 Cu -0.13174(2) 0.27006(3) 0.39412(2) 0.02592(8) Uani 1 1 d . . . . .
O1 O -0.17370(5) 0.29636(16) 0.42763(8) 0.0319(3) Uani 1 1 d . . . . .
O2 O -0.21013(6) 0.13257(18) 0.37266(9) 0.0430(4) Uani 1 1 d . . . . .
O3 O -0.26610(5) 0.37653(18) 0.32708(8) 0.0410(4) Uani 1 1 d . . . . .
O4 O -0.32498(4) 0.29376(15) 0.31962(7) 0.0290(3) Uani 1 1 d . . . . .
O5 O -0.31595(5) 0.54008(17) 0.23183(9) 0.0386(4) Uani 1 1 d . . . . .
H5A H -0.327818 0.610171 0.231017 0.058 Uiso 1 1 d R . . . .
H5B H -0.312048 0.540231 0.192797 0.058 Uiso 1 1 d R . . . .
O6 O -0.40409(4) 0.43401(16) 0.14670(7) 0.0326(4) Uani 1 1 d . . . . .
O7 O -0.45007(7) 0.3097(3) 0.15789(12) 0.0786(9) Uani 1 1 d . . . . .
O8 O -0.58246(5) 0.30118(16) -0.11804(8) 0.0321(3) Uani 1 1 d . . . . .
O9 O -0.60179(5) 0.37140(17) -0.03700(8) 0.0351(4) Uani 1 1 d . . . . .
N1 N -0.15777(6) 0.34052(18) 0.29755(9) 0.0303(4) Uani 1 1 d . . . . .
N2 N -0.16254(6) 0.21892(18) -0.17058(9) 0.0292(4) Uani 1 1 d . . . . .
N3 N -0.38425(6) 0.46894(19) 0.28958(9) 0.0321(4) Uani 1 1 d . . . . .
N4 N -0.40654(7) 1.0817(2) 0.53774(11) 0.0415(5) Uani 1 1 d . . . . .
C1 C -0.15823(8) 0.1721(3) -0.10805(12) 0.0402(6) Uani 1 1 d . . . . .
H1 H -0.144682 0.097588 -0.093900 0.048 Uiso 1 1 calc R . . . .
C2 C -0.17322(9) 0.2307(3) -0.06372(13) 0.0449(7) Uani 1 1 d . . . . .
H2 H -0.169439 0.195653 -0.020437 0.054 Uiso 1 1 calc R . . . .
C3 C -0.19387(8) 0.3414(2) -0.08350(12) 0.0379(5) Uani 1 1 d . . . . .
C4 C -0.19875(9) 0.3874(2) -0.14882(13) 0.0398(6) Uani 1 1 d . . . . .
H4 H -0.212793 0.460680 -0.164757 0.048 Uiso 1 1 calc R . . . .
C5 C -0.18292(8) 0.3253(2) -0.19019(12) 0.0360(5) Uani 1 1 d . . . . .
H5 H -0.186477 0.358407 -0.233814 0.043 Uiso 1 1 calc R . . . .
C6 C -0.21115(11) 0.4111(3) -0.03853(14) 0.0570(9) Uani 1 1 d . . . . .
H6A H -0.205872 0.497790 -0.041565 0.068 Uiso 1 1 calc R . . . .
H6B H -0.240571 0.399911 -0.058273 0.068 Uiso 1 1 calc R . . . .
C7 C -0.19484(11) 0.3755(3) 0.03799(14) 0.0530(8) Uani 1 1 d . . . . .
H7A H -0.165199 0.374987 0.056644 0.064 Uiso 1 1 calc R . . . .
H7B H -0.203875 0.292959 0.042129 0.064 Uiso 1 1 calc R . . . .
C8 C -0.20886(12) 0.4629(3) 0.08209(14) 0.0608(9) Uani 1 1 d . . . . .
H8A H -0.200040 0.545745 0.077911 0.073 Uiso 1 1 calc R . . . .
H8B H -0.238481 0.462735 0.064157 0.073 Uiso 1 1 calc R . . . .
C9 C -0.19153(9) 0.4253(3) 0.15861(12) 0.0426(6) Uani 1 1 d . . . . .
C10 C -0.14985(10) 0.4293(3) 0.19839(14) 0.0489(7) Uani 1 1 d . . . . .
H10 H -0.132427 0.461784 0.179018 0.059 Uiso 1 1 calc R . . . .
