#------------------------------------------------------------------------------
#$Date: 2022-08-16 01:57:21 +0300 (Tue, 16 Aug 2022) $
#$Revision: 277250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710975.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_7710975
loop_
_publ_author_name
'Stephan, Michel'
'Dammannn, Wiebke'
'Burger, Peter'
_publ_section_title
;
 Synthesis and Reactivity of Dinuclear Copper(I) Pyridine, Diimine
 Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02307E
_journal_year                    2022
_chemical_formula_moiety         'C48 H66 Cl Cu2 N6, Cl2 Cu, 0.5(C4 H8 O)'
_chemical_formula_sum            'C50 H70 Cl3 Cu3 N6 O0.5'
_chemical_formula_weight         1060.09
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2c806w
_audit_creation_date             2021-11-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                111.2060(10)
_cell_angle_beta                 92.281(2)
_cell_angle_gamma                99.549(2)
_cell_formula_units_Z            4
_cell_length_a                   12.9709(3)
_cell_length_b                   18.3585(3)
_cell_length_c                   24.0138(4)
_cell_measurement_reflns_used    36338
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      75.8410
_cell_measurement_theta_min      3.7930
_cell_volume                     5226.17(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  30.00   1.00    5.00    --  -42.82  57.00   0.00  101
  2  ω   -124.00 -79.00   1.00    5.00    --  -42.82 -99.00 -30.00   45
  3  ω   -124.00 -79.00   1.00    5.00    --  -42.82 -99.00   0.00   45
  4  ω   -115.00 -15.00   1.00    5.00    --  -42.82 -57.00-150.00  100
  5  ω   -124.00 -79.00   1.00    5.00    --  -42.82 -99.00 -90.00   45
  6  ω     23.00  99.00   1.00    5.00    --   42.82-125.00  60.00   76
  7  ω      1.00  84.00   1.00    5.00    --   42.82 -99.00 120.00   83
  8  ω     85.00 178.00   1.00   20.00    --  111.00  45.00  30.00   93
  9  ω     85.00 178.00   1.00   20.00    --  111.00  45.00-180.00   93
 10  ω     35.00 139.00   1.00   20.00    --  111.00 -30.00   0.00  104
 11  ω     86.00 178.00   1.00   20.00    --  111.00  42.00  -2.61   92
 12  ω     38.00 118.00   1.00   20.00    --  111.00-125.00 -60.00   80
 13  ω     58.00 178.00   1.00   20.00    --  111.00  15.00 -30.00  120
 14  ω     28.00 110.00   1.00   20.00    --  111.00 -94.00 150.00   82
 15  ω     39.00 140.00   1.00   20.00    --  111.00 -61.00 150.00  101
 16  ω     83.00 178.00   1.00   20.00    --  111.00  30.00-120.00   95
 17  ω     28.00 110.00   1.00   20.00    --  111.00 -94.00 -60.00   82
 18  ω     38.00 118.00   1.00   20.00    --  111.00-125.00  60.00   80
 19  ω     28.00 110.00   1.00   20.00    --  111.00 -94.00-180.00   82
 20  ω     38.00 118.00   1.00   20.00    --  111.00-125.00 150.00   80
 21  ω     39.00 140.00   1.00   20.00    --  111.00 -61.00 -90.00  101
 22  ω     38.00 118.00   1.00   20.00    --  111.00-125.00 -90.00   80
 23  ω     94.00 178.00   1.00   20.00    --  111.00 125.00 -60.00   84
 24  ω     38.00 118.00   1.00   20.00    --  111.00-125.00-180.00   80
 25  ω     39.00 140.00   1.00   20.00    --  111.00 -61.00 -60.00  101
 26  ω     85.00 178.00   1.00   20.00    --  111.00  45.00 -90.00   93
 27  ω     38.00 118.00   1.00   20.00    --  111.00-125.00  90.00   80
 28  ω     93.00 139.00   1.00   20.00    --  111.00 -30.00-180.00   46
 29  ω     64.00  96.00   1.00   20.00    --  111.00-125.00  30.00   32
 30  ω     72.00 118.00   1.00   20.00    --  111.00-125.00-150.00   46
 31  ω     90.00 117.00   1.00   20.00    --  111.00-125.00 -30.00   27
 32  ω     43.00 113.00   1.00   20.00    --  111.00-125.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1156963000
_diffrn_orient_matrix_UB_12      -0.0061144000
_diffrn_orient_matrix_UB_13      0.0103987000
_diffrn_orient_matrix_UB_21      0.0294188000
_diffrn_orient_matrix_UB_22      0.0389325000
_diffrn_orient_matrix_UB_23      -0.0457337000
_diffrn_orient_matrix_UB_31      0.0206794000
