#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:34:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703136.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_7703136
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         'C94 H74 Cl6 Cu6 N12 O6'
_chemical_formula_sum            'C94 H74 Cl6 Cu6 N12 O6'
_chemical_formula_weight         2061.59
_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                 100.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0564(7)
_cell_length_b                   16.4701(4)
_cell_length_c                   19.3195(4)
_cell_measurement_reflns_used    8609
_cell_measurement_temperature    120(3)
_cell_measurement_theta_max      29.0190
_cell_measurement_theta_min      3.4090
_cell_volume                     9097.4(4)
_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(3)
_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     -3.00  43.00   1.00   75.00    --  -19.25  37.00 120.00   46
  2  ω    -88.00   9.00   1.00   75.00    --  -19.25 -77.00 -30.00   97
  3  ω    -20.00  13.00   1.00   75.00    --   18.94 -99.00-150.00   33
  4  ω    -19.00   7.00   1.00   75.00    --   18.94 -99.00-180.00   26
  5  ω     10.00  60.00   1.00   75.00    --   18.94 -99.00-180.00   50
;
_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      0.0060577000
_diffrn_orient_matrix_UB_12      -0.0408297000
_diffrn_orient_matrix_UB_13      0.0091023000
_diffrn_orient_matrix_UB_21      -0.0162245000
_diffrn_orient_matrix_UB_22      -0.0136311000
_diffrn_orient_matrix_UB_23      -0.0295724000
_diffrn_orient_matrix_UB_31      0.0177636000
_diffrn_orient_matrix_UB_32      0.0014802000
_diffrn_orient_matrix_UB_33      -0.0208408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18958
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.137
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85232
_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    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0451
_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)+(0.0350P)²+56.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6734
_reflns_number_total             7987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04263f2.cif
_cod_data_source_block           '[CuIIpz(OMe)]6+H2O+48H'
_cod_depositor_comments
'Adding full bibliography for 7703129--7703138.cif.'
_cod_database_code               7703136
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     CU6CL6+H20+48H
_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 99.72
_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 O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2A-C5 = Cl2B-C5
 1.75 with sigma of 0.01
 H3A-O3A
 0.84 with sigma of 0.001
 O1B-H1B
 0.84 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C31B) \\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C46A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C48B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C22A) = Uanis(C22B)
Uanis(C27A) = Uanis(C27B)
Uanis(C26B) = Uanis(C26A)
Uanis(C25B) = Uanis(C25A)
Uanis(C24A) = Uanis(C24B)
Uanis(C23A) = Uanis(C23B)
Uanis(C32A) = Uanis(C32B)
Uanis(C31B) = Uanis(C31A)
Uanis(C30B) = Uanis(C30A)
Uanis(O3A) = Uanis(O3B)
Uanis(O1A) = Uanis(O1B)
4. Others
 Fixed Sof: O1B(0.35) O3B(0.35) C46A(0.65) H46A(0.65) H46B(0.65) H46C(0.65)
 C48B(0.35) H48A(0.35) H48B(0.35) H48C(0.35) C22A(0.75) C27A(0.75) H27A(0.75)
 C26A(0.75) H26A(0.75) C25A(0.75) H25A(0.75) C24A(0.75) H24A(0.75) C23A(0.75)
 H23A(0.75) C28B(0.65) C29B(0.65) H29B(0.65) C30B(0.65) H30B(0.65) C31B(0.65)
 H31B(0.65) C32B(0.65) H32B(0.65) C33B(0.65) H33B(0.65) C28A(0.35) C29A(0.35)
 H29A(0.35) C30A(0.35) H30A(0.35) C31A(0.35) H31A(0.35) C32A(0.35) H32A(0.35)
 C33A(0.35) H33A(0.35) C22B(0.25) C27B(0.25) H27B(0.25) C26B(0.25) H26B(0.25)
 C25B(0.25) H25B(0.25) C24B(0.25) H24B(0.25) C23B(0.25) H23B(0.25) Cl2A(0.25)
 Cl2B(0.75) O3A(0.65) O1A(0.65) H1B(0.35) H3A(0.65)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C44(H44), C20(H20), C14(H14), C12(H12), C13(H13), C19(H19),
 C11(H11), C35(H35), C17(H17), C36(H36), C39(H39), C15(H15), C18(H18), C42(H42),
  C38(H38), C45(H45), C37(H37), C43(H43), C41(H41), C27A(H27A), C26A(H26A),
 C25A(H25A), C24A(H24A), C23A(H23A), C29B(H29B), C30B(H30B), C31B(H31B),
 C32B(H32B), C33B(H33B), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A),
 C33A(H33A), C27B(H27B), C26B(H26B), C25B(H25B), C24B(H24B), C23B(H23B)
5.b Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A), C28B(C29B,C30B,C31B,C32B,C33B), C28A(C29A,
 C30A,C31A,C32A,C33A), C22B(C27B,C26B,C25B,C24B,C23B)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46A(H46A,H46B,H46C), C48B(H48A,H48B,H48C)
;
_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.863
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 0.39811(2) 0.32560(3) 0.27637(2) 0.02531(12) Uani 1 1 d . . . . .
Cu1 Cu 0.44678(2) 0.16946(3) 0.25257(2) 0.02435(12) Uani 1 1 d . . . . .
Cu3 Cu 0.45314(2) 0.48359(3) 0.27237(3) 0.03248(13) Uani 1 1 d . . . . .
Cl1 Cl 0.53051(4) -0.07073(7) 0.45448(6) 0.0420(3) Uani 1 1 d . . . . .
Cl3 Cl 0.27050(4) 0.54349(8) 0.10326(8) 0.0551(3) Uani 1 1 d . . . . .