C11 C -0.13416(8) 0.3855(3) 0.26629(13) 0.0410(6) Uani 1 1 d . . . . .
H11 H -0.105992 0.387228 0.291595 0.049 Uiso 1 1 calc R . . . .
C12 C -0.19820(7) 0.3400(2) 0.26019(12) 0.0343(5) Uani 1 1 d . . . . .
H12 H -0.215131 0.310724 0.281419 0.041 Uiso 1 1 calc R . . . .
C13 C -0.21579(8) 0.3813(3) 0.19134(12) 0.0416(6) Uani 1 1 d . . . . .
H13 H -0.244039 0.379341 0.167114 0.050 Uiso 1 1 calc R . . . .
C14 C -0.20264(6) 0.2189(2) 0.41411(10) 0.0240(4) Uani 1 1 d . . . . .
C15 C -0.22777(6) 0.23775(19) 0.45757(9) 0.0201(4) Uani 1 1 d . . . . .
C16 C -0.26791(6) 0.28011(18) 0.42831(9) 0.0200(4) Uani 1 1 d . . . . .
C17 C -0.28984(6) 0.2913(2) 0.47086(10) 0.0224(4) Uani 1 1 d . . . . .
H17 H -0.316752 0.318792 0.451171 0.027 Uiso 1 1 calc R . . . .
C18 C -0.28728(6) 0.3201(2) 0.35183(10) 0.0233(4) Uani 1 1 d . . . . .
C19 C -0.39708(10) 0.4157(3) 0.33472(16) 0.0535(8) Uani 1 1 d . . . . .
H19 H -0.393213 0.331563 0.341928 0.064 Uiso 1 1 calc R . . . .
C20 C -0.41584(11) 0.4783(3) 0.37151(18) 0.0613(9) Uani 1 1 d . . . . .
H20 H -0.424599 0.436073 0.402208 0.074 Uiso 1 1 calc R . . . .
C21 C -0.42172(9) 0.6027(3) 0.36324(14) 0.0455(6) Uani 1 1 d . . . . .
C22 C -0.40740(14) 0.6576(3) 0.3170(2) 0.0757(12) Uani 1 1 d . . . . .
H22 H -0.410218 0.741961 0.309629 0.091 Uiso 1 1 calc R . . . .
C23 C -0.38908(12) 0.5891(3) 0.28175(19) 0.0631(9) Uani 1 1 d . . . . .
H23 H -0.379684 0.628885 0.251121 0.076 Uiso 1 1 calc R . . . .
C24 C -0.44181(11) 0.6768(3) 0.40271(17) 0.0575(8) Uani 1 1 d . . . . .
H24A H -0.421555 0.729881 0.436399 0.069 Uiso 1 1 calc R . . . .
H24B H -0.451960 0.621441 0.428929 0.069 Uiso 1 1 calc R . . . .
C25 C -0.47726(10) 0.7554(3) 0.35327(18) 0.0590(8) Uani 1 1 d . . . . .
H25A H -0.498334 0.701882 0.321714 0.071 Uiso 1 1 calc R . . . .
H25B H -0.467488 0.806582 0.324679 0.071 Uiso 1 1 calc R . . . .
C26 C -0.49599(9) 0.8378(3) 0.39319(19) 0.0618(9) Uani 1 1 d . . . . .
H26A H -0.518011 0.885662 0.359394 0.074 Uiso 1 1 calc R . . . .
H26B H -0.507557 0.786519 0.419132 0.074 Uiso 1 1 calc R . . . .
C27 C -0.42060(13) 1.0967(3) 0.46833(17) 0.0705(11) Uani 1 1 d . . . . .
H27 H -0.410362 1.161573 0.450865 0.085 Uiso 1 1 calc R . . . .
C28 C -0.44955(13) 1.0215(4) 0.42068(17) 0.0749(11) Uani 1 1 d . . . . .
H28 H -0.458662 1.037257 0.372554 0.090 Uiso 1 1 calc R . . . .
C29 C -0.46492(8) 0.9236(3) 0.44399(16) 0.0471(7) Uani 1 1 d . . . . .
C30 C -0.44997(11) 0.9068(3) 0.51554(18) 0.0609(9) Uani 1 1 d . . . . .
H30 H -0.459190 0.841492 0.534348 0.073 Uiso 1 1 calc R . . . .