_diffrn_orient_matrix_UB_32      0.0828496000
_diffrn_orient_matrix_UB_33      0.0509116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.638
_diffrn_reflns_theta_min         3.476
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_recrystallization_method 'THF/n-hexane diffusion'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         21635
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+10.4135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18545
_reflns_number_total             21635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02307e2.cif
_cod_data_source_block           ms127-3-face
_cod_original_cell_volume        5226.16(18)
_cod_original_formula_sum        'C50 H70 Cl3 Cu3 N6 O0.50'
_cod_database_code               7710975
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C192 H264 Cl12 Cu12 N24 '
_chemical_oxdiff_usercomment     'Stephan/Burger, Cu, 100 K'
_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 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Restrained distances
 O80A-C84A
 1.434 with sigma of 0.001
 C81A-O80A
 1.434 with sigma of 0.001
 C81A-C82A
 1.528 with sigma of 0.001
 C82A-C83A
 1.533 with sigma of 0.001
 C83A-C84A
 1.528 with sigma of 0.001
 O80B-C84B
 1.434 with sigma of 0.001
 O80B-C81B
 1.434 with sigma of 0.001
 C83B-C84B
 1.528 with sigma of 0.001
 C81B-C82B
 1.528 with sigma of 0.001
 C83B-C82B
 1.533 with sigma of 0.001
 O80A-C82A
 2.371 with sigma of 0.001
 O80A-C83A
 2.371 with sigma of 0.001
 C81A-C84A
 2.351 with sigma of 0.001
 C83A-C81A
 2.377 with sigma of 0.001
 C82A-C84A
 2.377 with sigma of 0.001
 C83B-O80B
 2.371 with sigma of 0.001
 O80B-C83B
 2.371 with sigma of 0.001
 C82B-O80B
 2.371 with sigma of 0.001
 C84B-C81B
 2.351 with sigma of 0.001
 C82B-C84B
 2.377 with sigma of 0.001
 C83B-C81B
 2.377 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C82A) \\sim Ueq, Uanis(C83B) \\sim Ueq, Uanis(C84B) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.014
4. Rigid body (RIGU) restrains
 O80A, C81A, C82A, C83A, C84A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O80B, C81B, C82B, C83B, C84B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O80A(0.5) O80B(0.5) C81A(0.5) H81A(0.5) H81B(0.5) C81B(0.5)
 H81C(0.5) H81D(0.5) C82A(0.5) H82A(0.5) H82B(0.5) C82B(0.5) H82C(0.5)
 H82D(0.5) C83A(0.5) H83A(0.5) H83B(0.5) C83B(0.5) H83C(0.5) H83D(0.5)
 C84A(0.5) H84A(0.5) H84B(0.5) C84B(0.5) H84C(0.5) H84D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C29B(H29C,H29D), C37A(H37A,H37B), C37B(H37C,H37D), C51A(H51A,
 H51B), C51B(H51C,H51D), C59A(H59A,H59B), C59B(H59C,H59D), C81A(H81A,H81B),
 C81B(H81C,H81D), C82A(H82A,H82B), C82B(H82C,H82D), C83A(H83A,H83B), C83B(H83C,
 H83D), C84A(H84A,H84B), C84B(H84C,H84D)
6.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B), C13A(H13A), C13B(H13B),
 C17A(H17A), C17B(H17B), C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B),
 C21A(H21A), C21B(H21B), C25A(H25A), C25B(H25B), C43A(H43A), C43B(H43B),
 C47A(H47A), C47B(H47B)
6.c Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C31A(H31A,H31B,H31C), C31B(H31D,
 H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C33A(H33A,H33B,H33C),
 C33B(H33D,H33E,H33F), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C39A(H39A,
 H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F),
 C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F), C49A(H49A,H49B,H49C), C49B(H49D,
 H49E,H49F), C53A(H53A,H53B,H53C), C53B(H53D,H53E,H53F), C54A(H54A,H54B,H54C),
 C54B(H54D,H54E,H54F), C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F), C57A(H57A,
 H57B,H57C), C57B(H57D,H57E,H57F), C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F),
 C62A(H62A,H62B,H62C), C62B(H62D,H62E,H62F), C63A(H63A,H63B,H63C), C63B(H63D,
 H63E,H63F)
;
_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 1.762
_oxdiff_exptl_absorpt_empirical_full_min 0.653
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1A Cu 0.68242(3) 0.79535(2) 0.92311(2) 0.02393(9) Uani 1 1 d . . . . .