O1B O 0.4297(7) 0.2375(18) 0.3278(14) 0.0252(18) Uani 0.35 1 d D . P A 2
O2 O 0.40490(9) 0.24909(16) 0.20370(13) 0.0297(6) Uani 1 1 d . . . . .
O3B O 0.5177(6) 0.4609(8) 0.3108(10) 0.0462(16) Uani 0.35 1 d . U P B 2
N6 N 0.38883(10) 0.4823(2) 0.21944(17) 0.0293(7) Uani 1 1 d . . . . .
N5 N 0.36564(10) 0.41076(19) 0.21672(16) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.53446(10) 0.1094(2) 0.32623(16) 0.0284(7) Uani 1 1 d . . . . .
N3 N 0.40042(11) 0.3997(2) 0.35761(17) 0.0302(7) Uani 1 1 d . . . . .
C34 C 0.28869(13) 0.3525(2) 0.1655(2) 0.0311(9) Uani 1 1 d . . . . .
C7 C 0.32283(12) 0.4194(2) 0.1765(2) 0.0288(8) Uani 1 1 d . . . . .
N4 N 0.42930(11) 0.4645(2) 0.36082(17) 0.0329(8) Uani 1 1 d . . . . .
C8 C 0.31957(13) 0.4990(3) 0.1528(2) 0.0348(9) Uani 1 1 d . . . . .
C21 C 0.39254(13) 0.0580(3) 0.3533(2) 0.0334(9) Uani 1 1 d . . . . .
H21 H 0.3979 0.1146 0.3599 0.040 Uiso 1 1 calc R . . . .
C44 C 0.4218(2) 0.7364(3) 0.2298(4) 0.0721(17) Uani 1 1 d . . . . .
H44 H 0.4421 0.7594 0.2689 0.087 Uiso 1 1 calc R . . . .
C20 C 0.34709(14) 0.0277(3) 0.3422(2) 0.0365(10) Uani 1 1 d . . . . .
H20 H 0.3215 0.0640 0.3406 0.044 Uiso 1 1 calc R . . . .
C14 C 0.68308(15) 0.0475(4) 0.3601(2) 0.0552(14) Uani 1 1 d . . . . .
H14 H 0.7020 0.0467 0.3247 0.066 Uiso 1 1 calc R . . . .
C47 C 0.38730(18) 0.2534(3) 0.1304(2) 0.0562(14) Uani 1 1 d . . . . .
H47A H 0.3563 0.2281 0.1202 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.4086 0.2247 0.1047 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.3849 0.3104 0.1156 0.084 Uiso 1 1 calc GR . . . .
C1 C 0.55570(12) 0.0540(2) 0.37284(19) 0.0271(8) Uani 1 1 d . . . . .
C10 C 0.60706(12) 0.0494(2) 0.3930(2) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.52120(13) 0.0077(2) 0.3949(2) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.47838(13) 0.0360(2) 0.3588(2) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.67621(14) 0.0490(3) 0.4817(2) 0.0442(11) Uani 1 1 d . . . . .
H12 H 0.6905 0.0482 0.5299 0.053 Uiso 1 1 calc R . . . .
C13 C 0.70370(15) 0.0493(4) 0.4302(2) 0.0546(14) Uani 1 1 d . . . . .
H13 H 0.7368 0.0507 0.4430 0.066 Uiso 1 1 calc R . . . .
C19 C 0.33895(14) -0.0540(3) 0.3335(2) 0.0402(10) Uani 1 1 d . . . . .
H19 H 0.3078 -0.0741 0.3254 0.048 Uiso 1 1 calc R . . . .
C9 C 0.36151(13) 0.5379(3) 0.1808(2) 0.0333(9) Uani 1 1 d . . . . .
C11 C 0.62813(13) 0.0497(3) 0.4631(2) 0.0344(9) Uani 1 1 d . . . . .
H11 H 0.6094 0.0505 0.4986 0.041 Uiso 1 1 calc R . . . .
C35 C 0.28073(15) 0.3057(3) 0.2213(2) 0.0431(11) Uani 1 1 d . . . . .
H35 H 0.2972 0.3167 0.2674 0.052 Uiso 1 1 calc R . . . .
C17 C 0.42131(14) -0.0770(3) 0.3468(2) 0.0373(10) Uani 1 1 d . . . . .
H17 H 0.4466 -0.1139 0.3483 0.045 Uiso 1 1 calc R . . . .
C16 C 0.43025(13) 0.0052(2) 0.35484(19) 0.0279(8) Uani 1 1 d . . . . .
C40 C 0.37705(14) 0.6226(3) 0.1758(3) 0.0403(10) Uani 1 1 d . . . . .
C36 C 0.24862(18) 0.2421(3) 0.2102(3) 0.0610(14) Uani 1 1 d . . . . .
H36 H 0.2438 0.2092 0.2486 0.073 Uiso 1 1 calc R . . . .
C39 C 0.26360(14) 0.3355(3) 0.0982(2) 0.0416(11) Uani 1 1 d . . . . .
H39 H 0.2687 0.3671 0.0591 0.050 Uiso 1 1 calc R . . . .
C15 C 0.63473(14) 0.0469(3) 0.3414(2) 0.0409(10) Uani 1 1 d . . . . .
H15 H 0.6205 0.0448 0.2931 0.049 Uiso 1 1 calc R . . . .
C18 C 0.37588(15) -0.1064(3) 0.3366(3) 0.0459(11) Uani 1 1 d . . . . .
H18 H 0.3703 -0.1631 0.3317 0.055 Uiso 1 1 calc R . . . .
C42 C 0.3801(2) 0.7472(4) 0.1119(4) 0.0722(17) Uani 1 1 d . . . . .
H42 H 0.3711 0.7781 0.0701 0.087 Uiso 1 1 calc R . . . .
C38 C 0.23142(16) 0.2727(3) 0.0886(3) 0.0539(13) Uani 1 1 d . . . . .
