#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:07:21 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303684 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/09/7250981.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_7250981
loop_
_publ_author_name
'Phan, Vo Quang Huy'
'Watson, Brandon T.'
'Noonikara-Poyil, Anurag'
'Duran, Katrina'
'Patterson, Monika R.'
'Dias, H. V. Rasika'
_publ_section_title
;
 Multinuclear copper(i) and silver(i) pyrazolates decorated with adamantyl
 substituents
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6987
_journal_page_last               6999
_journal_paper_doi               10.1039/D5CE00912J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C96 H144 Cu6 N12 O6, 9(C H2 Cl2)'
_chemical_formula_sum            'C105 H162 Cl18 Cu6 N12 O6'
_chemical_formula_weight         2707.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.016(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9340(10)
_cell_length_b                   18.0330(6)
_cell_length_c                   23.2794(8)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.26
_cell_volume                     11922.6(7)
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker ApexII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with PHOTON II'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Bruker ApexII'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            92059
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         16711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+55.8777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14242
_reflns_number_total             16711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00912j2.cif
_cod_data_source_block           hrd28_0m_a
_cod_depositor_comments
'Adding full bibliography for 7250974--7250981.cif.'
_cod_database_code               7250981
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.590
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H53A(0.5) H53B(0.5)
3.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9), C11(H11), C14(H14), C20(H20), C25(H25), C27(H27), C30(H30),
 C36(H36), C41(H41), C43(H43), C46(H46)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B),
 C16(H16A,H16B), C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B),
  C31(H31A,H31B), C32(H32A,H32B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,
 H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C18(H18), C34(H34)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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
Cu1 Cu 0.19903(2) 0.64539(2) 0.56858(2) 0.00800(5) Uani 1 1 d . . . . .
Cu2 Cu 0.30685(2) 0.60700(2) 0.57486(2) 0.00822(5) Uani 1 1 d . . . . .
Cu3 Cu 0.35850(2) 0.72064(2) 0.50737(2) 0.00784(5) Uani 1 1 d . . . . .
O1 O 0.26025(6) 0.64154(9) 0.61808(7) 0.0118(3) Uani 1 1 d . . . . .
O2 O 0.34027(6) 0.61748(9) 0.51097(7) 0.0114(3) Uani 1 1 d . . . . .
O3 O 0.34225(6) 0.82397(9) 0.50247(7) 0.0130(3) Uani 1 1 d . . . . .
N1 N 0.21550(6) 0.54990(10) 0.53678(8) 0.0097(3) Uani 1 1 d . . . . .
N2 N 0.26195(6) 0.52891(10) 0.54232(8) 0.0093(3) Uani 1 1 d . . . . .
N3 N 0.35787(6) 0.66463(10) 0.62072(8) 0.0103(3) Uani 1 1 d . . . . .
N4 N 0.38297(6) 0.71274(10) 0.59225(8) 0.0098(3) Uani 1 1 d . . . . .
N5 N 0.35501(6) 0.72461(10) 0.42254(8) 0.0093(3) Uani 1 1 d . . . . .
N6 N 0.33184(6) 0.78093(10) 0.38818(8) 0.0093(3) Uani 1 1 d . . . . .
C1 C 0.18806(8) 0.49428(12) 0.51136(9) 0.0105(4) Uani 1 1 d . . . . .
C2 C 0.21668(8) 0.43639(12) 0.50008(9) 0.0117(4) Uani 1 1 d . . . . .
H2A H 0.206721 0.390239 0.482235 0.014 Uiso 1 1 calc R U . . .
C3 C 0.26312(8) 0.45953(11) 0.52022(9) 0.0104(4) Uani 1 1 d . . . . .
C4 C 0.13504(8) 0.49739(12) 0.50187(10) 0.0135(4) Uani 1 1 d . . . . .
H4 H 0.124245 0.540606 0.475824 0.016 Uiso 1 1 calc R U . . .
C5 C 0.11857(9) 0.50947(16) 0.55963(12) 0.0230(5) Uani 1 1 d . . . . .
H5A H 0.130967 0.469831 0.587072 0.034 Uiso 1 1 calc R U . . .
H5B H 0.084080 0.508862 0.552706 0.034 Uiso 1 1 calc R U . . .
H5C H 0.130075 0.557492 0.576202 0.034 Uiso 1 1 calc R U . . .
C6 C 0.11315(9) 0.42736(15) 0.47137(13) 0.0244(5) Uani 1 1 d . . . . .
H6A H 0.123323 0.421653 0.433805 0.037 Uiso 1 1 calc R U . . .
H6B H 0.078751 0.431305 0.464608 0.037 Uiso 1 1 calc R U . . .
H6C H 0.123303 0.384158 0.496108 0.037 Uiso 1 1 calc R U . . .
C7 C 0.30703(8) 0.41395(12) 0.52045(10) 0.0113(4) Uani 1 1 d . . . . .
C8 C 0.32399(8) 0.42102(13) 0.46178(10) 0.0155(4) Uani 1 1 d . . . . .
H8A H 0.298172 0.406967 0.429232 0.019 Uiso 1 1 calc R U . . .
H8B H 0.332699 0.473165 0.455816 0.019 Uiso 1 1 calc R U . . .
C9 C 0.36686(9) 0.37043(14) 0.46146(11) 0.0205(5) Uani 1 1 d . . . . .
