#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:34:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703137.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_7703137
loop_
_publ_author_name
'Chen, Jing-Huo'
'Wei, Donghui'
'Yang, Guang'
'Ma, Jian-Gong'
'Cheng, Peng'
_publ_section_title
;
 A systematic investigation of structural transformation in a copper
 pyrazolato system: a case study.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1116
_journal_page_last               1123
_journal_paper_doi               10.1039/c9dt04263f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C92 H70 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C92 H70 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2033.54
_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     iterative
_audit_creation_date             2019-10-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.387(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0392(8)
_cell_length_b                   16.3390(8)
_cell_length_c                   19.2980(6)
_cell_measurement_reflns_used    7213
_cell_measurement_temperature    120(4)
_cell_measurement_theta_max      28.4460
_cell_measurement_theta_min      3.3380
_cell_volume                     9006.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  75.00   1.00   87.50    --   18.94  57.00 -90.00   67
  2  ω     -2.00  81.00   1.00   87.50    --   18.94  19.00-120.00   83
  3  ω     -8.00  32.00   1.00   87.50    --   18.94 -99.00  60.00   40
  4  ω    -90.00 -53.00   1.00   87.50    --  -19.25-178.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064678000
_diffrn_orient_matrix_UB_12      0.0299296000
_diffrn_orient_matrix_UB_13      0.0231017000
_diffrn_orient_matrix_UB_21      -0.0239514000
_diffrn_orient_matrix_UB_22      -0.0095014000
_diffrn_orient_matrix_UB_23      -0.0119458000
_diffrn_orient_matrix_UB_31      0.0011443000
_diffrn_orient_matrix_UB_32      -0.0299441000
_diffrn_orient_matrix_UB_33      0.0268513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16616
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.155
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0763
_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)+(0.0334P)²+179.1290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6539
_reflns_number_total             7907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04263f2.cif
_cod_data_source_block           '[CuIIpz(OMe)]6+H2O+96H'
_cod_depositor_comments
'Adding full bibliography for 7703129--7703138.cif.'
_cod_database_code               7703137
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     cu6cl6+h2o+96H
_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 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H46C_$1-H31
 2 with sigma of 0.02
 H31-H46B_$1
 2.1 with sigma of 0.02
 H46B_$1-H31
 2.1 with sigma of 0.005
 O1-C46A
 1.42 with sigma of 0.01
 C46A-Cu1 \\sim C46A-Cu2
 with sigma of 0.02
3. Rigid bond restraints
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu3, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C33: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C28 \\sim C29: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Cu3 \\sim O3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: H1(0.75) C46A(0.25) H46A(0.25) H46B(0.25) H46C(0.25) H2(0.25)
 C47A(0.75) H47A(0.75) H47B(0.75) H47C(0.75)
6.a Riding coordinates:
 O3(H3), O1(H1), O2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C11(H11), C19(H19), C24(H24), C37(H37), C12(H12),
 C21(H21), C13(H13), C36(H36), C35(H35), C23(H23), C20(H20), C39(H39), C15(H15),
  C44(H44), C14(H14), C41(H41), C27(H27), C43(H43), C38(H38), C42(H42),
 C45(H45), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
6.c Fitted hexagon refined as free rotating group:
 C28(C29,C30,C31,C32,C33)
6.d Idealised Me refined as rotating group:
 C46A(H46A,H46B,H46C), C47A(H47A,H47B,H47C)
;
_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 1.162
_oxdiff_exptl_absorpt_empirical_full_min 0.783
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
Cu2 Cu 0.39787(2) 0.33029(3) 0.27748(2) 0.02592(11) Uani 1 1 d D . . . .
Cu1 Cu 0.44662(2) 0.17413(3) 0.25324(2) 0.02563(11) Uani 1 1 d D . . . .
Cu3 Cu 0.45336(2) 0.49078(3) 0.27302(2) 0.03166(12) Uani 1 1 d . U . . .
Cl1 Cl 0.53185(3) -0.06843(7) 0.45410(5) 0.0421(3) Uani 1 1 d . . . . .
Cl3 Cl 0.27074(3) 0.54749(7) 0.10096(6) 0.0505(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35933(5) 0.53531(10) 0.50432(7) 0.0769(4) Uani 1 1 d . . . . .
N0AA N 0.53469(9) 0.1138(2) 0.32586(15) 0.0281(8) Uani 1 1 d . . . . .