H38 H 0.2144 0.2616 0.0428 0.065 Uiso 1 1 calc R . . . .
C45 C 0.40561(19) 0.6572(3) 0.2334(3) 0.0539(13) Uani 1 1 d . . . . .
H45 H 0.4142 0.6268 0.2755 0.065 Uiso 1 1 calc R . . . .
C37 C 0.22388(17) 0.2265(3) 0.1441(3) 0.0601(15) Uani 1 1 d . . . . .
H37 H 0.2016 0.1838 0.1370 0.072 Uiso 1 1 calc R . . . .
C43 C 0.4083(2) 0.7816(3) 0.1693(4) 0.0728(18) Uani 1 1 d . . . . .
H43 H 0.4184 0.8362 0.1673 0.087 Uiso 1 1 calc R . . . .
C41 C 0.36475(17) 0.6681(3) 0.1148(3) 0.0577(14) Uani 1 1 d . . . . .
H41 H 0.3457 0.6446 0.0747 0.069 Uiso 1 1 calc R . . . .
C46A C 0.4672(3) 0.2488(5) 0.3911(4) 0.060(2) Uani 0.65 1 d . U P A 1
H46A H 0.4998 0.2582 0.3862 0.090 Uiso 0.65 1 calc GR . P A 1
H46B H 0.4649 0.1974 0.4158 0.090 Uiso 0.65 1 calc GR . P A 1
H46C H 0.4567 0.2934 0.4181 0.090 Uiso 0.65 1 calc GR . P A 1
N1 N 0.48738(10) 0.09823(19) 0.31813(16) 0.0275(7) Uani 1 1 d . . . . .
C48B C 0.5381(5) 0.4287(11) 0.3772(7) 0.062(4) Uani 0.35 1 d . U P B 2
H48A H 0.5184 0.4422 0.4119 0.092 Uiso 0.35 1 calc GR . P B 2
H48B H 0.5693 0.4521 0.3920 0.092 Uiso 0.35 1 calc GR . P B 2
H48C H 0.5406 0.3696 0.3737 0.092 Uiso 0.35 1 calc GR . P B 2
C22A C 0.33043(10) 0.3607(2) 0.4063(2) 0.0338(13) Uani 0.75 1 d . . P C 1
C27A C 0.33771(11) 0.2775(2) 0.4130(2) 0.0405(13) Uani 0.75 1 d G . P C 1
H27A H 0.3683 0.2558 0.4156 0.049 Uiso 0.75 1 calc R . P C 1
C26A C 0.30025(15) 0.22587(18) 0.4159(3) 0.0583(18) Uani 0.75 1 d G . P C 1
H26A H 0.3052 0.1690 0.4205 0.070 Uiso 0.75 1 calc R . P C 1
C25A C 0.25552(13) 0.2575(3) 0.4121(3) 0.073(2) Uani 0.75 1 d G . P C 1
H25A H 0.2299 0.2222 0.4141 0.088 Uiso 0.75 1 calc R . P C 1
C24A C 0.24825(10) 0.3408(3) 0.4054(3) 0.065(2) Uani 0.75 1 d G . P C 1
H24A H 0.2177 0.3624 0.4028 0.078 Uiso 0.75 1 calc R . P C 1
C23A C 0.28571(13) 0.39238(19) 0.4025(2) 0.0503(16) Uani 0.75 1 d G . P C 1
H23A H 0.2807 0.4493 0.3979 0.060 Uiso 0.75 1 calc R . P C 1
C28B C 0.45118(17) 0.5893(3) 0.4283(3) 0.0366(19) Uani 0.65 1 d . . P D 2
C29B C 0.43193(16) 0.6658(3) 0.4335(4) 0.059(2) Uani 0.65 1 d G . P D 2
H29B H 0.3989 0.6723 0.4263 0.071 Uiso 0.65 1 calc R . P D 2
C30B C 0.4610(2) 0.7328(3) 0.4494(4) 0.084(3) Uani 0.65 1 d G U P D 2
H30B H 0.4478 0.7851 0.4530 0.101 Uiso 0.65 1 calc R . P D 2
C31B C 0.5092(2) 0.7233(3) 0.4600(5) 0.126(4) Uani 0.65 1 d G U P D 2
H31B H 0.5291 0.7691 0.4708 0.152 Uiso 0.65 1 calc R . P D 2
C32B C 0.52849(15) 0.6468(4) 0.4548(4) 0.084(3) Uani 0.65 1 d G U P D 2
H32B H 0.5615 0.6403 0.4620 0.101 Uiso 0.65 1 calc R . P D 2
C33B C 0.49946(18) 0.5798(3) 0.4389(3) 0.0510(19) Uani 0.65 1 d G . P D 2
H33B H 0.5126 0.5275 0.4353 0.061 Uiso 0.65 1 calc R . P D 2
C28A C 0.4286(4) 0.6017(5) 0.4228(6) 0.044(4) Uani 0.35 1 d . . P D 1
C29A C 0.3975(3) 0.6567(6) 0.4438(6) 0.052(4) Uani 0.35 1 d G . P D 1
H29A H 0.3670 0.6395 0.4485 0.062 Uiso 0.35 1 calc R . P D 1
C30A C 0.4110(4) 0.7368(5) 0.4579(7) 0.084(3) Uani 0.35 1 d G . P D 1
H30A H 0.3897 0.7744 0.4723 0.101 Uiso 0.35 1 calc R . P D 1
C31A C 0.4556(5) 0.7620(6) 0.4511(9) 0.126(4) Uani 0.35 1 d G . P D 1