H9 H 0.377426 0.375455 0.423173 0.025 Uiso 1 1 calc R U . . .
C10 C 0.35351(10) 0.28932(15) 0.47036(13) 0.0264(6) Uani 1 1 d . . . . .
H10A H 0.327728 0.273882 0.438239 0.032 Uiso 1 1 calc R U . . .
H10B H 0.380977 0.256810 0.469693 0.032 Uiso 1 1 calc R U . . .
C11 C 0.33763(9) 0.28156(13) 0.52929(13) 0.0212(5) Uani 1 1 d . . . . .
H11 H 0.328893 0.228814 0.535088 0.025 Uiso 1 1 calc R U . . .
C12 C 0.29475(8) 0.33148(12) 0.52904(12) 0.0175(5) Uani 1 1 d . . . . .
H12A H 0.283749 0.325817 0.566538 0.021 Uiso 1 1 calc R U . . .
H12B H 0.268873 0.315980 0.497056 0.021 Uiso 1 1 calc R U . . .
C13 C 0.34785(8) 0.43586(12) 0.57003(10) 0.0136(4) Uani 1 1 d . . . . .
H13A H 0.337662 0.431353 0.608135 0.016 Uiso 1 1 calc R U . . .
H13B H 0.356616 0.488199 0.565033 0.016 Uiso 1 1 calc R U . . .
C14 C 0.39085(8) 0.38572(13) 0.56980(11) 0.0172(4) Uani 1 1 d . . . . .
H14 H 0.417006 0.400952 0.602231 0.021 Uiso 1 1 calc R U . . .
C15 C 0.40698(9) 0.39340(14) 0.51131(12) 0.0205(5) Uani 1 1 d . . . . .
H15A H 0.434797 0.361491 0.511133 0.025 Uiso 1 1 calc R U . . .
H15B H 0.416098 0.445424 0.505691 0.025 Uiso 1 1 calc R U . . .
C16 C 0.37758(9) 0.30480(13) 0.57876(12) 0.0209(5) Uani 1 1 d . . . . .
H16A H 0.405266 0.272444 0.579062 0.025 Uiso 1 1 calc R U . . .
H16B H 0.367486 0.299469 0.616855 0.025 Uiso 1 1 calc R U . . .
C17 C 0.37681(8) 0.66511(13) 0.67803(10) 0.0142(4) Uani 1 1 d . . . . .
C18 C 0.41473(8) 0.71363(14) 0.68766(10) 0.0156(4) Uani 1 1 d . . . . .
H18 H 0.434488 0.724963 0.724091 0.019 Uiso 1 1 calc R U . . .
C19 C 0.41791(8) 0.74247(12) 0.63274(9) 0.0115(4) Uani 1 1 d . . . . .
C20 C 0.35869(9) 0.61509(16) 0.72065(10) 0.0210(5) Uani 1 1 d . . . . .
H20 H 0.323787 0.610435 0.708013 0.025 Uiso 1 1 calc R U . . .
C21 C 0.38045(12) 0.53789(16) 0.72001(12) 0.0299(6) Uani 1 1 d . . . . .
H21A H 0.373809 0.518166 0.680048 0.045 Uiso 1 1 calc R U . . .
H21B H 0.366901 0.504873 0.745852 0.045 Uiso 1 1 calc R U . . .
H21C H 0.414588 0.541159 0.733703 0.045 Uiso 1 1 calc R U . . .
C22 C 0.36910(10) 0.64741(17) 0.78241(11) 0.0260(6) Uani 1 1 d . . . . .
H22A H 0.403223 0.651951 0.795646 0.039 Uiso 1 1 calc R U . . .
H22B H 0.356239 0.614542 0.808993 0.039 Uiso 1 1 calc R U . . .
H22C H 0.354500 0.696467 0.782238 0.039 Uiso 1 1 calc R U . . .
C23 C 0.45509(8) 0.79469(12) 0.61934(10) 0.0122(4) Uani 1 1 d . . . . .
C24 C 0.50125(10) 0.7796(2) 0.66254(15) 0.0398(9) Uani 1 1 d . . . . .
H24A H 0.511139 0.727636 0.658172 0.048 Uiso 1 1 calc R U . . .
H24B H 0.496128 0.786128 0.703079 0.048 Uiso 1 1 calc R U . . .
C25 C 0.54050(10) 0.8326(2) 0.65152(16) 0.0446(10) Uani 1 1 d . . . . .
H25 H 0.570154 0.822382 0.680311 0.054 Uiso 1 1 calc R U . . .
C26 C 0.52476(16) 0.9127(2) 0.65841(16) 0.0556(12) Uani 1 1 d . . . . .
H26A H 0.519042 0.920444 0.698572 0.067 Uiso 1 1 calc R U . . .
H26B H 0.549824 0.947365 0.651999 0.067 Uiso 1 1 calc R U . . .
C27 C 0.47966(13) 0.92819(17) 0.6140(2) 0.0471(10) Uani 1 1 d . . . . .
H27 H 0.469741 0.980796 0.617805 0.056 Uiso 1 1 calc R U . . .
C28 C 0.44045(12) 0.87528(16) 0.62612(18) 0.0383(8) Uani 1 1 d . . . . .
H28A H 0.434896 0.883468 0.666300 0.046 Uiso 1 1 calc R U . . .