N1AA N 0.48760(9) 0.10224(19) 0.31898(15) 0.0268(8) Uani 1 1 d . . . . .
N6 N 0.38876(9) 0.48794(19) 0.22065(15) 0.0271(8) Uani 1 1 d . . . . .
N5 N 0.36563(10) 0.41627(19) 0.21789(15) 0.0282(8) Uani 1 1 d . . . . .
N4 N 0.43064(10) 0.4700(2) 0.36215(15) 0.0310(8) Uani 1 1 d . . . . .
N2AA N 0.40102(10) 0.4060(2) 0.35877(15) 0.0303(8) Uani 1 1 d . . . . .
C2 C 0.52205(12) 0.0113(2) 0.39499(18) 0.0283(9) Uani 1 1 d . . . . .
C1 C 0.55620(12) 0.0579(2) 0.37248(18) 0.0273(9) Uani 1 1 d . . . . .
C18 C 0.34739(12) 0.0296(3) 0.3437(2) 0.0365(11) Uani 1 1 d . . . . .
H18 H 0.3216 0.0658 0.3416 0.044 Uiso 1 1 calc R . . . .
C17 C 0.39299(12) 0.0607(3) 0.35443(19) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.3981 0.1179 0.3603 0.041 Uiso 1 1 calc R . . . .
C34 C 0.28864(12) 0.3562(2) 0.16591(19) 0.0312(10) Uani 1 1 d . . . . .
C10 C 0.60770(12) 0.0538(2) 0.39187(19) 0.0319(10) Uani 1 1 d . . . . .
C7 C 0.32308(11) 0.4246(2) 0.17692(18) 0.0290(9) Uani 1 1 d . . . . .
C11 C 0.62893(13) 0.0520(3) 0.4622(2) 0.0361(11) Uani 1 1 d . . . . .
H11 H 0.6102 0.0507 0.4978 0.043 Uiso 1 1 calc R . . . .
C3 C 0.47915(12) 0.0401(2) 0.36012(19) 0.0286(9) Uani 1 1 d . . . . .
C8 C 0.31966(11) 0.5037(2) 0.1523(2) 0.0312(10) Uani 1 1 d . . . . .
C6 C 0.42084(14) 0.5240(3) 0.41091(19) 0.0354(10) Uani 1 1 d . . . . .
C9 C 0.36120(12) 0.5425(2) 0.18103(19) 0.0308(9) Uani 1 1 d . . . . .
C40 C 0.37691(12) 0.6286(3) 0.1764(2) 0.0370(10) Uani 1 1 d . . . . .
C5 C 0.38362(14) 0.4930(3) 0.4372(2) 0.0398(11) Uani 1 1 d . . . . .
C16 C 0.43093(11) 0.0082(2) 0.35645(18) 0.0279(9) Uani 1 1 d . . . . .
C19 C 0.34001(13) -0.0525(3) 0.3364(2) 0.0426(12) Uani 1 1 d . . . . .
H19 H 0.3090 -0.0733 0.3290 0.051 Uiso 1 1 calc R . . . .
C24 C 0.30136(19) 0.2297(4) 0.4186(3) 0.0718(17) Uani 1 1 d . . . . .
H24 H 0.3060 0.1723 0.4226 0.086 Uiso 1 1 calc R . . . .
C37 C 0.22383(15) 0.2294(3) 0.1448(3) 0.0555(14) Uani 1 1 d . . . . .
H37 H 0.2016 0.1861 0.1380 0.067 Uiso 1 1 calc R . . . .
C12 C 0.67732(13) 0.0521(3) 0.4807(2) 0.0467(13) Uani 1 1 d . . . . .
H12 H 0.6917 0.0505 0.5290 0.056 Uiso 1 1 calc R . . . .
C4 C 0.37178(13) 0.4193(3) 0.40384(19) 0.0375(11) Uani 1 1 d . . . . .
C22 C 0.33250(15) 0.3646(3) 0.4083(2) 0.0489(12) Uani 1 1 d . . . . .
C21 C 0.42227(13) -0.0748(3) 0.3492(2) 0.0379(11) Uani 1 1 d . . . . .
H21 H 0.4479 -0.1114 0.3509 0.045 Uiso 1 1 calc R . . . .
C13 C 0.70487(14) 0.0545(3) 0.4293(2) 0.0529(14) Uani 1 1 d . . . . .
H13 H 0.7380 0.0566 0.4420 0.063 Uiso 1 1 calc R . . . .