Cu1B Cu 0.02885(4) 0.20692(2) 0.57595(2) 0.02527(10) Uani 1 1 d . . . . .
Cl2A Cl 0.61505(5) 0.90335(4) 0.96598(3) 0.02678(14) Uani 1 1 d . . . . .
Cl2B Cl -0.09460(6) 0.09615(4) 0.54415(3) 0.02754(14) Uani 1 1 d . . . . .
Cu3A Cu 0.48576(3) 0.81521(2) 0.90034(2) 0.02388(9) Uani 1 1 d . . . . .
Cu3B Cu -0.16628(3) 0.18663(2) 0.61139(2) 0.02419(9) Uani 1 1 d . . . . .
Cu4A Cu -0.09025(4) 0.35970(3) 0.36994(2) 0.03079(11) Uani 1 1 d . . . . .
Cu4B Cu 0.53013(5) 0.36593(3) 0.87277(3) 0.04690(15) Uani 1 1 d . . . . .
Cl5A Cl -0.24451(7) 0.35541(6) 0.39553(4) 0.04066(18) Uani 1 1 d . . . . .
Cl5B Cl 0.68923(11) 0.37150(7) 0.89878(5) 0.0639(3) Uani 1 1 d . . . . .
Cl6A Cl 0.06715(6) 0.37968(5) 0.35078(4) 0.03614(17) Uani 1 1 d . . . . .
Cl6B Cl 0.37678(9) 0.37751(6) 0.85046(4) 0.0545(3) Uani 1 1 d . . . . .
C10A C 0.5658(2) 0.44459(16) 0.74520(12) 0.0221(5) Uani 1 1 d . . . . .
C10B C 0.0985(2) 0.56000(17) 0.75118(12) 0.0215(5) Uani 1 1 d . . . . .
C11A C 0.6096(2) 0.38346(17) 0.74889(14) 0.0261(6) Uani 1 1 d . . . . .
H11A H 0.661808 0.394172 0.781195 0.031 Uiso 1 1 calc R U . . .
C11B C 0.1724(2) 0.61878(17) 0.74474(12) 0.0231(5) Uani 1 1 d . . . . .
H11B H 0.215887 0.604666 0.713093 0.028 Uiso 1 1 calc R U . . .
C12A C 0.5798(3) 0.30508(18) 0.70628(15) 0.0310(6) Uani 1 1 d . . . . .
H12A H 0.610357 0.263478 0.710393 0.037 Uiso 1 1 calc R U . . .
C12B C 0.1856(2) 0.69889(17) 0.78347(13) 0.0254(6) Uani 1 1 d . . . . .
H12B H 0.236521 0.738234 0.777477 0.031 Uiso 1 1 calc R U . . .
C13A C 0.5067(2) 0.28963(17) 0.65921(14) 0.0292(6) Uani 1 1 d . . . . .
H13A H 0.488512 0.237260 0.629588 0.035 Uiso 1 1 calc R U . . .
C13B C 0.1252(2) 0.71991(16) 0.82966(13) 0.0256(6) Uani 1 1 d . . . . .
H13B H 0.136204 0.773743 0.856863 0.031 Uiso 1 1 calc R U . . .
C14A C 0.4572(2) 0.35023(17) 0.65355(13) 0.0264(6) Uani 1 1 d . . . . .
C14B C 0.0459(2) 0.66225(17) 0.83759(12) 0.0240(6) Uani 1 1 d . . . . .
C15A C 0.4817(2) 0.42894(16) 0.69821(12) 0.0225(5) Uani 1 1 d . . . . .
C15B C 0.0283(2) 0.58107(17) 0.79698(12) 0.0216(5) Uani 1 1 d . . . . .