C31 C -0.42131(10) 0.9865(3) 0.55956(16) 0.0554(8) Uani 1 1 d . . . . .
H31 H -0.411697 0.972478 0.607916 0.066 Uiso 1 1 calc R . . . .
C32 C -0.43978(7) 0.3928(2) 0.12857(11) 0.0346(5) Uani 1 1 d . . . . .
C33 C -0.47104(6) 0.4518(2) 0.06298(10) 0.0272(4) Uani 1 1 d . . . . .
C34 C -0.50880(6) 0.3955(2) 0.02922(11) 0.0295(5) Uani 1 1 d . . . . .
H34 H -0.514872 0.325251 0.048855 0.035 Uiso 1 1 calc R . . . .
C35 C -0.53778(6) 0.4422(2) -0.03357(10) 0.0253(4) Uani 1 1 d . . . . .
C36 C -0.57678(6) 0.3711(2) -0.06614(11) 0.0263(4) Uani 1 1 d . . . . .
O10 O -0.4432(3) 0.0899(7) 0.2401(4) 0.126(3) Uani 0.5 1 d . . . . .
H10A H -0.429810 0.123260 0.218563 0.189 Uiso 0.5 1 d R . . . .
H10B H -0.445780 0.140520 0.269353 0.189 Uiso 0.5 1 d R . . . .
O11 O -0.500000 0.2433(9) 0.250000 0.127 Uani 0.5 2 d S T P . .
H11A H -0.517630 0.264030 0.209750 0.190 Uiso 0.25 1 d R . . . .
H11B H -0.512860 0.245740 0.277050 0.190 Uiso 0.25 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Cu1 O5 99.90(6) . .
O4 Cu1 N2 94.95(7) . 7_455
O4 Cu1 N3 86.73(7) . .
O6 Cu1 O4 166.30(7) . .
O6 Cu1 O5 93.28(7) . .
O6 Cu1 N2 89.11(7) . 7_455
O6 Cu1 N3 88.80(7) . .
N2 Cu1 O5 88.33(7) 7_455 .
N3 Cu1 O5 93.41(7) . .
N3 Cu1 N2 177.35(8) . 7_455
O1 Cu2 O8 161.53(7) . 8_556
O1 Cu2 O9 97.37(7) . 8_556
O1 Cu2 N1 100.56(7) . .
O1 Cu2 N4 92.00(8) . 7_466
O1 Cu2 C36 129.33(7) . 8_556
O8 Cu2 O9 64.19(6) 8_556 8_556
O8 Cu2 N4 90.65(8) 8_556 7_466
O8 Cu2 C36 32.25(7) 8_556 8_556
O9 Cu2 N4 94.90(8) 8_556 7_466
O9 Cu2 C36 31.97(7) 8_556 8_556
N1 Cu2 O8 96.22(7) . 8_556
N1 Cu2 O9 151.58(7) . 8_556
N1 Cu2 N4 106.26(9) . 7_466
N1 Cu2 C36 126.33(7) . 8_556
N4 Cu2 C36 92.07(8) 7_466 8_556
C14 O1 Cu2 120.32(14) . .
C18 O4 Cu1 121.81(13) . .
Cu1 O5 H5A 110.5 . .
Cu1 O5 H5B 110.2 . .
H5A O5 H5B 103.6 . .
C32 O6 Cu1 121.36(15) . .
C36 O8 Cu2 89.02(13) . 8_455
C36 O9 Cu2 86.60(13) . 8_455
C11 N1 Cu2 119.36(17) . .
C12 N1 Cu2 123.04(16) . .
C12 N1 C11 117.5(2) . .
C1 N2 Cu1 118.83(16) . 7_455
C1 N2 C5 117.5(2) . .
C5 N2 Cu1 123.58(15) . 7_455
C19 N3 Cu1 123.40(19) . .
C19 N3 C23 117.1(2) . .
C23 N3 Cu1 119.45(17) . .
C27 N4 Cu2 118.0(2) . 7_466
C31 N4 Cu2 125.71(19) . 7_466
C31 N4 C27 115.7(2) . .
N2 C1 H1 118.9 . .
N2 C1 C2 122.2(2) . .
C2 C1 H1 118.9 . .
C1 C2 H2 119.8 . .
C1 C2 C3 120.3(2) . .
C3 C2 H2 119.8 . .
C2 C3 C6 123.8(2) . .