C36 C 0.23216(15) 0.2735(3) 0.0892(3) 0.0529(14) Uani 1 1 d . . . . .
H36 H 0.2157 0.2612 0.0432 0.063 Uiso 1 1 calc R . . . .
C35 C 0.26488(13) 0.3371(3) 0.0987(2) 0.0420(12) Uani 1 1 d . . . . .
H35 H 0.2709 0.3673 0.0592 0.050 Uiso 1 1 calc R . . . .
C23 C 0.33956(17) 0.2824(3) 0.4153(2) 0.0537(13) Uani 1 1 d . . . . .
H23 H 0.3701 0.2604 0.4181 0.064 Uiso 1 1 calc R . . . .
C20 C 0.37725(14) -0.1058(3) 0.3396(2) 0.0447(12) Uani 1 1 d . . . . .
H20 H 0.3720 -0.1631 0.3353 0.054 Uiso 1 1 calc R . . . .
C39 C 0.27968(14) 0.3104(3) 0.2220(2) 0.0436(12) Uani 1 1 d . . . . .
H39 H 0.2957 0.3222 0.2683 0.052 Uiso 1 1 calc R . . . .
C15 C 0.63563(13) 0.0524(3) 0.3405(2) 0.0418(12) Uani 1 1 d . . . . .
H15 H 0.6215 0.0504 0.2921 0.050 Uiso 1 1 calc R . . . .
C44 C 0.4219(2) 0.7435(3) 0.2296(3) 0.0712(17) Uani 1 1 d . . . . .
H44 H 0.4419 0.7670 0.2689 0.085 Uiso 1 1 calc R . . . .
C14 C 0.68381(14) 0.0540(3) 0.3594(2) 0.0532(14) Uani 1 1 d . . . . .
H14 H 0.7026 0.0546 0.3239 0.064 Uiso 1 1 calc R . . . .
C41 C 0.36525(15) 0.6747(3) 0.1145(3) 0.0515(13) Uani 1 1 d . . . . .
H41 H 0.3461 0.6512 0.0743 0.062 Uiso 1 1 calc R . . . .
C27 C 0.28757(15) 0.3958(4) 0.4055(3) 0.0642(15) Uani 1 1 d . . . . .
H27 H 0.2828 0.4533 0.4016 0.077 Uiso 1 1 calc R . . . .
C43 C 0.4091(2) 0.7883(3) 0.1688(3) 0.0719(17) Uani 1 1 d . . . . .
H43 H 0.4196 0.8431 0.1667 0.086 Uiso 1 1 calc R . . . .
C38 C 0.24750(17) 0.2473(3) 0.2112(3) 0.0584(15) Uani 1 1 d . . . . .
H38 H 0.2417 0.2160 0.2502 0.070 Uiso 1 1 calc R . . . .
C42 C 0.38112(18) 0.7536(3) 0.1112(3) 0.0673(17) Uani 1 1 d . . . . .
H42 H 0.3727 0.7843 0.0689 0.081 Uiso 1 1 calc R . . . .
C45 C 0.40537(17) 0.6634(3) 0.2336(2) 0.0542(14) Uani 1 1 d . . . . .
H45 H 0.4139 0.6329 0.2759 0.065 Uiso 1 1 calc R . . . .
C25 C 0.25798(19) 0.2619(4) 0.4158(3) 0.0815(17) Uani 1 1 d . . . . .
H25 H 0.2325 0.2265 0.4193 0.098 Uiso 1 1 calc R . . . .
C26 C 0.24993(18) 0.3457(4) 0.4080(3) 0.0806(19) Uani 1 1 d . . . . .
H26 H 0.2193 0.3675 0.4046 0.097 Uiso 1 1 calc R . . . .
O3 O 0.51875(10) 0.4920(2) 0.30868(16) 0.0606(9) Uani 1 1 d . U . . .
H3 H 0.5399 0.5036 0.3453 0.091 Uiso 1 1 d R . . . .
C28 C 0.45110(10) 0.59658(16) 0.43312(10) 0.0541(13) Uani 1 1 d . U . . .
C29 C 0.49951(10) 0.5881(2) 0.44481(14) 0.0760(17) Uani 1 1 d G U . . .
H29 H 0.5131 0.5362 0.4393 0.091 Uiso 1 1 calc R . . . .
C30 C 0.52800(11) 0.6556(3) 0.46457(18) 0.1112(19) Uani 1 1 d G U . . .