H31A H 0.4648 0.8167 0.4607 0.152 Uiso 0.35 1 calc R . P D 1
C32A C 0.4867(4) 0.7070(8) 0.4301(8) 0.084(3) Uani 0.35 1 d G . P D 1
H32A H 0.5172 0.7242 0.4254 0.101 Uiso 0.35 1 calc R . P D 1
C33A C 0.4732(4) 0.6269(7) 0.4159(6) 0.066(5) Uani 0.35 1 d G . P D 1
H33A H 0.4945 0.5893 0.4016 0.080 Uiso 0.35 1 calc R . P D 1
C22B C 0.3487(4) 0.3215(6) 0.4243(6) 0.0338(13) Uani 0.25 1 d . . P C 2
C27B C 0.3711(3) 0.2487(7) 0.4454(7) 0.0405(13) Uani 0.25 1 d G . P C 2
H27B H 0.4040 0.2441 0.4486 0.049 Uiso 0.25 1 calc R . P C 2
C26B C 0.3453(4) 0.1826(6) 0.4618(7) 0.0583(18) Uani 0.25 1 d G . P C 2
H26B H 0.3606 0.1328 0.4762 0.070 Uiso 0.25 1 calc R . P C 2
C25B C 0.2972(4) 0.1892(7) 0.4571(9) 0.073(2) Uani 0.25 1 d G . P C 2
H25B H 0.2796 0.1440 0.4683 0.088 Uiso 0.25 1 calc R . P C 2
C24B C 0.2748(3) 0.2620(9) 0.4361(9) 0.065(2) Uani 0.25 1 d G . P C 2
H24B H 0.2419 0.2666 0.4329 0.078 Uiso 0.25 1 calc R . P C 2
C23B C 0.3006(4) 0.3282(7) 0.4197(7) 0.0503(16) Uani 0.25 1 d G . P C 2
H23B H 0.2853 0.3779 0.4053 0.060 Uiso 0.25 1 calc R . P C 2
Cl2A Cl 0.3547(3) 0.4960(4) 0.5127(3) 0.0526(16) Uani 0.25 1 d D . P E 1
C6 C 0.41838(16) 0.5180(3) 0.4083(2) 0.0374(10) Uani 1 1 d . . . . .
C5 C 0.38128(15) 0.4862(3) 0.4350(2) 0.0435(11) Uani 1 1 d D . . . .
C4 C 0.37063(15) 0.4128(3) 0.4023(2) 0.0412(11) Uani 1 1 d . . . . .
Cl2B Cl 0.35609(10) 0.53550(14) 0.49751(14) 0.0607(6) Uani 0.75 1 d D . P E 2
O3A O 0.5182(3) 0.4950(4) 0.3072(5) 0.0462(16) Uani 0.65 1 d D . P B 1
O1A O 0.4393(3) 0.2454(9) 0.3250(7) 0.0252(18) Uani 0.65 1 d . U P A 1
H1B H 0.448(2) 0.253(5) 0.364(2) 0.030 Uiso 0.35 1 d DR . P F 2
H3A H 0.5295(19) 0.482(4) 0.3488(10) 0.030 Uiso 0.65 1 d DR . P G 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
O1B Cu2 Cu1 39.7(8) . .
O1B Cu2 O2 77.2(8) . .
O1B Cu2 N5 175.3(8) . .
O1B Cu2 N3 96.4(8) . .
O2 Cu2 Cu1 38.39(7) . .
O2 Cu2 N5 98.15(12) . .
O2 Cu2 N3 171.69(12) . .
N5 Cu2 Cu1 135.71(9) . .
N5 Cu2 N3 88.24(13) . .
N3 Cu2 Cu1 134.24(10) . .
O1A Cu2 Cu1 38.3(4) . .
O1A Cu2 O2 76.7(4) . .
O1A Cu2 N5 169.1(3) . .
O1A Cu2 N3 96.1(4) . .
O1B Cu1 Cu2 38.1(8) . .
O1B Cu1 N2 175.4(8) . 2_655
O2 Cu1 Cu2 38.48(7) . .
O2 Cu1 O1B 75.7(8) . .
O2 Cu1 N2 101.60(12) . 2_655
O2 Cu1 N1 169.45(12) . .
N2 Cu1 Cu2 138.46(9) 2_655 .
N1 Cu1 Cu2 131.15(10) . .
N1 Cu1 O1B 93.8(8) . .
N1 Cu1 N2 88.94(13) . 2_655
O1A Cu1 Cu2 38.1(4) . .
O1A Cu1 O2 76.6(4) . .
O1A Cu1 N2 166.7(3) . 2_655
O1A Cu1 N1 93.0(4) . .
O3B Cu3 Cu3 40.6(6) . 2_655
O3B Cu3 Cu3 39.2(5) 2_655 2_655
O3B Cu3 O3B 75.4(9) . 2_655
O3B Cu3 N6 165.7(5) . .
O3B Cu3 N4 95.9(6) . .
N6 Cu3 Cu3 132.70(10) . 2_655
N6 Cu3 O3B 94.6(5) . 2_655
N6 Cu3 N4 90.05(13) . .
N4 Cu3 Cu3 136.36(10) . 2_655
N4 Cu3 O3B 159.4(4) . 2_655
O3A Cu3 Cu3 37.4(3) . 2_655
O3A Cu3 N6 168.5(3) . .
O3A Cu3 N4 100.9(3) . .
Cu2 O1B Cu1 102.1(12) . .
Cu2 O1B H1B 112(6) . .
Cu1 O1B H1B 126(6) . .
Cu1 O2 Cu2 103.13(11) . .
C47 O2 Cu2 129.1(3) . .
C47 O2 Cu1 127.5(3) . .
Cu3 O3B Cu3 100.3(8) . 2_655
C48B O3B Cu3 130.1(13) . .
C48B O3B Cu3 129.4(13) . 2_655
N5 N6 Cu3 116.8(2) . .