C16A C 0.4229(2) 0.48589(17) 0.69226(12) 0.0236(5) Uani 1 1 d . . . . .
C16B C -0.0587(2) 0.52745(17) 0.80555(12) 0.0225(5) Uani 1 1 d . . . . .
C17A C 0.3559(2) 0.46697(19) 0.64080(13) 0.0285(6) Uani 1 1 d . . . . .
H17A H 0.321704 0.506473 0.635824 0.034 Uiso 1 1 calc R U . . .
C17B C -0.1127(2) 0.55300(18) 0.85519(12) 0.0258(6) Uani 1 1 d . . . . .
H17B H -0.166236 0.515901 0.861856 0.031 Uiso 1 1 calc R U . . .
C18A C 0.3374(3) 0.3903(2) 0.59557(14) 0.0330(7) Uani 1 1 d . . . . .
H18A H 0.292483 0.378790 0.560013 0.040 Uiso 1 1 calc R U . . .
C18B C -0.0907(2) 0.63235(19) 0.89621(13) 0.0294(6) Uani 1 1 d . . . . .
H18B H -0.128281 0.648362 0.930399 0.035 Uiso 1 1 calc R U . . .
C19A C 0.3836(2) 0.33280(19) 0.60271(14) 0.0319(7) Uani 1 1 d . . . . .
H19A H 0.366684 0.280165 0.573406 0.038 Uiso 1 1 calc R U . . .
C19B C -0.0148(2) 0.68624(18) 0.88641(13) 0.0279(6) Uani 1 1 d . . . . .
H19B H -0.002623 0.740549 0.912732 0.033 Uiso 1 1 calc R U . . .
C20A C 0.6116(2) 0.52625(16) 0.78876(12) 0.0204(5) Uani 1 1 d . . . . .
C20B C 0.0986(2) 0.47711(16) 0.70961(12) 0.0202(5) Uani 1 1 d . . . . .
C21A C 0.6138(2) 0.54483(17) 0.85085(12) 0.0218(5) Uani 1 1 d . . . . .
H21A H 0.593092 0.504224 0.866155 0.026 Uiso 1 1 calc R U . . .
C21B C 0.0854(2) 0.45736(16) 0.64726(12) 0.0220(5) Uani 1 1 d . . . . .
H21B H 0.082379 0.497465 0.631330 0.026 Uiso 1 1 calc R U . . .
C22A C 0.6468(2) 0.62369(17) 0.88967(12) 0.0220(5) Uani 1 1 d . . . . .
C22B C 0.0769(2) 0.37834(17) 0.60908(12) 0.0224(5) Uani 1 1 d . . . . .
N23A N 0.67449(18) 0.68168(13) 0.86853(10) 0.0203(4) Uani 1 1 d . . . . .
N23B N 0.07891(19) 0.32101(14) 0.63055(10) 0.0230(5) Uani 1 1 d . . . . .
C24A C 0.6841(2) 0.66402(16) 0.81019(12) 0.0211(5) Uani 1 1 d . . . . .
C24B C 0.1024(2) 0.33927(17) 0.68945(12) 0.0216(5) Uani 1 1 d . . . . .
C25A C 0.6537(2) 0.58617(17) 0.76865(12) 0.0219(5) Uani 1 1 d . . . . .
H25A H 0.661619 0.574086 0.727281 0.026 Uiso 1 1 calc R U . . .
C25B C 0.1136(2) 0.41773(16) 0.73016(12) 0.0211(5) Uani 1 1 d . . . . .
H25B H 0.131365 0.430336 0.771787 0.025 Uiso 1 1 calc R U . . .
C26A C 0.6536(2) 0.65244(17) 0.95706(12) 0.0232(5) Uani 1 1 d . . . . .
C26B C 0.0600(2) 0.34895(18) 0.54158(12) 0.0258(6) Uani 1 1 d . . . . .
C27A C 0.6234(3) 0.59086(19) 0.98415(13) 0.0328(7) Uani 1 1 d . . . . .
H27A H 0.667399 0.550477 0.970894 0.049 Uiso 1 1 calc R U . . .
H27B H 0.549323 0.565485 0.971158 0.049 Uiso 1 1 calc R U . . .
H27C H 0.633864 0.616466 1.028071 0.049 Uiso 1 1 calc R U . . .
C27B C 0.0639(3) 0.4110(2) 0.51376(14) 0.0393(8) Uani 1 1 d . . . . .