H30 H 0.5611 0.6498 0.4726 0.133 Uiso 1 1 calc R . . . .
C31 C 0.50807(16) 0.7316(2) 0.47265(17) 0.1182(17) Uani 1 1 d G U . . .
H31 H 0.5275 0.7777 0.4862 0.142 Uiso 1 1 calc DR . . . .
C32 C 0.45966(17) 0.74004(17) 0.46097(15) 0.1048(19) Uani 1 1 d G U . . .
H32 H 0.4460 0.7920 0.4665 0.126 Uiso 1 1 calc R . . . .
C33 C 0.43117(12) 0.67254(18) 0.44121(13) 0.0773(19) Uani 1 1 d G U . . .
H33 H 0.3981 0.6783 0.4332 0.093 Uiso 1 1 calc R . . . .
O1 O 0.43483(9) 0.24653(16) 0.32644(12) 0.0350(7) Uani 1 1 d D . . . .
H1 H 0.4373 0.2546 0.3715 0.053 Uiso 0.75 1 d R . P A 2
C46A C 0.4552(3) 0.2339(4) 0.39350(15) 0.061(4) Uani 0.25 1 d D U P B 1
H46A H 0.4880 0.2187 0.3955 0.091 Uiso 0.25 1 calc GR . P B 1
H46B H 0.4389 0.1896 0.4134 0.091 Uiso 0.25 1 calc DGR . P B 1
H46C H 0.4535 0.2841 0.4207 0.091 Uiso 0.25 1 calc DGR . P B 1
O2 O 0.40409(9) 0.25323(16) 0.20411(12) 0.0320(7) Uani 1 1 d . . . . .
H2 H 0.3917 0.2340 0.1629 0.048 Uiso 0.25 1 d R . P C 2
C47A C 0.3883(2) 0.2587(4) 0.1302(3) 0.0442(15) Uani 0.75 1 d . U P D 1
H47A H 0.3583 0.2301 0.1174 0.066 Uiso 0.75 1 calc GR . P D 1
H47B H 0.4115 0.2333 0.1057 0.066 Uiso 0.75 1 calc GR . P D 1
H47C H 0.3844 0.3163 0.1164 0.066 Uiso 0.75 1 calc GR . P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Cu2 Cu1 135.52(9) . .
N5 Cu2 N2AA 88.03(13) . .
N2AA Cu2 Cu1 134.27(9) . .
O1 Cu2 Cu1 38.49(7) . .
O1 Cu2 N5 172.16(12) . .
O1 Cu2 N2AA 96.63(11) . .
O1 Cu2 O2 76.91(10) . .
O2 Cu2 Cu1 38.68(7) . .
O2 Cu2 N5 97.84(11) . .
O2 Cu2 N2AA 171.75(11) . .
N0AA Cu1 Cu2 138.58(9) 2_655 .
N1AA Cu1 Cu2 131.05(9) . .
N1AA Cu1 N0AA 88.95(12) . 2_655
O1 Cu1 Cu2 37.66(7) . .
O1 Cu1 N0AA 170.81(12) . 2_655
O1 Cu1 N1AA 93.49(11) . .
O2 Cu1 Cu2 38.94(7) . .
O2 Cu1 N0AA 101.35(11) . 2_655
O2 Cu1 N1AA 169.70(12) . .
O2 Cu1 O1 76.36(10) . .
N6 Cu3 Cu3 132.63(9) . 2_655
N6 Cu3 N4 90.35(12) . .
N4 Cu3 Cu3 135.87(9) . 2_655
O3 Cu3 Cu3 37.86(8) 2_655 2_655
O3 Cu3 Cu3 37.82(10) . 2_655
O3 Cu3 N6 170.44(13) . .
O3 Cu3 N6 94.81(12) 2_655 .
O3 Cu3 N4 98.91(13) . .
O3 Cu3 N4 169.27(15) 2_655 .
O3 Cu3 O3 75.67(14) 2_655 .
N1AA N0AA Cu1 113.9(2) . 2_655
C1 N0AA Cu1 133.9(2) . 2_655
C1 N0AA N1AA 107.8(3) . .
N0AA N1AA Cu1 117.4(2) . .
C3 N1AA Cu1 133.0(2) . .
C3 N1AA N0AA 109.6(3) . .
N5 N6 Cu3 117.7(2) . .
C9 N6 Cu3 133.9(3) . .