H28B H 0.410762 0.885786 0.598310 0.046 Uiso 1 1 calc R U . . .
C29 C 0.46472(12) 0.7841(2) 0.55749(13) 0.0373(8) Uani 1 1 d . . . . .
H29A H 0.435677 0.794404 0.528456 0.045 Uiso 1 1 calc R U . . .
H29B H 0.474134 0.732150 0.552327 0.045 Uiso 1 1 calc R U . . .
C30 C 0.50429(12) 0.8370(2) 0.54716(14) 0.0389(8) Uani 1 1 d . . . . .
H30 H 0.510169 0.829405 0.506608 0.047 Uiso 1 1 calc R U . . .
C31 C 0.54876(11) 0.82122(18) 0.59037(18) 0.0405(8) Uani 1 1 d . . . . .
H31A H 0.574112 0.854712 0.583025 0.049 Uiso 1 1 calc R U . . .
H31B H 0.558837 0.769470 0.585671 0.049 Uiso 1 1 calc R U . . .
C32 C 0.48872(11) 0.9152(2) 0.55331(17) 0.0472(10) Uani 1 1 d . . . . .
H32A H 0.459608 0.925028 0.524274 0.057 Uiso 1 1 calc R U . . .
H32B H 0.513375 0.949790 0.545518 0.057 Uiso 1 1 calc R U . . .
C33 C 0.37668(8) 0.68125(12) 0.38891(9) 0.0125(4) Uani 1 1 d . . . . .
C34 C 0.36777(8) 0.70855(13) 0.33215(10) 0.0148(4) Uani 1 1 d . . . . .
H34 H 0.378506 0.688431 0.299327 0.018 Uiso 1 1 calc R U . . .
C35 C 0.33992(8) 0.77142(12) 0.33297(9) 0.0114(4) Uani 1 1 d . . . . .
C36 C 0.40818(9) 0.61758(13) 0.41230(10) 0.0158(4) Uani 1 1 d . . . . .
H36 H 0.405366 0.608371 0.453850 0.019 Uiso 1 1 calc R U . . .
C37 C 0.39357(10) 0.54732(14) 0.37670(12) 0.0228(5) Uani 1 1 d . . . . .
H37A H 0.360268 0.536910 0.376308 0.034 Uiso 1 1 calc R U . . .
H37B H 0.412763 0.505504 0.394459 0.034 Uiso 1 1 calc R U . . .
H37C H 0.398310 0.554519 0.336498 0.034 Uiso 1 1 calc R U . . .
C38 C 0.45966(9) 0.63733(16) 0.41056(12) 0.0240(5) Uani 1 1 d . . . . .
H38A H 0.462496 0.649013 0.370265 0.036 Uiso 1 1 calc R U . . .
H38B H 0.479994 0.595091 0.424674 0.036 Uiso 1 1 calc R U . . .
H38C H 0.469254 0.680446 0.435627 0.036 Uiso 1 1 calc R U . . .
C39 C 0.32231(8) 0.82084(12) 0.28050(9) 0.0114(4) Uani 1 1 d . . . . .
C40 C 0.27137(8) 0.80072(12) 0.25128(10) 0.0138(4) Uani 1 1 d . . . . .
H40A H 0.269767 0.747585 0.240375 0.017 Uiso 1 1 calc R U . . .
H40B H 0.250133 0.809001 0.279341 0.017 Uiso 1 1 calc R U . . .
C41 C 0.25511(8) 0.84823(13) 0.19639(10) 0.0162(4) Uani 1 1 d . . . . .
H41 H 0.222039 0.834656 0.178206 0.019 Uiso 1 1 calc R U . . .
C42 C 0.28730(9) 0.83464(14) 0.15226(10) 0.0191(5) Uani 1 1 d . . . . .
H42A H 0.285881 0.781760 0.140634 0.023 Uiso 1 1 calc R U . . .
H42B H 0.276590 0.864923 0.116735 0.023 Uiso 1 1 calc R U . . .
C43 C 0.33783(9) 0.85547(14) 0.17996(10) 0.0178(5) Uani 1 1 d . . . . .
H43 H 0.358883 0.846277 0.151268 0.021 Uiso 1 1 calc R U . . .
C44 C 0.35397(8) 0.80775(13) 0.23461(10) 0.0157(4) Uani 1 1 d . . . . .
H44A H 0.386998 0.820093 0.252118 0.019 Uiso 1 1 calc R U . . .
H44B H 0.352727 0.754740 0.223354 0.019 Uiso 1 1 calc R U . . .
C45 C 0.32443(9) 0.90392(12) 0.29649(10) 0.0147(4) Uani 1 1 d . . . . .
H45A H 0.357098 0.917605 0.314601 0.018 Uiso 1 1 calc R U . . .
H45B H 0.304030 0.913724 0.325283 0.018 Uiso 1 1 calc R U . . .
C46 C 0.30790(9) 0.95135(13) 0.24124(10) 0.0174(5) Uani 1 1 d . . . . .
H46 H 0.309122 1.004996 0.252308 0.021 Uiso 1 1 calc R U . . .
C47 C 0.25706(9) 0.93022(13) 0.21366(10) 0.0179(5) Uani 1 1 d . . . . .
H47A H 0.236164 0.939312 0.241992 0.021 Uiso 1 1 calc R U . . .
H47B H 0.245974 0.961171 0.178605 0.021 Uiso 1 1 calc R U . . .
