#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:34:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703132.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_7703132
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         '2(C94.5 H75 Cl6 Cu6 N12 O6)'
_chemical_formula_sum            'C189 H150 Cl12 Cu12 N24 O12'
_chemical_formula_weight         4137.20
_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     direct
_audit_creation_date             2018-10-29
_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                 100.198(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.0602(6)
_cell_length_b                   16.4786(6)
_cell_length_c                   19.3166(4)
_cell_measurement_reflns_used    7980
_cell_measurement_temperature    120(14)
_cell_measurement_theta_max      29.0170
_cell_measurement_theta_min      3.6950
_cell_volume                     9104.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'XL (Sheldrick, 2018)'
_computing_structure_solution    'XS (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   49.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9396  -19.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00   10.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521  -77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00  -45.00   1.0000   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521 -178.0000   90.0000 40
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0091691000
_diffrn_orient_matrix_UB_12      -0.0307125000
_diffrn_orient_matrix_UB_13      -0.0195075000
_diffrn_orient_matrix_UB_21      0.0229533000
_diffrn_orient_matrix_UB_22      0.0144403000
_diffrn_orient_matrix_UB_23      0.0124225000
_diffrn_orient_matrix_UB_31      0.0019639000
_diffrn_orient_matrix_UB_32      -0.0265356000
_diffrn_orient_matrix_UB_33      0.0292456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17818
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.011
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.557
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+75.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6965
_reflns_number_total             8001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04263f2.cif
_cod_data_source_block           '[CuIIpz(OMe)]6+H2O+36H'
_cod_depositor_comments
'Adding full bibliography for 7703129--7703138.cif.'
_cod_original_cell_volume        9104.0(5)
_cod_database_code               7703132
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N Cu Cl'
_chemical_oxdiff_usercomment     cu6cl6+H2O+36H
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C46B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C46B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C30A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1A) = Uanis(O1B)
Uanis(C28B) = Uanis(C28A)
Uanis(C33B) = Uanis(C33A)
Uanis(C32B) = Uanis(C32A)
Uanis(C31B) = Uanis(C31A)
Uanis(C30B) = Uanis(C30A)
Uanis(C29B) = Uanis(C29A)
Uanis(O3A) = Uanis(O3B)
3. Others
 Fixed Sof: O1A(0.25) H1A(0.25) C46B(0.75) H46A(0.75) H46B(0.75) H46C(0.75)
 C28B(0.75) C29B(0.75) H29B(0.75) C30B(0.75) H30B(0.75) C31B(0.75) H31B(0.75)
 C32B(0.75) H32B(0.75) C33B(0.75) H33B(0.75) O3B(0.5) C48B(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) O3A(0.5) H3A(0.5) O1B(0.75) C28A(0.25) C29A(0.25)
 H29A(0.25) C30A(0.25) H30A(0.25) C31A(0.25) H31A(0.25) C32A(0.25) H32A(0.25)
 C33A(0.25) H33A(0.25)
4.a Riding coordinates:
 O3A(H3A)
4.b Free rotating group:
 O1A(H1A)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C39(H39), C21(H21), C12(H12), C18(H18), C35(H35), C17(H17),
 C36(H36), C20(H20), C11(H11), C15(H15), C13(H13), C14(H14), C37(H37), C41(H41),
  C38(H38), C45(H45), C43(H43), C42(H42), C44(H44), C29B(H29B), C30B(H30B),
 C31B(H31B), C32B(H32B), C33B(H33B), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C27(H27), C23(H23), C26(H26), C24(H24), C25(H25)
4.d Fitted hexagon refined as free rotating group:
 C28B(C29B,C30B,C31B,C32B,C33B), C28A(C29A,C30A,C31A,C32A,C33A)
4.e Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46B(H46A,H46B,H46C), C48B(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.10191(2) 0.32448(3) 0.22388(3) 0.02744(14) Uani 1 1 d . . . . .
Cu1 Cu 0.05320(2) 0.16835(3) 0.24754(3) 0.02597(14) Uani 1 1 d . . . . .
Cu3 Cu 0.04695(2) 0.48195(4) 0.22785(3) 0.03532(16) Uani 1 1 d . . . . .
Cl1 Cl -0.03027(4) -0.07135(8) 0.04514(7) 0.0442(3) Uani 1 1 d . . . . .
Cl3 Cl 0.22957(4) 0.54244(9) 0.39622(9) 0.0571(4) Uani 1 1 d . . . . .
Cl2 Cl 0.14481(7) 0.52760(15) 0.00030(10) 0.0955(7) Uani 1 1 d . . . . .
O1A O 0.0581(12) 0.250(2) 0.177(2) 0.0298(17) Uani 0.25 1 d . U P A 1
H1A H 0.0357 0.2754 0.1491 0.045 Uiso 0.25 1 d G . P A 1
O2 O 0.09490(10) 0.24799(18) 0.29648(14) 0.0303(7) Uani 1 1 d . . . . .