H27D H 0.084981 0.389807 0.473118 0.059 Uiso 1 1 calc R U . . .
H27E H 0.115075 0.458803 0.538323 0.059 Uiso 1 1 calc R U . . .
H27F H -0.005743 0.424516 0.511794 0.059 Uiso 1 1 calc R U . . .
N28A N 0.68775(19) 0.72710(14) 0.98426(10) 0.0234(5) Uani 1 1 d . . . . .
N28B N 0.0473(2) 0.27353(15) 0.51449(10) 0.0254(5) Uani 1 1 d . . . . .
C29A C 0.7032(2) 0.76688(18) 1.04970(12) 0.0260(6) Uani 1 1 d . . . . .
H29A H 0.664374 0.731695 1.068037 0.031 Uiso 1 1 calc R U . . .
H29B H 0.674304 0.816350 1.061556 0.031 Uiso 1 1 calc R U . . .
C29B C 0.0252(3) 0.23537(18) 0.44887(13) 0.0299(6) Uani 1 1 d . . . . .
H29C H 0.019526 0.276697 0.432123 0.036 Uiso 1 1 calc R U . . .
H29D H -0.043424 0.198107 0.438718 0.036 Uiso 1 1 calc R U . . .
C30A C 0.8210(2) 0.78749(17) 1.07351(12) 0.0251(6) Uani 1 1 d . . . . .
C30B C 0.1101(3) 0.18946(18) 0.41921(13) 0.0300(6) Uani 1 1 d . . . . .
C31A C 0.8603(3) 0.71209(19) 1.06979(13) 0.0311(6) Uani 1 1 d . . . . .
H31A H 0.819925 0.687042 1.093987 0.047 Uiso 1 1 calc R U . . .
H31B H 0.934922 0.725921 1.085146 0.047 Uiso 1 1 calc R U . . .
H31C H 0.851175 0.674912 1.027858 0.047 Uiso 1 1 calc R U . . .
C31B C 0.0712(3) 0.1501(2) 0.35202(14) 0.0397(8) Uani 1 1 d . . . . .
H31D H 0.004463 0.112935 0.346200 0.060 Uiso 1 1 calc R U . . .
H31E H 0.123539 0.121134 0.330481 0.060 Uiso 1 1 calc R U . . .
H31F H 0.060754 0.191180 0.336430 0.060 Uiso 1 1 calc R U . . .
C32A C 0.8321(3) 0.84372(19) 1.13980(13) 0.0295(6) Uani 1 1 d . . . . .
H32A H 0.813941 0.894519 1.142466 0.044 Uiso 1 1 calc R U . . .
H32B H 0.904854 0.853042 1.157410 0.044 Uiso 1 1 calc R U . . .
H32C H 0.784700 0.819445 1.161769 0.044 Uiso 1 1 calc R U . . .
C32B C 0.2136(3) 0.2474(2) 0.42712(15) 0.0377(7) Uani 1 1 d . . . . .
H32D H 0.201788 0.288985 0.412413 0.057 Uiso 1 1 calc R U . . .
H32E H 0.264941 0.218574 0.404243 0.057 Uiso 1 1 calc R U . . .
H32F H 0.240673 0.271879 0.469781 0.057 Uiso 1 1 calc R U . . .
C33A C 0.8865(3) 0.8295(2) 1.03832(13) 0.0318(7) Uani 1 1 d . . . . .
H33A H 0.882132 0.793223 0.996342 0.048 Uiso 1 1 calc R U . . .
H33B H 0.960042 0.845289 1.056004 0.048 Uiso 1 1 calc R U . . .
H33C H 0.859411 0.876974 1.040093 0.048 Uiso 1 1 calc R U . . .
C33B C 0.1241(4) 0.1264(2) 0.44458(17) 0.0482(10) Uani 1 1 d . . . . .
H33D H 0.149711 0.152294 0.487407 0.072 Uiso 1 1 calc R U . . .
H33E H 0.175245 0.095867 0.423165 0.072 Uiso 1 1 calc R U . . .
H33F H 0.056522 0.090509 0.439514 0.072 Uiso 1 1 calc R U . . .
C34A C 0.7216(2) 0.73459(17) 0.79363(12) 0.0225(5) Uani 1 1 d . . . . .