C4 C3 C2 116.7(2) . .
C4 C3 C6 119.5(2) . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.1(2) . .
C5 C4 H4 119.9 . .
N2 C5 C4 123.0(2) . .
N2 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C3 C6 H6A 108.3 . .
C3 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C7 C6 C3 115.8(2) . .
C7 C6 H6A 108.3 . .
C7 C6 H6B 108.3 . .
C6 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
C6 C7 C8 112.5(2) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C7 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C9 C8 C7 111.0(2) . .
C9 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C10 C9 C8 120.8(3) . .
C13 C9 C8 122.1(3) . .
C13 C9 C10 117.0(2) . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
N1 C11 C10 122.6(3) . .
N1 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
N1 C12 H12 118.7 . .
N1 C12 C13 122.6(2) . .
C13 C12 H12 118.7 . .
C9 C13 C12 120.0(2) . .
C9 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
O1 C14 C15 113.43(18) . .
O2 C14 O1 126.45(19) . .
O2 C14 C15 120.06(19) . .
C16 C15 C14 122.37(16) . .
C16 C15 C17 119.36(17) . 7_456
C17 C15 C14 118.25(17) 7_456 .
C15 C16 C18 120.95(17) . .
C17 C16 C15 119.44(17) . .
C17 C16 C18 119.53(17) . .
C15 C17 H17 119.4 7_456 .
C16 C17 C15 121.19(17) . 7_456
C16 C17 H17 119.4 . .
O3 C18 O4 126.10(18) . .
O3 C18 C16 118.30(17) . .
O4 C18 C16 115.57(17) . .
N3 C19 H19 118.3 . .
N3 C19 C20 123.4(3) . .
C20 C19 H19 118.3 . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.4(3) . .
C21 C20 H20 119.8 . .
C20 C21 C22 115.7(3) . .
C20 C21 C24 122.8(3) . .
C22 C21 C24 121.5(3) . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
N3 C23 C22 122.7(3) . .
N3 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C21 C24 H24A 109.1 . .
C21 C24 H24B 109.1 . .
C21 C24 C25 112.4(3) . .
H24A C24 H24B 107.9 . .
C25 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C24 C25 H25A 109.0 . .
C24 C25 H25B 109.0 . .
C24 C25 C26 112.8(3) . .
H25A C25 H25B 107.8 . .
C26 C25 H25A 109.0 . .
C26 C25 H25B 109.0 . .
C25 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
H26A C26 H26B 107.9 . .
C29 C26 C25 112.3(2) . .
C29 C26 H26A 109.1 . .
C29 C26 H26B 109.1 . .
N4 C27 H27 118.2 . .
N4 C27 C28 123.6(3) . .
C28 C27 H27 118.2 . .
C27 C28 H28 119.9 . .
C29 C28 C27 120.2(3) . .
C29 C28 H28 119.9 . .
C28 C29 C26 121.6(3) . .
C30 C29 C26 122.1(3) . .
C30 C29 C28 116.3(3) . .
C29 C30 H30 120.0 . .
C29 C30 C31 119.9(3) . .
C31 C30 H30 120.0 . .
N4 C31 C30 124.3(3) . .
N4 C31 H31 117.9 . .
C30 C31 H31 117.9 . .
O6 C32 C33 114.5(2) . .
O7 C32 O6 125.6(2) . .
O7 C32 C33 119.9(2) . .
C34 C33 C32 119.0(2) . .
C34 C33 C35 119.12(18) . 5_465
C35 C33 C32 121.80(19) 5_465 .
C33 C34 H34 119.4 . .
C33 C34 C35 121.3(2) . .
C35 C34 H34 119.4 . .
C33 C35 C36 124.12(18) 5_465 .
C34 C35 C33 119.61(19) . 5_465
C34 C35 C36 116.25(19) . .
O8 C36 Cu2 58.73(11) . 8_455
O8 C36 C35 120.11(19) . .
O9 C36 Cu2 61.43(11) . 8_455
O9 C36 O8 120.04(19) . .
O9 C36 C35 119.42(19) . .
C35 C36 Cu2 170.09(15) . 8_455
H10A O10 H10B 109.5 . .
H11A O11 H11A 149.2 . 2_455
H11A O11 H11B 74.5 . 2_455
H11A O11 H11B 104.5 2_455 2_455
H11A O11 H11B 104.5 . .