C9 N6 N5 108.3(3) . .
N6 N5 Cu2 114.9(2) . .
N6 N5 C7 109.5(3) . .
C7 N5 Cu2 135.4(3) . .
N2AA N4 Cu3 113.6(2) . .
N2AA N4 C6 109.0(3) . .
C6 N4 Cu3 129.5(3) . .
N4 N2AA Cu2 117.3(2) . .
C4 N2AA Cu2 132.1(3) . .
C4 N2AA N4 108.5(3) . .
C1 C2 Cl1 125.7(3) . .
C1 C2 C3 107.0(3) . .
C3 C2 Cl1 127.3(3) . .
N0AA C1 C2 108.0(3) . .
N0AA C1 C10 121.6(3) . .
C2 C1 C10 130.3(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C19 C18 C17 120.0(4) . .
C18 C17 H17 119.8 . .
C16 C17 C18 120.3(4) . .
C16 C17 H17 119.8 . .
C35 C34 C7 120.6(4) . .
C39 C34 C7 120.8(3) . .
C39 C34 C35 118.6(4) . .
C11 C10 C1 120.0(3) . .
C11 C10 C15 119.0(3) . .
C15 C10 C1 121.0(3) . .
N5 C7 C34 121.9(3) . .
N5 C7 C8 107.4(3) . .
C8 C7 C34 130.6(3) . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.2(4) . .
C12 C11 H11 119.9 . .
N1AA C3 C2 107.5(3) . .
N1AA C3 C16 120.7(3) . .
C2 C3 C16 131.4(3) . .
C7 C8 Cl3 125.9(3) . .
C7 C8 C9 106.8(3) . .
C9 C8 Cl3 127.1(3) . .
N4 C6 C5 107.2(4) . .
N4 C6 C28 122.0(3) . .
C5 C6 C28 130.5(4) . .
N6 C9 C8 108.0(3) . .
N6 C9 C40 120.4(3) . .
C8 C9 C40 131.6(3) . .
C41 C40 C9 122.1(4) . .
C45 C40 C9 119.3(4) . .
C45 C40 C41 118.6(4) . .
C6 C5 Cl2 125.9(3) . .
C6 C5 C4 107.2(4) . .
C4 C5 Cl2 126.8(3) . .
C17 C16 C3 121.4(4) . .
C21 C16 C17 118.2(3) . .
C21 C16 C3 120.1(3) . .
C18 C19 H19 119.7 . .
C18 C19 C20 120.6(4) . .
C20 C19 H19 119.7 . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C25 C24 C23 119.5(5) . .
C36 C37 H37 120.1 . .
C36 C37 C38 119.8(5) . .
C38 C37 H37 120.1 . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.4(4) . .
C13 C12 H12 119.8 . .
N2AA C4 C5 108.1(4) . .
N2AA C4 C22 122.1(4) . .
C5 C4 C22 129.6(4) . .
C23 C22 C4 120.3(4) . .
C23 C22 C27 119.2(5) . .
C27 C22 C4 120.5(5) . .
C16 C21 H21 119.2 . .
C16 C21 C20 121.6(4) . .
C20 C21 H21 119.2 . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.4(4) . .
C14 C13 H13 120.3 . .
C37 C36 H36 119.8 . .
C37 C36 C35 120.5(4) . .
C35 C36 H36 119.8 . .
C34 C35 C36 120.1(4) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 C24 119.9(5) . .
C22 C23 H23 120.0 . .
C19 C20 C21 119.2(4) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C34 C39 H39 119.8 . .
C34 C39 C38 120.3(4) . .
C38 C39 H39 119.8 . .
C10 C15 H15 119.9 . .
C14 C15 C10 120.3(4) . .
C14 C15 H15 119.9 . .
C43 C44 H44 119.9 . .
C43 C44 C45 120.2(5) . .
C45 C44 H44 119.9 . .
C13 C14 C15 120.6(4) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C40 C41 H41 119.6 . .
C42 C41 C40 120.9(4) . .
C42 C41 H41 119.6 . .
C22 C27 H27 119.1 . .
C26 C27 C22 121.7(5) . .
C26 C27 H27 119.1 . .
C44 C43 H43 120.0 . .
C44 C43 C42 120.0(5) . .
C42 C43 H43 120.0 . .
C37 C38 C39 120.8(5) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C41 C42 C43 120.1(5) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C40 C45 C44 120.2(4) . .