C48 C 0.34008(9) 0.93774(14) 0.19714(11) 0.0209(5) Uani 1 1 d . . . . .
H48A H 0.372856 0.951481 0.214734 0.025 Uiso 1 1 calc R U . . .
H48B H 0.329803 0.968761 0.161928 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24479(3) 0.58310(4) 0.40620(3) 0.02946(15) Uani 1 1 d . . . . .
Cl2 Cl 0.18942(3) 0.68670(4) 0.32594(3) 0.03038(15) Uani 1 1 d . . . . .
C49 C 0.24294(9) 0.63756(14) 0.34273(11) 0.0201(5) Uani 1 1 d . . . . .
H49A H 0.269572 0.672974 0.349119 0.024 Uiso 1 1 calc R U . . .
H49B H 0.246204 0.605129 0.309421 0.024 Uiso 1 1 calc R U . . .
Cl3 Cl 0.48928(3) 0.56954(5) 0.55068(3) 0.03612(17) Uani 1 1 d . . . . .
Cl4 Cl 0.50195(3) 0.55999(5) 0.67657(3) 0.03510(16) Uani 1 1 d . . . . .
C50 C 0.46076(9) 0.56451(15) 0.61069(11) 0.0219(5) Uani 1 1 d . . . . .
H50A H 0.440532 0.608723 0.611056 0.026 Uiso 1 1 calc R U . . .
H50B H 0.440364 0.520013 0.606904 0.026 Uiso 1 1 calc R U . . .
Cl5 Cl 0.45849(4) 0.86704(7) 0.38463(5) 0.0618(3) Uani 1 1 d . . . . .
Cl6 Cl 0.53892(3) 0.86699(7) 0.32702(5) 0.0624(3) Uani 1 1 d . . . . .
C51 C 0.48682(19) 0.8257(4) 0.3368(3) 0.100(2) Uani 1 1 d . . . . .
H51A H 0.465196 0.823592 0.298347 0.119 Uiso 1 1 calc R U . . .
H51B H 0.493826 0.773959 0.349845 0.119 Uiso 1 1 calc R U . . .
Cl7 Cl 0.28295(3) 0.40568(4) 0.70237(3) 0.03359(16) Uani 1 1 d . . . . .
Cl8 Cl 0.18718(4) 0.35231(5) 0.66345(5) 0.0567(3) Uani 1 1 d . . . . .
C52 C 0.22953(12) 0.41816(16) 0.65290(13) 0.0306(6) Uani 1 1 d . . . . .
H52A H 0.235202 0.414077 0.612406 0.037 Uiso 1 1 calc R U . . .
H52B H 0.217316 0.468553 0.657894 0.037 Uiso 1 1 calc R U . . .
Cl9 Cl 0.45129(4) 0.66818(7) 0.22103(4) 0.0581(3) Uani 1 1 d . . . . .
C53 C 0.500000 0.6145(3) 0.250000 0.0514(14) Uani 1 2 d S T P . .
H53A H 0.492081 0.582201 0.281111 0.062 Uiso 0.5 1 calc R U P . .
H53B H 0.507920 0.582202 0.218889 0.062 Uiso 0.5 1 calc R U P . .
H3 H 0.3365(11) 0.8385(17) 0.5280(14) 0.013(8) Uiso 1 1 d . . . . .
H2 H 0.3264(11) 0.6058(18) 0.4844(14) 0.019(8) Uiso 1 1 d . . . . .
H1 H 0.2690(11) 0.6772(18) 0.6323(13) 0.016(8) Uiso 1 1 d . . . . .
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
_geom_angle_publ_flag
O1 Cu1 O3 151.00(7) . 7_566 ?
O1 Cu1 N1 86.12(7) . . ?
O1 Cu1 N6 99.97(7) . 7_566 ?
O3 Cu1 N1 94.76(7) 7_566 . ?
O3 Cu1 N6 88.74(7) 7_566 7_566 ?
N1 Cu1 N6 160.62(7) . 7_566 ?
O1 Cu2 N2 87.48(7) . . ?
O1 Cu2 N3 94.23(7) . . ?
O2 Cu2 O1 150.54(7) . . ?
O2 Cu2 N2 99.47(7) . . ?
O2 Cu2 N3 86.07(7) . . ?
N3 Cu2 N2 165.55(8) . . ?
O2 Cu3 N4 86.33(7) . . ?
O2 Cu3 N5 96.70(7) . . ?
O3 Cu3 O2 150.21(7) . . ?
O3 Cu3 N4 99.58(7) . . ?
O3 Cu3 N5 86.55(7) . . ?
N5 Cu3 N4 162.13(8) . . ?
Cu1 O1 Cu2 110.75(8) . . ?
Cu1 O1 H1 116(2) . . ?
Cu2 O1 H1 107(2) . . ?
Cu2 O2 Cu3 107.90(8) . . ?
Cu2 O2 H2 111(3) . . ?
Cu3 O2 H2 111(3) . . ?
Cu1 O3 H3 114(3) 7_566 . ?
Cu3 O3 Cu1 115.71(8) . 7_566 ?
Cu3 O3 H3 114(2) . . ?
N2 N1 Cu1 120.46(13) . . ?
C1 N1 Cu1 130.77(15) . . ?
C1 N1 N2 108.64(17) . . ?