N2 N 0.01272(11) 0.0974(2) 0.18181(18) 0.0290(8) Uani 1 1 d . . . . .
N6 N 0.11109(12) 0.4807(2) 0.2810(2) 0.0323(8) Uani 1 1 d . . . . .
N5 N 0.13432(11) 0.4092(2) 0.28366(19) 0.0294(8) Uani 1 1 d . . . . .
C8 C 0.18043(14) 0.4981(3) 0.3473(3) 0.0365(11) Uani 1 1 d . . . . .
N1 N -0.03443(11) 0.1084(2) 0.17372(18) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.16117(16) -0.0548(3) 0.1671(3) 0.0423(12) Uani 1 1 d . . . . .
H19 H 0.1923 -0.0750 0.1752 0.051 Uiso 1 1 calc R . . . .
N4 N 0.07103(13) 0.4631(2) 0.1395(2) 0.0365(9) Uani 1 1 d . . . . .
N3 N 0.09990(12) 0.3985(2) 0.14264(19) 0.0338(8) Uani 1 1 d . . . . .
C5 C 0.11915(18) 0.4855(4) 0.0655(3) 0.0467(13) Uani 1 1 d . . . . .
C7 C 0.17728(14) 0.4183(3) 0.3236(2) 0.0317(10) Uani 1 1 d . . . . .
C39 C 0.21915(17) 0.3041(3) 0.2788(3) 0.0454(12) Uani 1 1 d . . . . .
H39 H 0.2025 0.3150 0.2328 0.055 Uiso 1 1 calc R . . . .
C10 C -0.10692(14) 0.0486(3) 0.1069(2) 0.0321(10) Uani 1 1 d . . . . .
C2 C -0.02117(15) 0.0067(3) 0.1049(2) 0.0310(9) Uani 1 1 d . . . . .
C34 C 0.21134(14) 0.3515(3) 0.3348(2) 0.0331(10) Uani 1 1 d . . . . .
C21 C 0.10756(15) 0.0572(3) 0.1471(2) 0.0354(10) Uani 1 1 d . . . . .
H21 H 0.1022 0.1137 0.1406 0.042 Uiso 1 1 calc R . . . .
C1 C -0.05544(14) 0.0530(3) 0.1269(2) 0.0295(9) Uani 1 1 d . . . . .
C12 C -0.17621(17) 0.0484(4) 0.0183(3) 0.0476(13) Uani 1 1 d . . . . .
H12 H -0.1904 0.0480 -0.0299 0.057 Uiso 1 1 calc R . . . .
C9 C 0.13851(14) 0.5366(3) 0.3194(3) 0.0343(10) Uani 1 1 d . . . . .
C16 C 0.06995(14) 0.0043(3) 0.1455(2) 0.0295(9) Uani 1 1 d . . . . .
C40 C 0.12289(16) 0.6211(3) 0.3244(3) 0.0426(12) Uani 1 1 d . . . . .
C18 C 0.12437(18) -0.1075(3) 0.1642(3) 0.0480(13) Uani 1 1 d . . . . .
H18 H 0.1299 -0.1642 0.1692 0.058 Uiso 1 1 calc R . . . .
C35 C 0.23660(16) 0.3347(3) 0.4018(3) 0.0428(12) Uani 1 1 d . . . . .
H35 H 0.2318 0.3666 0.4409 0.051 Uiso 1 1 calc R . . . .
C3 C 0.02178(14) 0.0348(3) 0.1412(2) 0.0290(9) Uani 1 1 d . . . . .
C17 C 0.07886(16) -0.0777(3) 0.1538(3) 0.0402(11) Uani 1 1 d . . . . .
H17 H 0.0535 -0.1145 0.1524 0.048 Uiso 1 1 calc R . . . .
C36 C 0.26869(18) 0.2716(4) 0.4113(3) 0.0565(15) Uani 1 1 d . . . . .
H36 H 0.2857 0.2604 0.4571 0.068 Uiso 1 1 calc R . . . .
C20 C 0.15315(16) 0.0268(3) 0.1585(2) 0.0404(11) Uani 1 1 d . . . . .
H20 H 0.1788 0.0630 0.1602 0.049 Uiso 1 1 calc R . . . .
C11 C -0.12802(15) 0.0493(3) 0.0368(2) 0.0361(10) Uani 1 1 d . . . . .
H11 H -0.1093 0.0505 0.0011 0.043 Uiso 1 1 calc R . . . .
C4 C 0.12967(16) 0.4114(3) 0.0979(2) 0.0422(12) Uani 1 1 d . . . . .
C15 C -0.13468(16) 0.0457(4) 0.1583(2) 0.0439(12) Uani 1 1 d . . . . .
H15 H -0.1206 0.0433 0.2066 0.053 Uiso 1 1 calc R . . . .