C9 N6 Cu3 133.8(3) . .
C9 N6 N5 109.3(3) . .
N6 N5 Cu2 114.7(2) . .
C7 N5 Cu2 135.6(3) . .
C7 N5 N6 109.3(3) . .
C1 N2 Cu1 134.2(3) . 2_655
C1 N2 N1 108.4(3) . .
N1 N2 Cu1 112.9(2) . 2_655
N4 N3 Cu2 117.1(2) . .
C4 N3 Cu2 132.3(3) . .
C4 N3 N4 108.1(3) . .
C35 C34 C7 120.6(4) . .
C35 C34 C39 118.8(4) . .
C39 C34 C7 120.6(4) . .
N5 C7 C34 122.1(3) . .
N5 C7 C8 107.0(3) . .
C8 C7 C34 130.9(3) . .
N3 N4 Cu3 113.3(2) . .
C6 N4 Cu3 130.0(3) . .
C6 N4 N3 109.1(3) . .
C7 C8 Cl3 125.7(3) . .
C7 C8 C9 107.6(3) . .
C9 C8 Cl3 126.5(3) . .
C20 C21 H21 120.0 . .
C20 C21 C16 120.0(4) . .
C16 C21 H21 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C43 C44 C45 120.0(6) . .
C21 C20 H20 119.7 . .
C19 C20 C21 120.6(4) . .
C19 C20 H20 119.7 . .
C13 C14 H14 120.1 . .
C13 C14 C15 119.9(4) . .
C15 C14 H14 120.1 . .
O2 C47 H47A 109.5 . .
O2 C47 H47B 109.5 . .
O2 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N2 C1 C10 122.1(3) . .
N2 C1 C2 107.9(3) . .
C2 C1 C10 130.0(3) . .
C11 C10 C1 120.6(3) . .
C11 C10 C15 119.4(4) . .
C15 C10 C1 120.0(3) . .
C1 C2 Cl1 125.7(3) . .
C1 C2 C3 106.9(3) . .
C3 C2 Cl1 127.4(3) . .
C2 C3 C16 131.5(3) . .
N1 C3 C2 107.4(3) . .
N1 C3 C16 120.9(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C11 C12 C13 120.0(4) . .
C14 C13 C12 120.1(4) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C20 C19 H19 120.1 . .
C18 C19 C20 119.8(4) . .
C18 C19 H19 120.1 . .
N6 C9 C8 106.8(4) . .
N6 C9 C40 121.5(4) . .
C8 C9 C40 131.6(4) . .
C10 C11 H11 119.8 . .
C12 C11 C10 120.4(4) . .
C12 C11 H11 119.8 . .
C34 C35 H35 120.0 . .
C34 C35 C36 120.1(4) . .
C36 C35 H35 120.0 . .
C16 C17 H17 119.6 . .
C16 C17 C18 120.8(4) . .
C18 C17 H17 119.6 . .
C21 C16 C3 121.3(4) . .
C17 C16 C21 118.5(4) . .
C17 C16 C3 120.0(4) . .
C45 C40 C9 118.8(4) . .
C45 C40 C41 119.1(4) . .
C41 C40 C9 122.1(4) . .
C35 C36 H36 119.7 . .
C37 C36 C35 120.6(5) . .
C37 C36 H36 119.7 . .
C34 C39 H39 120.0 . .
C38 C39 C34 120.1(5) . .
C38 C39 H39 120.0 . .
C14 C15 C10 120.1(4) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
C19 C18 C17 120.3(4) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C43 C42 H42 119.8 . .
C43 C42 C41 120.3(6) . .
C41 C42 H42 119.8 . .
C39 C38 H38 119.7 . .
C37 C38 C39 120.7(5) . .
C37 C38 H38 119.7 . .
C44 C45 H45 119.9 . .
C40 C45 C44 120.3(5) . .
C40 C45 H45 119.9 . .
C36 C37 H37 120.1 . .
C38 C37 C36 119.8(5) . .
C38 C37 H37 120.1 . .
C44 C43 H43 120.1 . .
C42 C43 C44 119.9(5) . .
C42 C43 H43 120.1 . .
C40 C41 H41 119.8 . .
C42 C41 C40 120.5(6) . .
C42 C41 H41 119.8 . .
H46A C46A H46B 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
O1A C46A H46A 109.5 . .
O1A C46A H46B 109.5 . .
O1A C46A H46C 109.5 . .
N2 N1 Cu1 118.0(2) . .
C3 N1 Cu1 132.6(2) . .
C3 N1 N2 109.4(3) . .
O3B C48B H48A 109.5 . .
O3B C48B H48B 109.5 . .
O3B C48B H48C 109.5 . .
H48A C48B H48B 109.5 . .
H48A C48B H48C 109.5 . .
H48B C48B H48C 109.5 . .
C27A C22A C23A 120.0 . .
C27A C22A C4 118.3(3) . .
C23A C22A C4 121.7(3) . .
C22A C27A H27A 120.0 . .
C22A C27A C26A 120.0 . .
C26A C27A H27A 120.0 . .
C27A C26A H26A 120.0 . .
C25A C26A C27A 120.0 . .
C25A C26A H26A 120.0 . .
C26A C25A H25A 120.0 . .
C26A C25A C24A 120.0 . .
C24A C25A H25A 120.0 . .
C25A C24A H24A 120.0 . .
C25A C24A C23A 120.0 . .
C23A C24A H24A 120.0 . .
C22A C23A H23A 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A H23A 120.0 . .
C29B C28B C33B 120.0 . .
C29B C28B C6 118.5(4) . .
C33B C28B C6 121.5(4) . .
C28B C29B H29B 120.0 . .
C28B C29B C30B 120.0 . .
C30B C29B H29B 120.0 . .
C29B C30B H30B 120.0 . .