C40 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C24 C25 H25 119.3 . .
C24 C25 C26 121.4(5) . .
C26 C25 H25 119.3 . .
C27 C26 C25 118.1(5) . .
C27 C26 H26 121.0 . .
C25 C26 H26 121.0 . .
Cu3 O3 Cu3 104.32(14) 2_655 .
Cu3 O3 H3 109.3 2_655 .
Cu3 O3 H3 144.2 . .
C29 C28 C6 119.6(2) . .
C29 C28 C33 120.0 . .
C33 C28 C6 120.4(2) . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 H31 120.0 . .
C30 C31 C32 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 H32 120.0 . .
C31 C32 C33 120.0 . .
C33 C32 H32 120.0 . .
C28 C33 H33 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
Cu2 O1 Cu1 103.86(11) . .
Cu2 O1 H1 109.1 . .
Cu1 O1 H1 146.7 . .
C46A O1 Cu2 135.2(4) . .
C46A O1 Cu1 120.7(3) . .
O1 C46A H46A 109.5 . .
O1 C46A H46B 109.5 . .
O1 C46A H46C 109.5 . .
H46A C46A H46B 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
Cu2 O2 H2 146.0 . .
Cu1 O2 Cu2 102.38(11) . .
Cu1 O2 H2 109.4 . .
C47A O2 Cu2 129.9(3) . .
C47A O2 Cu1 127.0(3) . .
O2 C47A H47A 109.5 . .
O2 C47A H47B 109.5 . .
O2 C47A H47C 109.5 . .
H47A C47A H47B 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 Cu1 2.9952(6) .
Cu2 N5 1.945(3) .
Cu2 N2AA 1.987(3) .
Cu2 O1 1.885(3) .
Cu2 O2 1.927(2) .
Cu1 N0AA 1.974(3) 2_655
Cu1 N1AA 1.965(3) .
Cu1 O1 1.920(3) .
Cu1 O2 1.916(2) .
Cu3 Cu3 2.9993(9) 2_655
Cu3 N6 1.964(3) .
Cu3 N4 1.979(3) .
Cu3 O3 1.898(3) 2_655
Cu3 O3 1.900(3) .
Cl1 C2 1.721(4) .
Cl3 C8 1.733(3) .
Cl2 C5 1.726(4) .
N0AA Cu1 1.974(3) 2_655
N0AA N1AA 1.363(4) .
N0AA C1 1.353(5) .
N1AA C3 1.339(5) .
N6 N5 1.346(4) .
N6 C9 1.342(5) .
N5 C7 1.348(4) .
N4 N2AA 1.348(4) .
N4 C6 1.357(5) .
N2AA C4 1.338(5) .
C2 C1 1.382(5) .
C2 C3 1.387(5) .
C1 C10 1.476(5) .
C18 H18 0.9500 .
C18 C17 1.398(5) .
C18 C19 1.362(6) .
C17 H17 0.9500 .
C17 C16 1.391(5) .
C34 C7 1.489(5) .
C34 C35 1.391(5) .
C34 C39 1.380(6) .
C10 C11 1.386(5) .
C10 C15 1.390(6) .
C7 C8 1.374(6) .
C11 H11 0.9500 .
C11 C12 1.386(5) .
C3 C16 1.484(5) .
C8 C9 1.388(5) .
C6 C5 1.371(6) .
C6 C28 1.492(5) .
C9 C40 1.485(6) .
C40 C41 1.401(6) .
C40 C45 1.377(6) .
C5 C4 1.379(6) .
C16 C21 1.382(6) .
C19 H19 0.9500 .
C19 C20 1.381(6) .
C24 H24 0.9500 .
C24 C23 1.414(7) .
C24 C25 1.357(8) .
C37 H37 0.9500 .
C37 C36 1.351(7) .
C37 C38 1.373(7) .
C12 H12 0.9500 .
C12 C13 1.383(6) .
C4 C22 1.464(6) .
C22 C23 1.362(7) .
C22 C27 1.393(6) .
C21 H21 0.9500 .
C21 C20 1.383(5) .
C13 H13 0.9500 .
C13 C14 1.376(6) .
C36 H36 0.9500 .
C36 C35 1.397(6) .
C35 H35 0.9500 .
C23 H23 0.9500 .
C20 H20 0.9500 .
C39 H39 0.9500 .
C39 C38 1.381(7) .
C15 H15 0.9500 .
C15 C14 1.381(5) .