H11B O11 H11A 74.5 . 2_455
H11B O11 H11B 176.4 . 2_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.9604(14) .
Cu1 O5 2.3659(17) .
Cu1 O6 1.9465(14) .
Cu1 N2 2.0137(19) 7_455
Cu1 N3 2.0131(19) .
Cu2 O1 1.8989(15) .
Cu2 O8 2.0226(16) 8_556
Cu2 O9 2.0814(16) 8_556
Cu2 N1 1.9885(18) .
Cu2 N4 2.219(2) 7_466
Cu2 C36 2.366(2) 8_556
O1 C14 1.274(3) .
O2 C14 1.227(3) .
O3 C18 1.229(3) .
O4 C18 1.273(2) .
O5 H5A 0.8695 .
O5 H5B 0.8688 .
O6 C32 1.258(3) .
O7 C32 1.222(3) .
O8 C36 1.263(3) .
O9 C36 1.255(3) .
N1 C11 1.338(3) .
N1 C12 1.338(3) .
N2 C1 1.338(3) .
N2 C5 1.342(3) .
N3 C19 1.321(3) .
N3 C23 1.322(4) .
N4 C27 1.326(4) .
N4 C31 1.319(4) .
C1 H1 0.9300 .
C1 C2 1.383(3) .
C2 H2 0.9300 .
C2 C3 1.387(4) .
C3 C4 1.382(3) .
C3 C6 1.505(3) .
C4 H4 0.9300 .
C4 C5 1.372(3) .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.501(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.530(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.506(3) .
C9 C10 1.384(4) .
C9 C13 1.375(4) .
C10 H10 0.9300 .
C10 C11 1.371(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.381(3) .
C13 H13 0.9300 .
C14 C15 1.509(3) .
C15 C16 1.392(3) .
C15 C17 1.393(3) 7_456
C16 C17 1.391(3) .
C16 C18 1.514(2) .
C17 H17 0.9300 .
C19 H19 0.9300 .
C19 C20 1.373(4) .
C20 H20 0.9300 .
C20 C21 1.372(4) .
C21 C22 1.382(4) .
C21 C24 1.511(4) .
C22 H22 0.9300 .
C22 C23 1.372(4) .
C23 H23 0.9300 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.533(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.536(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C29 1.510(4) .
C27 H27 0.9300 .
C27 C28 1.378(5) .
C28 H28 0.9300 .
C28 C29 1.369(5) .
C29 C30 1.368(4) .
C30 H30 0.9300 .
C30 C31 1.374(4) .
C31 H31 0.9300 .
C32 C33 1.514(3) .
C33 C34 1.389(3) .
C33 C35 1.396(3) 5_465
C34 H34 0.9300 .
C34 C35 1.395(3) .
C35 C36 1.498(3) .
O10 H10A 0.8496 .
O10 H10B 0.8491 .
O11 H11A 0.8499 2_455
O11 H11A 0.8499 .
O11 H11B 0.8503 2_455
O11 H11B 0.8502 .
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 O4 C18 O3 -16.2(3) . . . .
Cu1 O4 C18 C16 161.90(13) . . . .
Cu1 O6 C32 O7 -4.7(4) . . . .
Cu1 O6 C32 C33 177.43(15) . . . .
Cu1 N2 C1 C2 -178.8(2) 7_455 . . .
Cu1 N2 C5 C4 178.2(2) 7_455 . . .
Cu1 N3 C19 C20 -176.5(3) . . . .
Cu1 N3 C23 C22 176.9(3) . . . .
Cu2 O1 C14 O2 -10.3(3) . . . .
Cu2 O1 C14 C15 166.93(12) . . . .
Cu2 O8 C36 O9 -3.9(2) 8_455 . . .
Cu2 O8 C36 C35 168.55(18) 8_455 . . .
Cu2 O9 C36 O8 3.8(2) 8_455 . . .
Cu2 O9 C36 C35 -168.71(18) 8_455 . . .
Cu2 N1 C11 C10 176.3(2) . . . .
Cu2 N1 C12 C13 -175.31(19) . . . .
Cu2 N4 C27 C28 -169.7(4) 7_466 . . .
Cu2 N4 C31 C30 169.4(3) 7_466 . . .
O1 C14 C15 C16 110.0(2) . . . .
O1 C14 C15 C17 -71.5(2) . . . 7_456
O2 C14 C15 C16 -72.5(3) . . . .