N1 N2 Cu2 113.57(13) . . ?
C3 N2 Cu2 138.10(15) . . ?
C3 N2 N1 108.22(17) . . ?
N4 N3 Cu2 119.04(13) . . ?
C17 N3 Cu2 132.14(15) . . ?
C17 N3 N4 108.72(17) . . ?
N3 N4 Cu3 113.92(13) . . ?
C19 N4 Cu3 138.25(15) . . ?
C19 N4 N3 107.82(17) . . ?
N6 N5 Cu3 122.37(13) . . ?
C33 N5 Cu3 128.76(15) . . ?
C33 N5 N6 108.58(17) . . ?
N5 N6 Cu1 114.47(13) . 7_566 ?
C35 N6 Cu1 137.78(15) . 7_566 ?
C35 N6 N5 107.57(17) . . ?
N1 C1 C2 108.71(19) . . ?
N1 C1 C4 122.37(19) . . ?
C2 C1 C4 128.82(19) . . ?
C1 C2 H2A 126.8 . . ?
C1 C2 C3 106.36(18) . . ?
C3 C2 H2A 126.8 . . ?
N2 C3 C2 108.07(18) . . ?
N2 C3 C7 125.60(19) . . ?
C2 C3 C7 126.25(19) . . ?
C1 C4 H4 108.0 . . ?
C1 C4 C5 110.88(19) . . ?
C1 C4 C6 110.95(19) . . ?
C5 C4 H4 108.0 . . ?
C5 C4 C6 110.9(2) . . ?
C6 C4 H4 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 C8 111.18(18) . . ?
C3 C7 C12 107.98(18) . . ?
C3 C7 C13 112.80(18) . . ?
C8 C7 C12 108.23(18) . . ?
C13 C7 C8 108.35(18) . . ?
C13 C7 C12 108.16(18) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.36(19) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9 109.5 . . ?
C10 C9 C8 109.9(2) . . ?
C10 C9 H9 109.5 . . ?
C15 C9 C8 109.3(2) . . ?
C15 C9 H9 109.5 . . ?
C15 C9 C10 109.2(2) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.5(2) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11 109.5 . . ?
C12 C11 C10 108.9(2) . . ?
C12 C11 H11 109.5 . . ?
C16 C11 C10 109.7(2) . . ?
C16 C11 H11 109.5 . . ?
C16 C11 C12 109.7(2) . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 C7 111.02(19) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 C14 110.62(18) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14 109.4 . . ?
C15 C14 C13 109.56(19) . . ?
C15 C14 H14 109.4 . . ?
C15 C14 C16 109.5(2) . . ?
C16 C14 C13 109.58(19) . . ?
C16 C14 H14 109.4 . . ?
C9 C15 H15A 109.8 . . ?
C9 C15 H15B 109.8 . . ?
C14 C15 C9 109.5(2) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C11 C16 C14 109.4(2) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C14 C16 H16A 109.8 . . ?
C14 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 C18 108.96(19) . . ?
N3 C17 C20 121.5(2) . . ?
C18 C17 C20 129.4(2) . . ?
C17 C18 H18 127.0 . . ?
C17 C18 C19 105.94(19) . . ?
C19 C18 H18 127.0 . . ?
N4 C19 C18 108.56(19) . . ?
N4 C19 C23 124.82(19) . . ?
C18 C19 C23 126.6(2) . . ?
C17 C20 H20 108.4 . . ?
C17 C20 C21 110.0(2) . . ?
C17 C20 C22 111.1(2) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 H20 108.4 . . ?
C22 C20 C21 110.4(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 108.64(19) . . ?
C19 C23 C28 110.5(2) . . ?
C19 C23 C29 112.50(19) . . ?
C28 C23 C24 109.0(3) . . ?
C29 C23 C24 107.6(2) . . ?
C29 C23 C28 108.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.9(2) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25 109.8 . . ?
C26 C25 C24 108.9(3) . . ?
C26 C25 H25 109.8 . . ?
C31 C25 C24 109.1(3) . . ?
C31 C25 H25 109.8 . . ?
C31 C25 C26 109.4(3) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 109.5(3) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C26 C27 H27 109.6 . . ?
C26 C27 C28 108.9(3) . . ?
C28 C27 H27 109.6 . . ?
C32 C27 C26 109.1(3) . . ?
C32 C27 H27 109.6 . . ?
C32 C27 C28 109.9(3) . . ?
C23 C28 C27 109.8(2) . . ?
C23 C28 H28A 109.7 . . ?
C23 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C23 C29 H29A 109.6 . . ?
C23 C29 H29B 109.6 . . ?
C23 C29 C30 110.1(2) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30 109.1 . . ?
C31 C30 C29 110.2(3) . . ?
C31 C30 H30 109.1 . . ?
C32 C30 C29 108.7(3) . . ?
C32 C30 H30 109.1 . . ?
C32 C30 C31 110.5(3) . . ?
C25 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C30 C31 C25 109.7(3) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C30 C32 C27 110.3(3) . . ?
C30 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N5 C33 C34 109.03(19) . . ?
N5 C33 C36 123.51(19) . . ?
C34 C33 C36 127.3(2) . . ?
C33 C34 H34 126.9 . . ?
C33 C34 C35 106.16(19) . . ?
C35 C34 H34 126.9 . . ?
N6 C35 C34 108.66(19) . . ?