C31B C30B C29B 120.0 . .
C31B C30B H30B 120.0 . .
C30B C31B H31B 120.0 . .
C30B C31B C32B 120.0 . .
C32B C31B H31B 120.0 . .
C31B C32B H32B 120.0 . .
C33B C32B C31B 120.0 . .
C33B C32B H32B 120.0 . .
C28B C33B H33B 120.0 . .
C32B C33B C28B 120.0 . .
C32B C33B H33B 120.0 . .
C29A C28A C33A 120.0 . .
C29A C28A C6 124.3(7) . .
C33A C28A C6 115.7(7) . .
C28A C29A H29A 120.0 . .
C30A C29A C28A 120.0 . .
C30A C29A H29A 120.0 . .
C29A C30A H30A 120.0 . .
C29A C30A C31A 120.0 . .
C31A C30A H30A 120.0 . .
C30A C31A H31A 120.0 . .
C30A C31A C32A 120.0 . .
C32A C31A H31A 120.0 . .
C31A C32A H32A 120.0 . .
C33A C32A C31A 120.0 . .
C33A C32A H32A 120.0 . .
C28A C33A H33A 120.0 . .
C32A C33A C28A 120.0 . .
C32A C33A H33A 120.0 . .
C27B C22B C23B 120.0 . .
C27B C22B C4 130.9(7) . .
C23B C22B C4 109.1(7) . .
C22B C27B H27B 120.0 . .
C26B C27B C22B 120.0 . .
C26B C27B H27B 120.0 . .
C27B C26B H26B 120.0 . .
C27B C26B C25B 120.0 . .
C25B C26B H26B 120.0 . .
C26B C25B H25B 120.0 . .
C24B C25B C26B 120.0 . .
C24B C25B H25B 120.0 . .
C25B C24B H24B 120.0 . .
C25B C24B C23B 120.0 . .
C23B C24B H24B 120.0 . .
C22B C23B H23B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
N4 C6 C28B 117.7(4) . .
N4 C6 C28A 134.3(6) . .
N4 C6 C5 107.5(4) . .
C5 C6 C28B 134.1(4) . .
C5 C6 C28A 116.3(6) . .
C6 C5 Cl2A 138.8(4) . .
C6 C5 Cl2B 122.8(4) . .
C4 C5 Cl2A 111.4(4) . .
C4 C5 C6 106.8(3) . .
C4 C5 Cl2B 130.4(4) . .
N3 C4 C22A 123.5(4) . .
N3 C4 C22B 109.2(5) . .
N3 C4 C5 108.5(4) . .
C5 C4 C22A 127.5(4) . .
C5 C4 C22B 136.1(5) . .
Cu3 O3A Cu3 104.9(4) 2_655 .
Cu3 O3A H3A 127(4) 2_655 .
Cu3 O3A H3A 121(4) . .
Cu2 O1A Cu1 103.6(6) . .
C46A O1A Cu2 129.5(10) . .
C46A O1A Cu1 125.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 Cu1 3.0094(6) .
Cu2 O1B 1.90(3) .
Cu2 O2 1.923(2) .
Cu2 N5 1.949(3) .
Cu2 N3 1.980(3) .
Cu2 O1A 1.912(14) .
Cu1 O1B 1.97(3) .
Cu1 O2 1.919(2) .
Cu1 N2 1.972(3) 2_655
Cu1 N1 1.959(3) .
Cu1 O1A 1.918(14) .
Cu3 Cu3 3.0003(9) 2_655
Cu3 O3B 1.982(19) 2_655
Cu3 O3B 1.926(18) .
Cu3 N6 1.964(3) .
Cu3 N4 1.980(3) .
Cu3 O3A 1.900(9) .
Cl1 C2 1.719(4) .
Cl3 C8 1.732(4) .
O1B H1B 0.8400(11) .
O2 C47 1.419(5) .
O3B Cu3 1.982(19) 2_655
O3B C48B 1.42(2) .
N6 N5 1.353(4) .
N6 C9 1.348(5) .
N5 C7 1.351(5) .
N2 Cu1 1.972(3) 2_655
N2 C1 1.351(5) .
N2 N1 1.362(4) .
N3 N4 1.351(5) .
N3 C4 1.345(5) .
C34 C7 1.473(6) .
C34 C35 1.379(6) .
C34 C39 1.401(6) .
C7 C8 1.386(6) .
N4 C6 1.351(5) .
C8 C9 1.398(6) .
C21 H21 0.9500 .
C21 C20 1.392(5) .
C21 C16 1.395(5) .
C44 H44 0.9500 .
C44 C45 1.393(7) .
C44 C43 1.382(9) .
C20 H20 0.9500 .
C20 C19 1.371(6) .
C14 H14 0.9500 .
C14 C13 1.380(6) .
C14 C15 1.387(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C1 C10 1.475(5) .
C1 C2 1.386(5) .
C10 C11 1.383(5) .
C10 C15 1.389(6) .
C2 C3 1.395(5) .
C3 C16 1.477(5) .
C3 N1 1.344(5) .
C12 H12 0.9500 .
C12 C13 1.383(6) .
C12 C11 1.379(6) .
C13 H13 0.9500 .
C19 H19 0.9500 .
C19 C18 1.370(6) .
C9 C40 1.473(6) .
C11 H11 0.9500 .
C35 H35 0.9500 .
C35 C36 1.393(7) .
C17 H17 0.9500 .
C17 C16 1.383(6) .
C17 C18 1.386(6) .
C40 C45 1.388(7) .
C40 C41 1.388(7) .
C36 H36 0.9500 .
C36 C37 1.373(8) .
C39 H39 0.9500 .
C39 C38 1.384(7) .
C15 H15 0.9500 .
C18 H18 0.9500 .
C42 H42 0.9500 .