C44 H44 0.9500 .
C44 C43 1.375(8) .
C44 C45 1.401(7) .
C14 H14 0.9500 .
C41 H41 0.9500 .
C41 C42 1.374(7) .
C27 H27 0.9500 .
C27 C26 1.374(7) .
C43 H43 0.9500 .
C43 C42 1.376(8) .
C38 H38 0.9500 .
C42 H42 0.9500 .
C45 H45 0.9500 .
C25 H25 0.9500 .
C25 C26 1.392(9) .
C26 H26 0.9500 .
O3 Cu3 1.898(3) 2_655
O3 H3 0.8700 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 H29 0.9500 .
C29 C30 1.3900 .
C30 H30 0.9500 .
C30 C31 1.3900 .
C31 H31 0.9500 .
C31 C32 1.3900 .
C32 H32 0.9500 .
C32 C33 1.3900 .
C33 H33 0.9500 .
O1 H1 0.8700 .
O1 C46A 1.338(4) .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
O2 H2 0.8700 .
O2 C47A 1.420(5) .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
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_4
Cu2 N5 C7 C34 -3.6(6) . .
Cu2 N5 C7 C8 175.1(3) . .
Cu2 N2AA C4 C5 -163.3(3) . .
Cu2 N2AA C4 C22 11.9(6) . .
Cu1 Cu2 O1 C46A 173.4(6) . .
Cu1 N0AA N1AA Cu1 -19.5(3) 2_655 .
Cu1 N0AA N1AA C3 159.6(2) 2_655 .
Cu1 N0AA C1 C2 -154.2(3) 2_655 .
Cu1 N0AA C1 C10 26.0(5) 2_655 .
Cu1 N1AA C3 C2 179.4(3) . .
Cu1 N1AA C3 C16 6.0(5) . .
Cu3 N6 N5 Cu2 7.8(3) . .
Cu3 N6 N5 C7 -176.7(2) . .
Cu3 N6 C9 C8 175.1(3) . .
Cu3 N6 C9 C40 -6.9(6) . .
Cu3 N4 N2AA Cu2 14.5(3) . .
Cu3 N4 N2AA C4 -151.0(2) . .
Cu3 N4 C6 C5 145.3(3) . .
Cu3 N4 C6 C28 -41.0(5) . .
Cl1 C2 C1 N0AA 179.5(3) . .
Cl1 C2 C1 C10 -0.7(6) . .
Cl1 C2 C3 N1AA -179.6(3) . .
Cl1 C2 C3 C16 -7.2(6) . .
Cl3 C8 C9 N6 176.1(3) . .
Cl3 C8 C9 C40 -1.5(7) . .
Cl2 C5 C4 N2AA -175.5(3) . .
Cl2 C5 C4 C22 9.8(6) . .
N0AA N1AA C3 C2 0.6(4) . .
N0AA N1AA C3 C16 -172.8(3) . .
N0AA C1 C10 C11 130.0(4) . .
N0AA C1 C10 C15 -49.5(6) . .
N1AA N0AA C1 C2 -0.2(4) . .
N1AA N0AA C1 C10 180.0(3) . .
N1AA C3 C16 C17 -44.8(5) . .
N1AA C3 C16 C21 130.0(4) . .
N6 N5 C7 C34 -177.7(3) . .
N6 N5 C7 C8 1.0(4) . .
N6 C9 C40 C41 145.5(4) . .
N6 C9 C40 C45 -31.8(6) . .
N5 N6 C9 C8 -0.4(4) . .
N5 N6 C9 C40 177.6(3) . .
N5 C7 C8 Cl3 -176.4(3) . .
N5 C7 C8 C9 -1.2(4) . .
N4 Cu3 O3 Cu3 169.35(17) . 2_655
N4 N2AA C4 C5 -0.8(4) . .
N4 N2AA C4 C22 174.4(3) . .
N4 C6 C5 Cl2 176.2(3) . .
N4 C6 C5 C4 0.6(4) . .
N4 C6 C28 C29 -42.3(4) . .
N4 C6 C28 C33 136.9(3) . .
N2AA Cu2 O1 Cu1 -169.38(13) . .
N2AA Cu2 O1 C46A 4.0(5) . .
N2AA N4 C6 C5 -1.1(4) . .
N2AA N4 C6 C28 172.7(3) . .
N2AA C4 C22 C23 50.6(6) . .
N2AA C4 C22 C27 -129.5(5) . .