N6 C35 C39 126.43(19) . . ?
C34 C35 C39 124.91(19) . . ?
C33 C36 H36 108.8 . . ?
C33 C36 C37 110.6(2) . . ?
C33 C36 C38 109.7(2) . . ?
C37 C36 H36 108.8 . . ?
C37 C36 C38 110.3(2) . . ?
C38 C36 H36 108.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 C40 111.20(18) . . ?
C35 C39 C44 108.23(18) . . ?
C35 C39 C45 112.59(18) . . ?
C40 C39 C44 107.47(18) . . ?
C45 C39 C40 108.98(18) . . ?
C45 C39 C44 108.20(18) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.51(18) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41 109.4 . . ?
C42 C41 C40 109.86(19) . . ?
C42 C41 H41 109.4 . . ?
C47 C41 C40 109.30(19) . . ?
C47 C41 H41 109.4 . . ?
C47 C41 C42 109.5(2) . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C41 109.45(19) . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43 109.5 . . ?
C42 C43 C44 109.1(2) . . ?
C42 C43 C48 109.7(2) . . ?
C44 C43 H43 109.5 . . ?
C44 C43 C48 109.6(2) . . ?
C48 C43 H43 109.5 . . ?
C39 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C43 C44 C39 111.07(18) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C39 C45 H45A 109.6 . . ?
C39 C45 H45B 109.6 . . ?
C39 C45 C46 110.24(18) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46 109.4 . . ?
C47 C46 C45 109.30(19) . . ?
C47 C46 H46 109.4 . . ?
C48 C46 C45 109.8(2) . . ?
C48 C46 H46 109.4 . . ?
C48 C46 C47 109.6(2) . . ?
C41 C47 C46 109.49(19) . . ?
C41 C47 H47A 109.8 . . ?
C41 C47 H47B 109.8 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C43 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C46 C48 C43 109.19(19) . . ?
C46 C48 H48A 109.8 . . ?
C46 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
Cl1 C49 H49A 109.6 . . ?
Cl1 C49 H49B 109.6 . . ?
Cl2 C49 Cl1 110.50(14) . . ?
Cl2 C49 H49A 109.6 . . ?
Cl2 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
Cl3 C50 H50A 109.5 . . ?
Cl3 C50 H50B 109.5 . . ?
Cl4 C50 Cl3 110.71(15) . . ?
Cl4 C50 H50A 109.5 . . ?
Cl4 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
Cl5 C51 Cl6 116.3(3) . . ?
Cl5 C51 H51A 108.2 . . ?
Cl5 C51 H51B 108.2 . . ?
Cl6 C51 H51A 108.2 . . ?
Cl6 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
Cl7 C52 Cl8 111.81(16) . . ?
Cl7 C52 H52A 109.3 . . ?
Cl7 C52 H52B 109.3 . . ?
Cl8 C52 H52A 109.3 . . ?
Cl8 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
Cl9 C53 Cl9 112.2(3) 2_655 . ?
Cl9 C53 H53A 109.2 . . ?
Cl9 C53 H53A 109.2 2_655 . ?
Cl9 C53 H53B 109.2 2_655 . ?
Cl9 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9208(16) . ?
Cu1 O3 1.9270(16) 7_566 ?
Cu1 N1 1.9684(18) . ?
Cu1 N6 1.9800(18) 7_566 ?
Cu2 O1 1.9332(16) . ?
Cu2 O2 1.9319(16) . ?
Cu2 N2 1.9670(18) . ?
Cu2 N3 1.9485(18) . ?
Cu3 O2 1.9397(16) . ?
Cu3 O3 1.9198(16) . ?
Cu3 N4 1.9727(18) . ?
Cu3 N5 1.9592(18) . ?
O1 H1 0.74(3) . ?
O2 H2 0.70(3) . ?
O3 H3 0.70(3) . ?
N1 N2 1.378(2) . ?
N1 C1 1.344(3) . ?
N2 C3 1.356(3) . ?
N3 N4 1.380(2) . ?
N3 C17 1.342(3) . ?
N4 C19 1.354(3) . ?
N5 N6 1.384(2) . ?
N5 C33 1.344(3) . ?
N6 C35 1.360(3) . ?
C1 C2 1.389(3) . ?
C1 C4 1.508(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.399(3) . ?
C3 C7 1.512(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.526(3) . ?
C4 C6 1.526(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.543(3) . ?
C7 C12 1.551(3) . ?
C7 C13 1.537(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.541(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.537(4) . ?
C9 C15 1.533(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.532(3) . ?
C11 C16 1.526(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.539(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(4) . ?
C14 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.388(3) . ?
C17 C20 1.507(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(3) . ?
C19 C23 1.507(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(4) . ?
C20 C22 1.527(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.535(3) . ?
C23 C28 1.530(4) . ?
C23 C29 1.530(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.543(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(6) . ?
C25 C31 1.502(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.528(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.549(4) . ?
C27 C32 1.503(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.543(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.501(5) . ?
C30 C32 1.496(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.387(3) . ?
C33 C36 1.502(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(3) . ?
C35 C39 1.519(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.529(3) . ?
C36 C38 1.540(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.544(3) . ?
C39 C44 1.553(3) . ?
C39 C45 1.542(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.536(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.533(3) . ?
C41 C47 1.530(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.528(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(3) . ?
C43 C48 1.535(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.542(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.536(4) . ?