C42 C43 1.377(9) .
C42 C41 1.382(7) .
C38 H38 0.9500 .
C38 C37 1.363(8) .
C45 H45 0.9500 .
C37 H37 0.9500 .
C43 H43 0.9500 .
C41 H41 0.9500 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C46A O1A 1.388(14) .
C48B H48A 0.9800 .
C48B H48B 0.9800 .
C48B H48C 0.9800 .
C22A C27A 1.3900 .
C22A C23A 1.3900 .
C22A C4 1.462(5) .
C27A H27A 0.9500 .
C27A C26A 1.3900 .
C26A H26A 0.9500 .
C26A C25A 1.3900 .
C25A H25A 0.9500 .
C25A C24A 1.3900 .
C24A H24A 0.9500 .
C24A C23A 1.3900 .
C23A H23A 0.9500 .
C28B C29B 1.3900 .
C28B C33B 1.3900 .
C28B C6 1.518(6) .
C29B H29B 0.9500 .
C29B C30B 1.3900 .
C30B H30B 0.9500 .
C30B C31B 1.3900 .
C31B H31B 0.9500 .
C31B C32B 1.3900 .
C32B H32B 0.9500 .
C32B C33B 1.3900 .
C33B H33B 0.9500 .
C28A C29A 1.3900 .
C28A C33A 1.3900 .
C28A C6 1.427(9) .
C29A H29A 0.9500 .
C29A C30A 1.3900 .
C30A H30A 0.9500 .
C30A C31A 1.3900 .
C31A H31A 0.9500 .
C31A C32A 1.3900 .
C32A H32A 0.9500 .
C32A C33A 1.3900 .
C33A H33A 0.9500 .
C22B C27B 1.3900 .
C22B C23B 1.3900 .
C22B C4 1.716(10) .
C27B H27B 0.9500 .
C27B C26B 1.3900 .
C26B H26B 0.9500 .
C26B C25B 1.3900 .
C25B H25B 0.9500 .
C25B C24B 1.3900 .
C24B H24B 0.9500 .
C24B C23B 1.3900 .
C23B H23B 0.9500 .
Cl2A C5 1.812(6) .
C6 C5 1.378(6) .
C5 C4 1.374(6) .
C5 Cl2B 1.723(4) .
O3A Cu3 1.884(9) 2_655
O3A H3A 0.8401(11) .
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 -4.8(6) . .
Cu2 N5 C7 C8 173.8(3) . .
Cu2 N3 N4 Cu3 12.3(3) . .
Cu2 N3 N4 C6 165.2(3) . .
Cu2 N3 C4 C22A 10.9(7) . .
Cu2 N3 C4 C22B 41.1(7) . .
Cu2 N3 C4 C5 -161.8(3) . .
Cu1 N2 C1 C10 26.0(6) 2_655 .
Cu1 N2 C1 C2 -154.1(3) 2_655 .
Cu1 N2 N1 Cu1 -19.8(3) 2_655 .
Cu1 N2 N1 C3 159.3(3) 2_655 .
Cu3 N6 N5 Cu2 7.5(3) . .
Cu3 N6 N5 C7 -177.8(2) . .
Cu3 N6 C9 C8 176.7(3) . .
Cu3 N6 C9 C40 -5.0(6) . .
Cu3 N4 C6 C28B -42.1(5) . .
Cu3 N4 C6 C28A -16.5(9) . .
Cu3 N4 C6 C5 146.2(3) . .
Cl1 C2 C3 C16 -6.3(7) . .
Cl1 C2 C3 N1 179.6(3) . .
Cl3 C8 C9 N6 175.8(3) . .
Cl3 C8 C9 C40 -2.2(7) . .
N6 Cu3 O3A Cu3 -33.1(13) . 2_655
N6 N5 C7 C34 -178.0(3) . .
N6 N5 C7 C8 0.7(4) . .
N6 C9 C40 C45 -33.1(6) . .
N6 C9 C40 C41 145.7(4) . .
N5 N6 C9 C8 -0.2(4) . .
N5 N6 C9 C40 178.1(3) . .
N5 C7 C8 Cl3 -176.1(3) . .
N5 C7 C8 C9 -0.8(4) . .
N2 C1 C10 C11 128.0(4) . .
N2 C1 C10 C15 -50.2(6) . .
N2 C1 C2 Cl1 -179.8(3) . .
N2 C1 C2 C3 1.2(4) . .
N3 N4 C6 C28B 171.0(4) . .
N3 N4 C6 C28A -163.3(7) . .
N3 N4 C6 C5 -0.6(5) . .
C34 C7 C8 Cl3 2.4(7) . .
C34 C7 C8 C9 177.7(4) . .
C34 C35 C36 C37 -1.4(8) . .
C34 C39 C38 C37 -0.3(7) . .
C7 C34 C35 C36 -179.5(4) . .
C7 C34 C39 C38 -179.6(4) . .
C7 C8 C9 N6 0.6(5) . .
C7 C8 C9 C40 -177.5(4) . .
N4 Cu3 O3A Cu3 164.3(2) . 2_655
N4 N3 C4 C22A 171.8(4) . .
N4 N3 C4 C22B -158.0(5) . .
N4 N3 C4 C5 -0.9(5) . .
N4 C6 C5 Cl2A 157.6(6) . .
N4 C6 C5 C4 0.1(5) . .
N4 C6 C5 Cl2B -179.9(3) . .
C8 C9 C40 C45 144.7(5) . .
C8 C9 C40 C41 -36.5(7) . .
C21 C20 C19 C18 0.7(7) . .
C20 C21 C16 C3 173.2(4) . .
C20 C21 C16 C17 -1.6(6) . .
C20 C19 C18 C17 -1.5(7) . .
C1 N2 N1 Cu1 -179.5(2) . .