O2 C14 C15 C17 105.9(2) . . . 7_456
O6 C32 C33 C34 165.4(2) . . . .
O6 C32 C33 C35 -11.3(3) . . . 5_465
O7 C32 C33 C34 -12.5(4) . . . .
O7 C32 C33 C35 170.8(3) . . . 5_465
O8 Cu2 O1 C14 -69.9(3) 8_556 . . .
O9 Cu2 O1 C14 -72.78(16) 8_556 . . .
N1 Cu2 O1 C14 85.07(16) . . . .
N1 C12 C13 C9 -0.1(4) . . . .
N2 C1 C2 C3 0.5(5) . . . .
N3 C19 C20 C21 -0.8(6) . . . .
N4 Cu2 O1 C14 -167.98(16) 7_466 . . .
N4 C27 C28 C29 -1.2(7) . . . .
C1 N2 C5 C4 0.8(4) . . . .
C1 C2 C3 C4 0.7(4) . . . .
C1 C2 C3 C6 180.0(3) . . . .
C2 C3 C4 C5 -1.1(4) . . . .
C2 C3 C6 C7 17.3(5) . . . .
C3 C4 C5 N2 0.4(4) . . . .
C3 C6 C7 C8 171.3(3) . . . .
C4 C3 C6 C7 -163.4(3) . . . .
C5 N2 C1 C2 -1.3(4) . . . .
C6 C3 C4 C5 179.6(3) . . . .
C6 C7 C8 C9 -179.3(3) . . . .
C7 C8 C9 C10 65.2(4) . . . .
C7 C8 C9 C13 -112.3(3) . . . .
C8 C9 C10 C11 -174.7(3) . . . .
C8 C9 C13 C12 175.5(3) . . . .
C9 C10 C11 N1 -1.6(4) . . . .
C10 C9 C13 C12 -2.0(4) . . . .
C11 N1 C12 C13 1.4(4) . . . .
C12 N1 C11 C10 -0.5(4) . . . .
C13 C9 C10 C11 2.8(4) . . . .
C14 C15 C16 C17 177.75(19) . . . .
C14 C15 C16 C18 -5.3(3) . . . .
C15 C16 C17 C15 0.7(3) . . . 7_456
C15 C16 C18 O3 -38.5(3) . . . .
C15 C16 C18 O4 143.3(2) . . . .
C17 C15 C16 C17 -0.7(3) 7_456 . . .
C17 C15 C16 C18 176.23(19) 7_456 . . .
C17 C16 C18 O3 138.4(2) . . . .
C17 C16 C18 O4 -39.8(3) . . . .
C18 C16 C17 C15 -176.26(19) . . . 7_456
C19 N3 C23 C22 -1.5(6) . . . .
C19 C20 C21 C22 -0.5(6) . . . .
C19 C20 C21 C24 -179.4(3) . . . .
C20 C21 C22 C23 0.8(6) . . . .
C20 C21 C24 C25 -127.5(4) . . . .
C21 C22 C23 N3 0.2(7) . . . .
C21 C24 C25 C26 -176.0(3) . . . .
C22 C21 C24 C25 53.6(5) . . . .
C23 N3 C19 C20 1.8(5) . . . .
C24 C21 C22 C23 179.7(4) . . . .
C24 C25 C26 C29 58.3(4) . . . .
C25 C26 C29 C28 71.5(4) . . . .
C25 C26 C29 C30 -107.2(4) . . . .
C26 C29 C30 C31 179.1(3) . . . .
C27 N4 C31 C30 -1.2(5) . . . .
C27 C28 C29 C26 -178.7(4) . . . .
C27 C28 C29 C30 0.1(6) . . . .
C28 C29 C30 C31 0.4(5) . . . .
C29 C30 C31 N4 0.2(6) . . . .
C31 N4 C27 C28 1.7(6) . . . .
C32 C33 C34 C35 -176.3(2) . . . .
C33 C34 C35 C33 -0.5(4) . . . 5_465
C33 C34 C35 C36 178.1(2) . . . .
C33 C35 C36 O8 76.9(3) 5_465 . . .
C33 C35 C36 O9 -110.6(3) 5_465 . . .
C34 C35 C36 O8 -101.6(2) . . . .
C34 C35 C36 O9 70.9(3) . . . .
C35 C33 C34 C35 0.5(4) 5_465 . . .
C36 Cu2 O1 C14 -73.67(18) 8_556 . . .