C6 C 0.08225(18) 0.5167(3) 0.0920(2) 0.0399(11) Uani 1 1 d . . . . .
C13 C -0.20344(17) 0.0480(4) 0.0691(3) 0.0561(16) Uani 1 1 d . . . . .
H13 H -0.2365 0.0490 0.0561 0.067 Uiso 1 1 calc R . . . .
C14 C -0.18295(17) 0.0462(4) 0.1395(3) 0.0574(16) Uani 1 1 d . . . . .
H14 H -0.2019 0.0454 0.1748 0.069 Uiso 1 1 calc R . . . .
C37 C 0.27608(19) 0.2257(4) 0.3562(4) 0.0610(16) Uani 1 1 d . . . . .
H37 H 0.2984 0.1831 0.3634 0.073 Uiso 1 1 calc R . . . .
C41 C 0.13531(19) 0.6668(4) 0.3850(4) 0.0598(16) Uani 1 1 d . . . . .
H41 H 0.1545 0.6434 0.4250 0.072 Uiso 1 1 calc R . . . .
C38 C 0.2513(2) 0.2405(4) 0.2896(4) 0.0637(16) Uani 1 1 d . . . . .
H38 H 0.2562 0.2075 0.2512 0.076 Uiso 1 1 calc R . . . .
C45 C 0.0942(2) 0.6558(4) 0.2669(3) 0.0579(15) Uani 1 1 d . . . . .
H45 H 0.0855 0.6253 0.2249 0.070 Uiso 1 1 calc R . . . .
C43 C 0.0919(3) 0.7804(4) 0.3307(4) 0.072(2) Uani 1 1 d . . . . .
H43 H 0.0819 0.8351 0.3327 0.087 Uiso 1 1 calc R . . . .
C47 C 0.1127(2) 0.2521(4) 0.3696(3) 0.0563(16) Uani 1 1 d . . . . .
H47A H 0.1436 0.2264 0.3795 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.0914 0.2238 0.3955 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.1154 0.3091 0.3844 0.084 Uiso 1 1 calc GR . . . .
C42 C 0.1202(2) 0.7461(4) 0.3881(4) 0.075(2) Uani 1 1 d . . . . .
H42 H 0.1293 0.7770 0.4298 0.090 Uiso 1 1 calc R . . . .
C44 C 0.0782(3) 0.7353(4) 0.2706(4) 0.0733(19) Uani 1 1 d . . . . .
H44 H 0.0578 0.7582 0.2317 0.088 Uiso 1 1 calc R . . . .
C46B C 0.0335(3) 0.2480(5) 0.1084(4) 0.063(2) Uani 0.75 1 d . U P A 2
H46A H 0.0023 0.2607 0.1180 0.095 Uiso 0.75 1 calc GR . P A 2
H46B H 0.0323 0.1973 0.0817 0.095 Uiso 0.75 1 calc GR . P A 2
H46C H 0.0441 0.2921 0.0809 0.095 Uiso 0.75 1 calc GR . P A 2
C28B C 0.04979(17) 0.5880(3) 0.0731(3) 0.050(2) Uani 0.75 1 d . . P B 2
C29B C 0.06891(18) 0.6646(3) 0.0677(3) 0.071(3) Uani 0.75 1 d G . P B 2
H29B H 0.1019 0.6711 0.0736 0.085 Uiso 0.75 1 calc R . P B 2
C30B C 0.0398(3) 0.7318(2) 0.0538(4) 0.084(3) Uani 0.75 1 d G . P B 2
H30B H 0.0529 0.7841 0.0502 0.101 Uiso 0.75 1 calc R . P B 2
C31B C -0.0084(2) 0.7224(3) 0.0453(5) 0.144(6) Uani 0.75 1 d G . P B 2
H31B H -0.0283 0.7683 0.0358 0.172 Uiso 0.75 1 calc R . P B 2
C32B C -0.02751(17) 0.6458(4) 0.0506(4) 0.102(4) Uani 0.75 1 d G . P B 2
H32B H -0.0605 0.6394 0.0448 0.122 Uiso 0.75 1 calc R . P B 2
C33B C 0.00158(18) 0.5786(3) 0.0645(3) 0.062(2) Uani 0.75 1 d G . P B 2
H33B H -0.0115 0.5263 0.0682 0.075 Uiso 0.75 1 calc R . P B 2
O3B O -0.0177(4) 0.4653(5) 0.1870(6) 0.0391(17) Uani 0.5 1 d . U P C 2
C48B C -0.0378(5) 0.4331(11) 0.1219(7) 0.086(4) Uani 0.5 1 d . U P C 2
H48A H -0.0162 0.4397 0.0887 0.128 Uiso 0.5 1 calc GR . P C 2
H48B H -0.0671 0.4618 0.1041 0.128 Uiso 0.5 1 calc GR . P C 2