C46 C48 1.532(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl1 C49 1.766(3) . ?
Cl2 C49 1.762(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
Cl3 C50 1.755(3) . ?
Cl4 C50 1.755(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Cl5 C51 1.678(5) . ?
Cl6 C51 1.735(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl7 C52 1.756(3) . ?
Cl8 C52 1.757(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl9 C53 1.736(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 N2 Cu2 -7.00(19) . . . . ?
Cu1 N1 N2 C3 176.14(14) . . . . ?
Cu1 N1 C1 C2 -175.85(15) . . . . ?
Cu1 N1 C1 C4 0.7(3) . . . . ?
Cu1 N6 C35 C34 175.31(18) 7_566 . . . ?
Cu1 N6 C35 C39 -4.1(4) 7_566 . . . ?
Cu2 N2 C3 C2 -175.37(17) . . . . ?
Cu2 N2 C3 C7 7.6(3) . . . . ?
Cu2 N3 N4 Cu3 4.69(19) . . . . ?
Cu2 N3 N4 C19 -176.35(14) . . . . ?
Cu2 N3 C17 C18 176.14(17) . . . . ?
Cu2 N3 C17 C20 -0.6(3) . . . . ?
Cu3 N4 C19 C18 177.92(18) . . . . ?
Cu3 N4 C19 C23 -5.0(4) . . . . ?
Cu3 N5 N6 Cu1 -2.0(2) . . . 7_566 ?
Cu3 N5 N6 C35 174.07(14) . . . . ?
Cu3 N5 C33 C34 -174.11(16) . . . . ?
Cu3 N5 C33 C36 1.6(3) . . . . ?
N1 N2 C3 C2 0.3(2) . . . . ?
N1 N2 C3 C7 -176.68(19) . . . . ?
N1 C1 C2 C3 0.2(2) . . . . ?
N1 C1 C4 C5 -57.2(3) . . . . ?
N1 C1 C4 C6 179.1(2) . . . . ?
N2 N1 C1 C2 -0.1(2) . . . . ?
N2 N1 C1 C4 176.51(19) . . . . ?
N2 C3 C7 C8 -96.4(2) . . . . ?
N2 C3 C7 C12 145.0(2) . . . . ?
N2 C3 C7 C13 25.5(3) . . . . ?
N3 N4 C19 C18 -0.6(2) . . . . ?
N3 N4 C19 C23 176.4(2) . . . . ?
N3 C17 C18 C19 -0.3(3) . . . . ?
N3 C17 C20 C21 82.5(3) . . . . ?
N3 C17 C20 C22 -154.8(2) . . . . ?
N4 N3 C17 C18 -0.1(3) . . . . ?
N4 N3 C17 C20 -176.8(2) . . . . ?
N4 C19 C23 C24 -145.8(3) . . . . ?
N4 C19 C23 C28 94.7(3) . . . . ?
N4 C19 C23 C29 -26.8(3) . . . . ?
N5 N6 C35 C34 0.7(2) . . . . ?
N5 N6 C35 C39 -178.7(2) . . . . ?
N5 C33 C34 C35 0.6(3) . . . . ?
N5 C33 C36 C37 129.2(2) . . . . ?
N5 C33 C36 C38 -109.1(2) . . . . ?
N6 N5 C33 C34 -0.2(3) . . . . ?
N6 N5 C33 C36 175.5(2) . . . . ?
N6 C35 C39 C40 -83.0(3) . . . . ?
N6 C35 C39 C44 159.1(2) . . . . ?
N6 C35 C39 C45 39.6(3) . . . . ?
C1 N1 N2 Cu2 176.69(14) . . . . ?
C1 N1 N2 C3 -0.2(2) . . . . ?
C1 C2 C3 N2 -0.4(2) . . . . ?
C1 C2 C3 C7 176.6(2) . . . . ?
C2 C1 C4 C5 118.6(3) . . . . ?
C2 C1 C4 C6 -5.0(3) . . . . ?
C2 C3 C7 C8 87.1(3) . . . . ?
C2 C3 C7 C12 -31.5(3) . . . . ?
C2 C3 C7 C13 -150.9(2) . . . . ?
C3 C7 C8 C9 -176.45(19) . . . . ?
C3 C7 C12 C11 179.6(2) . . . . ?
C3 C7 C13 C14 177.64(18) . . . . ?
C4 C1 C2 C3 -176.0(2) . . . . ?
C7 C8 C9 C10 59.5(3) . . . . ?
C7 C8 C9 C15 -60.2(3) . . . . ?
C7 C13 C14 C15 59.9(2) . . . . ?
C7 C13 C14 C16 -60.3(3) . . . . ?
C8 C7 C12 C11 59.1(3) . . . . ?
C8 C7 C13 C14 -58.8(2) . . . . ?
C8 C9 C10 C11 -60.1(3) . . . . ?
C8 C9 C15 C14 60.1(3) . . . . ?
C9 C10 C11 C12 60.2(3) . . . . ?
C9 C10 C11 C16 -59.9(3) . . . . ?
C10 C9 C15 C14 -60.1(2) . . . . ?
C10 C11 C12 C7 -60.6(3) . . . . ?
C10 C11 C16 C14 59.9(3) . . . . ?
C12 C7 C8 C9 -58.0(2) . . . . ?
C12 C7 C13 C14 58.3(2) . . . . ?