C2 C1 C10 C11 -49.8(6) . .
C2 C1 C10 C15 130.7(5) . .
C2 C3 C16 C17 143.7(4) . .
C2 C3 C16 C21 -41.6(6) . .
C1 N0AA N1AA Cu1 -179.3(2) . .
C1 N0AA N1AA C3 -0.2(4) . .
C1 C2 C3 N1AA -0.7(4) . .
C1 C2 C3 C16 171.7(4) . .
C1 C10 C11 C12 -176.9(4) . .
C1 C10 C15 C14 175.8(4) . .
C18 C17 C16 C3 173.5(3) . .
C18 C17 C16 C21 -1.4(5) . .
C18 C19 C20 C21 -1.0(6) . .
C17 C18 C19 C20 0.2(6) . .
C17 C16 C21 C20 0.6(6) . .
C34 C7 C8 Cl3 2.1(6) . .
C34 C7 C8 C9 177.4(4) . .
C34 C39 C38 C37 -0.2(7) . .
C10 C11 C12 C13 0.4(7) . .
C10 C15 C14 C13 1.8(8) . .
C7 C34 C35 C36 -179.1(4) . .
C7 C34 C39 C38 179.7(4) . .
C7 C8 C9 N6 0.9(4) . .
C7 C8 C9 C40 -176.7(4) . .
C11 C10 C15 C14 -3.7(7) . .
C11 C12 C13 C14 -2.3(8) . .
C3 C2 C1 N0AA 0.5(4) . .
C3 C2 C1 C10 -179.7(4) . .
C3 C16 C21 C20 -174.4(4) . .
C8 C9 C40 C41 -37.1(7) . .
C8 C9 C40 C45 145.6(5) . .
C6 N4 N2AA Cu2 166.6(2) . .
C6 N4 N2AA C4 1.2(4) . .
C6 C5 C4 N2AA 0.1(4) . .
C6 C5 C4 C22 -174.6(4) . .
C6 C28 C29 C30 179.1(2) . .
C6 C28 C33 C32 -179.1(2) . .
C9 N6 N5 Cu2 -175.9(2) . .
C9 N6 N5 C7 -0.4(4) . .
C9 C40 C41 C42 -178.5(4) . .
C9 C40 C45 C44 177.9(4) . .
C40 C41 C42 C43 0.4(8) . .
C5 C6 C28 C29 129.9(4) . .
C5 C6 C28 C33 -51.0(5) . .
C5 C4 C22 C23 -135.2(5) . .
C5 C4 C22 C27 44.7(6) . .
C16 C21 C20 C19 0.7(6) . .
C19 C18 C17 C16 1.1(6) . .
C24 C25 C26 C27 -2.1(9) . .
C37 C36 C35 C34 -1.0(7) . .
C12 C13 C14 C15 1.1(8) . .
C4 C22 C23 C24 -179.1(4) . .
C4 C22 C27 C26 178.6(5) . .
C22 C27 C26 C25 2.0(9) . .
C36 C37 C38 C39 0.3(8) . .
C35 C34 C7 N5 -133.5(4) . .
C35 C34 C7 C8 48.1(6) . .
C35 C34 C39 C38 -0.5(6) . .
C23 C24 C25 C26 1.7(9) . .
C23 C22 C27 C26 -1.5(7) . .
C39 C34 C7 N5 46.3(5) . .
C39 C34 C7 C8 -132.1(4) . .
C39 C34 C35 C36 1.1(6) . .
C15 C10 C11 C12 2.5(7) . .
C44 C43 C42 C41 1.0(9) . .
C41 C40 C45 C44 0.4(7) . .
C27 C22 C23 C24 1.0(7) . .
C43 C44 C45 C40 1.0(8) . .
C38 C37 C36 C35 0.3(7) . .
C45 C40 C41 C42 -1.2(7) . .
C45 C44 C43 C42 -1.7(9) . .
C25 C24 C23 C22 -1.2(7) . .
O3 Cu3 O3 Cu3 -1.2(3) 2_655 2_655
C28 C6 C5 Cl2 3.2(6) . .
C28 C6 C5 C4 -172.5(4) . .
C28 C29 C30 C31 0.0 . .
C29 C28 C33 C32 0.0 . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C28 0.0 . .
C33 C28 C29 C30 0.0 . .
O2 Cu2 O1 Cu1 5.40(12) . .
O2 Cu2 O1 C46A 178.8(5) . .