H48C H -0.0443 0.3753 0.1272 0.128 Uiso 0.5 1 calc GR . P C 2
O3A O -0.0181(4) 0.4990(5) 0.1959(6) 0.0391(17) Uani 0.5 1 d . . P C 1
H3A H -0.0364 0.5275 0.1646 0.059 Uiso 0.5 1 d R . P C 1
O1B O 0.0655(3) 0.2393(6) 0.1736(7) 0.0298(17) Uani 0.75 1 d . U P A 2
C28A C 0.0727(6) 0.6026(8) 0.0792(10) 0.050(2) Uani 0.25 1 d . . P B 1
C29A C 0.1035(5) 0.6576(10) 0.0575(10) 0.071(3) Uani 0.25 1 d G . P B 1
H29A H 0.1343 0.6411 0.0539 0.085 Uiso 0.25 1 calc R . P B 1
C30A C 0.0892(7) 0.7369(9) 0.0411(12) 0.084(3) Uani 0.25 1 d G U P B 1
H30A H 0.1102 0.7745 0.0262 0.101 Uiso 0.25 1 calc R . P B 1
C31A C 0.0441(8) 0.7611(10) 0.0463(15) 0.144(6) Uani 0.25 1 d G . P B 1
H31A H 0.0343 0.8153 0.0351 0.172 Uiso 0.25 1 calc R . P B 1
C32A C 0.0133(6) 0.7060(13) 0.0680(15) 0.102(4) Uani 0.25 1 d G . P B 1
H32A H -0.0175 0.7226 0.0716 0.122 Uiso 0.25 1 calc R . P B 1
C33A C 0.0276(6) 0.6268(12) 0.0845(11) 0.062(2) Uani 0.25 1 d G . P B 1
H33A H 0.0066 0.5892 0.0993 0.075 Uiso 0.25 1 calc R . P B 1
C22 C 0.1687(2) 0.3569(4) 0.0926(3) 0.0610(17) Uani 1 1 d . . . . .
C27 C 0.1611(3) 0.2767(4) 0.0857(3) 0.0690(18) Uani 1 1 d . . . . .
H27 H 0.1305 0.2553 0.0836 0.083 Uiso 1 1 calc R . . . .
C23 C 0.2140(2) 0.3882(5) 0.0966(4) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.2189 0.4451 0.1010 0.097 Uiso 1 1 calc R . . . .
C26 C 0.1999(3) 0.2236(6) 0.0815(5) 0.095(3) Uani 1 1 d . . . . .
H26 H 0.1954 0.1666 0.0768 0.114 Uiso 1 1 calc R . . . .
C24 C 0.2516(3) 0.3375(6) 0.0942(5) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.2826 0.3578 0.0991 0.123 Uiso 1 1 calc R . . . .
C25 C 0.2419(3) 0.2558(6) 0.0843(5) 0.110(4) Uani 1 1 d . . . . .
H25 H 0.2670 0.2206 0.0792 0.132 Uiso 1 1 calc 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'
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
O1A Cu2 O2 77.1(13) . .
O1A Cu2 N5 165.8(11) . .
O1A Cu2 N3 95.4(13) . .
O2 Cu2 N5 98.07(14) . .
O2 Cu2 N3 171.70(14) . .
N5 Cu2 N3 88.38(16) . .
O1B Cu2 O2 76.7(4) . .
O1B Cu2 N5 173.1(4) . .
O1B Cu2 N3 96.5(4) . .
O1A Cu1 N2 93.9(11) . .
O1A Cu1 N1 163.0(10) . 2
O2 Cu1 O1A 75.7(11) . .
O2 Cu1 N2 169.35(14) . .
O2 Cu1 N1 101.52(13) . 2
O2 Cu1 O1B 76.5(4) . .
N2 Cu1 N1 89.12(15) . 2
O1B Cu1 N2 92.9(4) . .
O1B Cu1 N1 171.6(3) . 2
N6 Cu3 Cu3 132.71(11) . 2
N6 Cu3 N4 90.08(15) . .
N6 Cu3 O3B 94.1(3) . 2
N4 Cu3 Cu3 136.36(11) . 2
N4 Cu3 O3B 162.6(3) . 2
O3B Cu3 Cu3 39.2(3) 2 2
O3B Cu3 Cu3 41.1(3) . 2
O3B Cu3 N6 168.8(3) . .
O3B Cu3 N4 95.3(4) . .
O3B Cu3 O3B 78.0(5) . 2
O3A Cu3 Cu3 36.0(4) . 2
O3A Cu3 Cu3 37.5(4) 2 2
O3A Cu3 N6 96.2(4) 2 .
O3A Cu3 N6 165.5(3) . .
O3A Cu3 N4 103.1(4) . .
O3A Cu3 N4 173.7(4) 2 .
O3A Cu3 O3A 70.7(6) 2 .
Cu2 O1A Cu1 103.8(19) . .
Cu2 O1A H1A 110.9 . .
Cu1 O1A H1A 128.3 . .