C12 C11 C16 C14 -59.7(3) . . . . ?
C13 C7 C8 C9 59.1(2) . . . . ?
C13 C7 C12 C11 -58.1(3) . . . . ?
C13 C14 C15 C9 -59.9(3) . . . . ?
C13 C14 C16 C11 60.1(3) . . . . ?
C15 C9 C10 C11 59.7(3) . . . . ?
C15 C14 C16 C11 -60.2(3) . . . . ?
C16 C11 C12 C7 59.5(3) . . . . ?
C16 C14 C15 C9 60.4(3) . . . . ?
C17 N3 N4 Cu3 -178.47(15) . . . . ?
C17 N3 N4 C19 0.5(2) . . . . ?
C17 C18 C19 N4 0.6(3) . . . . ?
C17 C18 C19 C23 -176.5(2) . . . . ?
C18 C17 C20 C21 -93.5(3) . . . . ?
C18 C17 C20 C22 29.2(4) . . . . ?
C18 C19 C23 C24 30.8(3) . . . . ?
C18 C19 C23 C28 -88.7(3) . . . . ?
C18 C19 C23 C29 149.8(3) . . . . ?
C19 C23 C24 C25 -179.0(3) . . . . ?
C19 C23 C28 C27 178.3(3) . . . . ?
C19 C23 C29 C30 -177.9(3) . . . . ?
C20 C17 C18 C19 176.1(2) . . . . ?
C23 C24 C25 C26 59.1(4) . . . . ?
C23 C24 C25 C31 -60.3(4) . . . . ?
C23 C29 C30 C31 60.1(4) . . . . ?
C23 C29 C30 C32 -61.1(4) . . . . ?
C24 C23 C28 C27 59.1(4) . . . . ?
C24 C23 C29 C30 -58.3(4) . . . . ?
C24 C25 C26 C27 -60.2(4) . . . . ?
C24 C25 C31 C30 59.9(4) . . . . ?
C25 C26 C27 C28 61.4(4) . . . . ?
C25 C26 C27 C32 -58.7(3) . . . . ?
C26 C25 C31 C30 -59.2(3) . . . . ?
C26 C27 C28 C23 -61.0(4) . . . . ?
C26 C27 C32 C30 59.1(3) . . . . ?
C28 C23 C24 C25 -58.6(4) . . . . ?
C28 C23 C29 C30 59.5(4) . . . . ?
C28 C27 C32 C30 -60.3(4) . . . . ?
C29 C23 C24 C25 59.0(4) . . . . ?
C29 C23 C28 C27 -57.8(4) . . . . ?
C29 C30 C31 C25 -60.4(4) . . . . ?
C29 C30 C32 C27 61.1(3) . . . . ?
C31 C25 C26 C27 59.0(3) . . . . ?
C31 C30 C32 C27 -59.9(3) . . . . ?
C32 C27 C28 C23 58.5(4) . . . . ?
C32 C30 C31 C25 59.8(3) . . . . ?
C33 N5 N6 Cu1 -176.32(14) . . . 7_566 ?
C33 N5 N6 C35 -0.3(2) . . . . ?
C33 C34 C35 N6 -0.8(3) . . . . ?
C33 C34 C35 C39 178.6(2) . . . . ?
C34 C33 C36 C37 -56.0(3) . . . . ?
C34 C33 C36 C38 65.8(3) . . . . ?
C34 C35 C39 C40 97.6(3) . . . . ?
C34 C35 C39 C44 -20.2(3) . . . . ?
C34 C35 C39 C45 -139.7(2) . . . . ?
C35 C39 C40 C41 -176.87(18) . . . . ?
C35 C39 C44 C43 179.41(19) . . . . ?
C35 C39 C45 C46 177.91(19) . . . . ?
C36 C33 C34 C35 -174.9(2) . . . . ?
C39 C40 C41 C42 60.2(2) . . . . ?
C39 C40 C41 C47 -59.9(2) . . . . ?
C39 C45 C46 C47 59.7(2) . . . . ?
C39 C45 C46 C48 -60.6(3) . . . . ?
C40 C39 C44 C43 59.2(2) . . . . ?
C40 C39 C45 C46 -58.2(2) . . . . ?
C40 C41 C42 C43 -60.0(3) . . . . ?
C40 C41 C47 C46 60.6(2) . . . . ?
C41 C42 C43 C44 59.8(3) . . . . ?
C41 C42 C43 C48 -60.2(2) . . . . ?
C42 C41 C47 C46 -59.8(2) . . . . ?
C42 C43 C44 C39 -60.6(3) . . . . ?
C42 C43 C48 C46 60.1(2) . . . . ?
C44 C39 C40 C41 -58.6(2) . . . . ?
C44 C39 C45 C46 58.3(2) . . . . ?
C44 C43 C48 C46 -59.7(3) . . . . ?
C45 C39 C40 C41 58.4(2) . . . . ?
C45 C39 C44 C43 -58.3(2) . . . . ?
C45 C46 C47 C41 -60.6(2) . . . . ?
C45 C46 C48 C43 60.4(3) . . . . ?
C47 C41 C42 C43 60.1(2) . . . . ?
C47 C46 C48 C43 -59.7(2) . . . . ?
C48 C43 C44 C39 59.5(3) . . . . ?
C48 C46 C47 C41 59.8(2) . . . . ?