C1 N2 N1 C3 -0.3(4) . .
C1 C10 C11 C12 -177.1(4) . .
C1 C10 C15 C14 176.1(4) . .
C1 C2 C3 C16 172.7(4) . .
C1 C2 C3 N1 -1.4(4) . .
C10 C1 C2 Cl1 0.1(6) . .
C10 C1 C2 C3 -178.9(4) . .
C2 C1 C10 C11 -51.8(6) . .
C2 C1 C10 C15 130.0(5) . .
C2 C3 C16 C21 141.7(4) . .
C2 C3 C16 C17 -43.5(6) . .
C2 C3 N1 Cu1 -180.0(3) . .
C2 C3 N1 N2 1.1(4) . .
C13 C14 C15 C10 1.0(8) . .
C13 C12 C11 C10 1.1(7) . .
C9 N6 N5 Cu2 -175.0(2) . .
C9 N6 N5 C7 -0.3(4) . .
C9 C40 C45 C44 178.5(4) . .
C9 C40 C41 C42 -179.8(5) . .
C11 C10 C15 C14 -2.2(7) . .
C11 C12 C13 C14 -2.3(9) . .
C35 C34 C7 N5 45.3(5) . .
C35 C34 C7 C8 -133.0(5) . .
C35 C34 C39 C38 0.2(6) . .
C35 C36 C37 C38 1.2(8) . .
C16 C21 C20 C19 0.8(6) . .
C16 C3 N1 Cu1 5.2(6) . .
C16 C3 N1 N2 -173.8(3) . .
C16 C17 C18 C19 0.7(7) . .
C39 C34 C7 N5 -134.9(4) . .
C39 C34 C7 C8 46.8(6) . .
C39 C34 C35 C36 0.7(7) . .
C39 C38 C37 C36 -0.4(8) . .
C15 C14 C13 C12 1.2(9) . .
C15 C10 C11 C12 1.1(7) . .
C18 C17 C16 C21 0.8(6) . .
C18 C17 C16 C3 -174.1(4) . .
C45 C44 C43 C42 -2.1(9) . .
C45 C40 C41 C42 -1.1(8) . .
C43 C44 C45 C40 1.8(9) . .
C43 C42 C41 C40 0.8(9) . .
C41 C40 C45 C44 -0.3(7) . .
C41 C42 C43 C44 0.8(10) . .
N1 N2 C1 C10 179.6(3) . .
N1 N2 C1 C2 -0.6(4) . .
N1 C3 C16 C21 -44.8(5) . .
N1 C3 C16 C17 129.9(4) . .
C22A C27A C26A C25A 0.0 . .
C27A C22A C23A C24A 0.0 . .
C27A C22A C4 N3 50.8(5) . .
C27A C22A C4 C5 -137.9(5) . .
C27A C26A C25A C24A 0.0 . .
C26A C25A C24A C23A 0.0 . .
C25A C24A C23A C22A 0.0 . .
C23A C22A C27A C26A 0.0 . .
C23A C22A C4 N3 -128.2(4) . .
C23A C22A C4 C5 43.0(6) . .
C28B C29B C30B C31B 0.0 . .
C28B C6 C5 C4 -169.6(5) . .
C28B C6 C5 Cl2B 10.5(8) . .
C29B C28B C33B C32B 0.0 . .
C29B C28B C6 N4 136.7(4) . .
C29B C28B C6 C5 -54.5(7) . .
C29B C30B C31B C32B 0.0 . .
C30B C31B C32B C33B 0.0 . .
C31B C32B C33B C28B 0.0 . .
C33B C28B C29B C30B 0.0 . .
C33B C28B C6 N4 -41.1(6) . .
C33B C28B C6 C5 127.7(6) . .
C28A C29A C30A C31A 0.0 . .
C28A C6 C5 Cl2A -36.1(9) . .
C28A C6 C5 C4 166.3(6) . .
C29A C28A C33A C32A 0.0 . .
C29A C28A C6 N4 143.3(7) . .
C29A C28A C6 C5 -18.3(10) . .
C29A C30A C31A C32A 0.0 . .
C30A C31A C32A C33A 0.0 . .
C31A C32A C33A C28A 0.0 . .
C33A C28A C29A C30A 0.0 . .
C33A C28A C6 N4 -37.9(10) . .
C33A C28A C6 C5 160.6(6) . .
C22B C27B C26B C25B 0.0 . .
C27B C22B C23B C24B 0.0 . .
C27B C22B C4 N3 47.1(10) . .
C27B C22B C4 C5 -100.8(10) . .
C27B C26B C25B C24B 0.0 . .
C26B C25B C24B C23B 0.0 . .
C25B C24B C23B C22B 0.0 . .
C23B C22B C27B C26B 0.0 . .
C23B C22B C4 N3 -133.9(6) . .
C23B C22B C4 C5 78.2(9) . .
Cl2A C5 C4 N3 -163.8(4) . .
Cl2A C5 C4 C22A 23.9(7) . .
C6 C28B C29B C30B -177.8(6) . .
C6 C28B C33B C32B 177.8(6) . .
C6 C28A C29A C30A 178.8(11) . .
C6 C28A C33A C32A -178.9(10) . .
C6 C5 C4 N3 0.5(5) . .
C6 C5 C4 C22A -171.8(4) . .
C6 C5 C4 C22B 148.6(7) . .
C4 N3 N4 Cu3 -151.9(3) . .
C4 N3 N4 C6 1.0(4) . .
C4 C22A C27A C26A -179.1(4) . .
C4 C22A C23A C24A 179.0(4) . .
C4 C22B C27B C26B 178.9(11) . .
C4 C22B C23B C24B -179.1(9) . .
Cl2B C5 C4 N3 -179.5(4) . .
Cl2B C5 C4 C22B -31.5(10) . .