Cu1 O2 Cu2 103.20(12) . .
C47 O2 Cu2 128.9(3) . .
C47 O2 Cu1 127.7(3) . .
N1 N2 Cu1 118.1(3) . .
C3 N2 Cu1 132.6(3) . .
C3 N2 N1 109.3(3) . .
N5 N6 Cu3 116.8(3) . .
C9 N6 Cu3 133.9(3) . .
C9 N6 N5 109.3(3) . .
N6 N5 Cu2 114.6(2) . .
N6 N5 C7 109.2(4) . .
C7 N5 Cu2 135.9(3) . .
C7 C8 Cl3 125.4(4) . .
C7 C8 C9 107.6(4) . .
C9 C8 Cl3 126.8(4) . .
N2 N1 Cu1 112.8(2) . 2
C1 N1 Cu1 134.5(3) . 2
C1 N1 N2 108.2(3) . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.1(4) . .
C20 C19 H19 119.9 . .
N3 N4 Cu3 113.3(3) . .
N3 N4 C6 108.8(4) . .
C6 N4 Cu3 130.3(3) . .
N4 N3 Cu2 116.9(3) . .
C4 N3 Cu2 132.5(3) . .
C4 N3 N4 108.2(4) . .
C4 C5 Cl2 126.8(4) . .
C6 C5 Cl2 126.4(4) . .
C6 C5 C4 106.7(4) . .
N5 C7 C8 107.0(4) . .
N5 C7 C34 122.0(4) . .
C8 C7 C34 131.0(4) . .
C34 C39 H39 119.8 . .
C34 C39 C38 120.4(5) . .
C38 C39 H39 119.8 . .
C11 C10 C1 120.5(4) . .
C11 C10 C15 119.2(4) . .
C15 C10 C1 120.3(4) . .
C1 C2 Cl1 126.0(3) . .
C1 C2 C3 107.0(4) . .
C3 C2 Cl1 127.1(3) . .
C39 C34 C7 120.4(4) . .
C39 C34 C35 118.6(5) . .
C35 C34 C7 120.9(4) . .
C16 C21 H21 120.1 . .
C16 C21 C20 119.8(5) . .
C20 C21 H21 120.1 . .
N1 C1 C10 121.6(4) . .
N1 C1 C2 108.3(4) . .
C2 C1 C10 130.1(4) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C13 C12 C11 120.3(4) . .
N6 C9 C8 106.9(4) . .
N6 C9 C40 121.5(4) . .
C8 C9 C40 131.6(4) . .
C21 C16 C3 121.3(4) . .
C17 C16 C21 118.7(4) . .
C17 C16 C3 119.8(4) . .
C41 C40 C9 122.1(5) . .
C41 C40 C45 118.9(5) . .
C45 C40 C9 119.0(5) . .
C19 C18 H18 120.1 . .
C19 C18 C17 119.9(5) . .
C17 C18 H18 120.1 . .
C34 C35 H35 119.9 . .
C36 C35 C34 120.2(5) . .
C36 C35 H35 119.9 . .
N2 C3 C2 107.2(4) . .
N2 C3 C16 120.6(4) . .
C2 C3 C16 132.0(4) . .
C16 C17 C18 121.1(5) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C35 C36 H36 119.7 . .
C37 C36 C35 120.7(5) . .
C37 C36 H36 119.7 . .
C19 C20 C21 120.5(5) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C10 C11 H11 119.9 . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.9 . .
N3 C4 C5 108.4(4) . .
N3 C4 C22 122.9(4) . .
C5 C4 C22 128.5(5) . .
C10 C15 H15 119.9 . .
C14 C15 C10 120.1(4) . .
C14 C15 H15 119.9 . .
N4 C6 C5 107.9(4) . .
N4 C6 C28B 117.1(4) . .
N4 C6 C28A 133.4(9) . .
C5 C6 C28B 134.4(5) . .
C5 C6 C28A 116.2(8) . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.2(5) . .
C14 C13 H13 119.9 . .
C15 C14 H14 120.1 . .
C13 C14 C15 119.8(5) . .
C13 C14 H14 120.1 . .
C36 C37 H37 119.8 . .
C36 C37 C38 120.4(5) . .
C38 C37 H37 119.8 . .
C40 C41 H41 119.6 . .
C42 C41 C40 120.8(6) . .
C42 C41 H41 119.6 . .
C39 C38 H38 120.1 . .
C37 C38 C39 119.7(6) . .
C37 C38 H38 120.1 . .
C40 C45 H45 119.9 . .
C40 C45 C44 120.2(6) . .
C44 C45 H45 119.9 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C44 C43 C42 119.9(6) . .
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 . .
C41 C42 H42 120.0 . .
C43 C42 C41 120.1(7) . .
C43 C42 H42 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 C45 120.0(7) . .
C43 C44 H44 120.0 . .
H46A C46B H46B 109.5 . .
H46A C46B H46C 109.5 . .
H46B C46B H46C 109.5 . .
O1B C46B H46A 109.5 . .
O1B C46B H46B 109.5 . .
O1B C46B H46C 109.5 . .
C29B C28B C6 118.9(4) . .
C29B C28B C33B 120.0 . .
C33B C28B C6 121.0(4) . .
C28B C29B H29B 120.0 . .
C30B C29B C28B 120.0 . .
C30B C29B H29B 120.0 . .
C29B C30B H30B 120.0 . .
C29B C30B C31B 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 . .
Cu3 O3B Cu3 99.7(5) . 2
C48B O3B Cu3 128.5(9) . 2
C48B O3B Cu3 130.4(9) . .
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 . .
Cu3 O3A Cu3 106.6(6) 2 .
Cu3 O3A H3A 109.4 2 .
Cu3 O3A H3A 138.9 . .
Cu2 O1B Cu1 103.1(6) . .
C46B O1B Cu2 125.9(8) . .
C46B O1B Cu1 122.4(8) . .
C29A C28A C6 124.9(11) . .
C29A C28A C33A 120.0 . .
C33A C28A C6 114.9(11) . .
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 . .
C32A C31A C30A 120.0 . .
C32A C31A H31A 120.0 . .
C31A C32A H32A 120.0 . .
C31A C32A C33A 120.0 . .
C33A C32A H32A 120.0 . .
C28A C33A H33A 120.0 . .
C32A C33A C28A 120.0 . .
C32A C33A H33A 120.0 . .
C27 C22 C4 119.7(6) . .
C27 C22 C23 120.2(6) . .
C23 C22 C4 120.1(6) . .
C22 C27 H27 120.4 . .
C22 C27 C26 119.3(7) . .
C26 C27 H27 120.4 . .
C22 C23 H23 119.5 . .
C24 C23 C22 121.0(8) . .
C24 C23 H23 119.5 . .
C27 C26 H26 120.7 . .
C25 C26 C27 118.6(9) . .
C25 C26 H26 120.7 . .
C23 C24 H24 121.6 . .
C25 C24 C23 116.7(8) . .
C25 C24 H24 121.6 . .
C26 C25 C24 124.1(8) . .
C26 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O1A 1.88(4) .
Cu2 O2 1.923(3) .
Cu2 N5 1.945(4) .
Cu2 N3 1.980(4) .
Cu2 O1B 1.916(11) .
Cu1 O1A 1.95(4) .
Cu1 O2 1.918(3) .
Cu1 N2 1.958(3) .
Cu1 N1 1.970(4) 2
Cu1 O1B 1.928(13) .
Cu3 Cu3 3.0010(10) 2
Cu3 N6 1.962(3) .
Cu3 N4 1.980(4) .
Cu3 O3B 1.924(11) .
Cu3 O3B 2.001(11) 2
Cu3 O3A 1.904(11) .
Cu3 O3A 1.839(12) 2
Cl1 C2 1.718(4) .
Cl3 C8 1.729(4) .
Cl2 C5 1.719(5) .
O1A H1A 0.8702 .
O2 C47 1.418(5) .
N2 N1 1.364(5) .
N2 C3 1.349(5) .
N6 N5 1.354(5) .
N6 C9 1.351(6) .
N5 C7 1.355(5) .
C8 C7 1.389(7) .
C8 C9 1.394(6) .
N1 Cu1 1.970(4) 2
N1 C1 1.352(5) .
C19 H19 0.9500 .
C19 C18 1.370(7) .
C19 C20 1.371(7) .
N4 N3 1.351(5) .
N4 C6 1.354(6) .
N3 C4 1.343(6) .
C5 C4 1.383(7) .
C5 C6 1.368(7) .
C7 C34 1.470(6) .
C39 H39 0.9500 .
C39 C34 1.385(7) .
C39 C38 1.397(8) .
C10 C1 1.479(6) .
C10 C11 1.385(6) .
C10 C15 1.386(6) .
C2 C1 1.379(6) .
C2 C3 1.398(6) .
C34 C35 1.398(7) .
C21 H21 0.9500 .
C21 C16 1.394(6) .
C21 C20 1.397(6) .
C12 H12 0.9500 .
C12 C11 1.383(6) .
C12 C13 1.365(7) .
C9 C40 1.473(7) .
C16 C3 1.476(6) .
C16 C17 1.380(7) .
C40 C41 1.385(8) .
C40 C45 1.387(8) .
C18 H18 0.9500 .
C18 C17 1.391(7) .
C35 H35 0.9500 .
C35 C36 1.387(8) .
C17 H17 0.9500 .
C36 H36 0.9500 .
C36 C37 1.354(9) .
C20 H20 0.9500 .
C11 H11 0.9500 .
C4 C22 1.463(7) .
C15 H15 0.9500 .
C15 C14 1.386(7) .
C6 C28B 1.511(6) .
C6 C28A 1.455(14) .
C13 H13 0.9500 .
C13 C14 1.384(7) .
C14 H14 0.9500 .
C37 H37 0.9500 .
C37 C38 1.380(9) .
C41 H41 0.9500 .
C41 C42 1.383(9) .
C38 H38 0.9500 .
C45 H45 0.9500 .
C45 C44 1.396(8) .
C43 H43 0.9500 .
C43 C42 1.378(10) .
C43 C44 1.377(10) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C42 H42 0.9500 .
C44 H44 0.9500 .
C46B H46A 0.9800 .
C46B H46B 0.9800 .
C46B H46C 0.9800 .
C46B O1B 1.434(14) .
C28B C29B 1.3900 .
C28B C33B 1.3900 .
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 .
O3B Cu3 2.001(11) 2
O3B C48B 1.394(17) .
C48B H48A 0.9800 .
C48B H48B 0.9800 .
C48B H48C 0.9800 .
O3A Cu3 1.839(12) 2
O3A H3A 0.8700 .
C28A C29A 1.3900 .
C28A C33A 1.3900 .
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 .
C22 C27 1.342(10) .
C22 C23 1.404(9) .
C27 H27 0.9500 .
C27 C26 1.440(10) .
C23 H23 0.9500 .
C23 C24 1.384(10) .
C26 H26 0.9500 .
C26 C25 1.325(12) .
C24 H24 0.9500 .
C24 C25 1.381(12) .
C25 H25 0.9500 .
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 C8 173.3(3) . .
Cu2 N5 C7 C34 -5.8(7) . .
Cu2 N3 C4 C5 -161.5(4) . .
Cu2 N3 C4 C22 13.1(8) . .
Cu1 N2 N1 Cu1 -19.5(4) . 2
Cu1 N2 N1 C1 -179.4(3) . .
Cu1 N2 C3 C2 179.9(3) . .
Cu1 N2 C3 C16 4.7(6) . .
Cu1 N1 C1 C10 26.0(7) 2 .
Cu1 N1 C1 C2 -154.0(3) 2 .
Cu3 N6 N5 Cu2 7.4(4) . .
Cu3 N6 N5 C7 -178.4(3) . .
Cu3 N6 C9 C8 177.3(3) . .
Cu3 N6 C9 C40 -4.4(7) . .
Cu3 N4 N3 Cu2 12.2(4) . .
Cu3 N4 N3 C4 -152.2(3) . .
Cu3 N4 C6 C5 146.1(4) . .
Cu3 N4 C6 C28B -41.4(6) . .
Cu3 N4 C6 C28A -14.6(12) . .
Cl1 C2 C1 N1 -179.6(3) . .
Cl1 C2 C1 C10 0.5(7) . .
Cl1 C2 C3 N2 179.1(3) . .
Cl1 C2 C3 C16 -6.4(8) . .
Cl3 C8 C7 N5 -176.0(3) . .
Cl3 C8 C7 C34 3.0(8) . .
Cl3 C8 C9 N6 175.7(4) . .
Cl3 C8 C9 C40 -2.3(8) . .
Cl2 C5 C4 N3 -176.2(4) . .
Cl2 C5 C4 C22 9.6(9) . .
Cl2 C5 C6 N4 176.6(4) . .
Cl2 C5 C6 C28B 6.0(9) . .
Cl2 C5 C6 C28A -18.9(11) . .
O2 Cu2 O1A Cu1 -3.3(11) . .
N2 N1 C1 C10 179.6(4) . .
N2 N1 C1 C2 -0.3(5) . .
N6 N5 C7 C8 0.8(5) . .
N6 N5 C7 C34 -178.3(4) . .
N6 C9 C40 C41 145.8(5) . .
N6 C9 C40 C45 -33.1(7) . .
N5 Cu2 O1A Cu1 -75(5) . .
N5 N6 C9 C8 -0.2(5) . .
N5 N6 C9 C40 178.1(4) . .
N5 C7 C34 C39 45.4(6) . .
N5 C7 C34 C35 -134.9(5) . .
C8 C7 C34 C39 -133.5(5) . .
C8 C7 C34 C35 46.3(7) . .
C8 C9 C40 C41 -36.4(8) . .
C8 C9 C40 C45 144.6(6) . .
N1 N2 C3 C2 1.5(5) . .
N1 N2 C3 C16 -173.7(4) . .
C19 C18 C17 C16 0.8(8) . .
N4 N3 C4 C5 -0.4(6) . .
N4 N3 C4 C22 174.2(5) . .
N4 C6 C28B C29B 136.9(4) . .
N4 C6 C28B C33B -39.9(6) . .
N4 C6 C28A C29A 144.0(10) . .
N4 C6 C28A C33A -41.3(16) . .
N3 Cu2 O1A Cu1 -179.7(12) . .
N3 N4 C6 C5 -0.7(5) . .
N3 N4 C6 C28B 171.7(4) . .
N3 N4 C6 C28A -161.4(11) . .
N3 C4 C22 C27 49.6(8) . .
N3 C4 C22 C23 -128.8(6) . .
C5 C4 C22 C27 -137.0(6) . .
C5 C4 C22 C23 44.6(9) . .
C5 C6 C28B C29B -53.1(8) . .
C5 C6 C28B C33B 130.0(6) . .
C5 C6 C28A C29A -15.5(15) . .
C5 C6 C28A C33A 159.2(10) . .
C7 C8 C9 N6 0.7(5) . .
C7 C8 C9 C40 -177.3(5) . .
C7 C34 C35 C36 -179.8(4) . .
C39 C34 C35 C36 -0.1(7) . .
C10 C15 C14 C13 1.3(10) . .
C34 C39 C38 C37 -1.2(9) . .
C34 C35 C36 C37 0.2(8) . .
C21 C16 C3 N2 -44.6(6) . .
C21 C16 C3 C2 141.6(5) . .
C21 C16 C17 C18 0.5(7) . .
C1 C10 C11 C12 -177.5(5) . .
C1 C10 C15 C14 176.4(5) . .
C1 C2 C3 N2 -1.7(5) . .
C1 C2 C3 C16 172.7(5) . .
C12 C13 C14 C15 0.7(11) . .
C9 N6 N5 Cu2 -174.6(3) . .
C9 N6 N5 C7 -0.4(5) . .
C9 C8 C7 N5 -0.9(5) . .
C9 C8 C7 C34 178.1(4) . .
C9 C40 C41 C42 179.9(5) . .
C9 C40 C45 C44 178.8(5) . .
C16 C21 C20 C19 0.8(7) . .
C40 C41 C42 C43 0.9(10) . .
C40 C45 C44 C43 1.9(10) . .
C18 C19 C20 C21 0.5(8) . .
C35 C36 C37 C38 -0.8(9) . .
C3 N2 N1 Cu1 159.1(3) . 2
C3 N2 N1 C1 -0.8(5) . .
C3 C2 C1 N1 1.2(5) . .
C3 C2 C1 C10 -178.7(4) . .
C3 C16 C17 C18 -174.3(4) . .
C17 C16 C3 N2 130.0(5) . .
C17 C16 C3 C2 -43.8(7) . .
C36 C37 C38 C39 1.3(10) . .
C20 C19 C18 C17 -1.3(8) . .
C20 C21 C16 C3 173.4(4) . .
C20 C21 C16 C17 -1.3(7) . .
C11 C10 C1 N1 128.0(5) . .
C11 C10 C1 C2 -52.1(7) . .
C11 C10 C15 C14 -2.1(8) . .
C11 C12 C13 C14 -1.8(10) . .
C4 C5 C6 N4 0.5(6) . .
C4 C5 C6 C28B -170.1(5) . .
C4 C5 C6 C28A 164.9(9) . .
C4 C22 C27 C26 -179.1(6) . .
C4 C22 C23 C24 177.7(7) . .
C15 C10 C1 N1 -50.5(7) . .
C15 C10 C1 C2 129.4(6) . .
C15 C10 C11 C12 1.0(8) . .
C6 N4 N3 Cu2 165.1(3) . .
C6 N4 N3 C4 0.7(5) . .
C6 C5 C4 N3 0.0(6) . .
C6 C5 C4 C22 -174.2(6) . .
C6 C28B C29B C30B -176.8(6) . .
C6 C28B C33B C32B 176.8(6) . .
C6 C28A C29A C30A 174.5(18) . .
C6 C28A C33A C32A -175.0(17) . .
C13 C12 C11 C10 1.0(9) . .
C41 C40 C45 C44 -0.2(9) . .
C38 C39 C34 C7 -179.7(5) . .
C38 C39 C34 C35 0.6(8) . .
C45 C40 C41 C42 -1.1(9) . .
C42 C43 C44 C45 -2.2(11) . .
C44 C43 C42 C41 0.8(11) . .
C28B C29B C30B C31B 0.0 . .
C29B C28B C33B C32B 0.0 . .
C29B C30B C31B C32B 0.0 . .
C30B C31B C32B C33B 0.0 . .
C31B C32B C33B C28B 0.0 . .
C33B C28B C29B C30B 0.0 . .
C28A C29A C30A C31A 0.0 . .
C29A C28A C33A C32A 0.0 . .
C29A C30A C31A C32A 0.0 . .
C30A C31A C32A C33A 0.0 . .
C31A C32A C33A C28A 0.0 . .
C33A C28A C29A C30A 0.0 . .
C22 C27 C26 C25 -0.3(12) . .
C22 C23 C24 C25 3.0(13) . .
C27 C22 C23 C24 -0.6(11) . .
C27 C26 C25 C24 3.0(15) . .
C23 C22 C27 C26 -0.8(10) . .
C23 C24 C25 C26 -4.3(16) . .