C34B C 0.1099(2) 0.26915(18) 0.70588(13) 0.0244(6) Uani 1 1 d . . . . .
C35A C 0.7351(3) 0.71801(18) 0.72861(13) 0.0287(6) Uani 1 1 d . . . . .
H35A H 0.752531 0.768459 0.722571 0.043 Uiso 1 1 calc R U . . .
H35B H 0.669620 0.686412 0.703765 0.043 Uiso 1 1 calc R U . . .
H35C H 0.792116 0.688327 0.717095 0.043 Uiso 1 1 calc R U . . .
C35B C 0.1243(3) 0.2830(2) 0.77157(14) 0.0325(7) Uani 1 1 d . . . . .
H35D H 0.103811 0.232316 0.776919 0.049 Uiso 1 1 calc R U . . .
H35E H 0.080312 0.320157 0.793402 0.049 Uiso 1 1 calc R U . . .
H35F H 0.198308 0.305594 0.787240 0.049 Uiso 1 1 calc R U . . .
N36A N 0.74073(18) 0.80187(14) 0.83785(11) 0.0231(5) Uani 1 1 d . . . . .
N36B N 0.1050(2) 0.20377(15) 0.66132(12) 0.0262(5) Uani 1 1 d . . . . .
C37A C 0.7729(2) 0.87701(17) 0.82937(14) 0.0264(6) Uani 1 1 d . . . . .
H37A H 0.728429 0.914807 0.850981 0.032 Uiso 1 1 calc R U . . .
H37B H 0.761218 0.867402 0.786096 0.032 Uiso 1 1 calc R U . . .
C37B C 0.1106(3) 0.12893(18) 0.66878(16) 0.0322(7) Uani 1 1 d . . . . .
H37C H 0.053615 0.086490 0.641740 0.039 Uiso 1 1 calc R U . . .
H37D H 0.099507 0.134862 0.710628 0.039 Uiso 1 1 calc R U . . .
C38A C 0.8896(3) 0.91491(18) 0.85229(14) 0.0292(6) Uani 1 1 d . . . . .
C38B C 0.2170(3) 0.1041(2) 0.65478(16) 0.0356(7) Uani 1 1 d . . . . .
C39A C 0.9608(3) 0.8596(2) 0.81835(16) 0.0354(7) Uani 1 1 d . . . . .
H39A H 0.945225 0.809527 0.825044 0.053 Uiso 1 1 calc R U . . .
H39B H 1.034508 0.885071 0.832872 0.053 Uiso 1 1 calc R U . . .
H39C H 0.948605 0.848709 0.775307 0.053 Uiso 1 1 calc R U . . .
C39B C 0.3050(3) 0.1631(2) 0.70149(16) 0.0398(8) Uani 1 1 d . . . . .
H39D H 0.309322 0.216125 0.699940 0.060 Uiso 1 1 calc R U . . .
H39E H 0.372131 0.145774 0.692790 0.060 Uiso 1 1 calc R U . . .
H39F H 0.290023 0.165178 0.741655 0.060 Uiso 1 1 calc R U . . .
C40A C 0.9117(3) 0.9922(2) 0.84043(18) 0.0430(8) Uani 1 1 d . . . . .
H40A H 0.899350 0.979941 0.797193 0.065 Uiso 1 1 calc R U . . .
H40B H 0.984964 1.018830 0.854883 0.065 Uiso 1 1 calc R U . . .
H40C H 0.864804 1.027239 0.861625 0.065 Uiso 1 1 calc R U . . .
C40B C 0.2092(4) 0.0217(3) 0.6582(3) 0.0622(12) Uani 1 1 d . . . . .
H40D H 0.190330 0.024118 0.697865 0.093 Uiso 1 1 calc R U . . .
H40E H 0.277095 0.004981 0.651836 0.093 Uiso 1 1 calc R U . . .
H40F H 0.155078 -0.016702 0.627108 0.093 Uiso 1 1 calc R U . . .
C41A C 0.9092(3) 0.9336(2) 0.91966(15) 0.0437(9) Uani 1 1 d . . . . .
H41A H 0.861185 0.967487 0.940965 0.066 Uiso 1 1 calc R U . . .
H41B H 0.982037 0.961396 0.934241 0.066 Uiso 1 1 calc R U . . .
H41C H 0.896890 0.883833 0.926979 0.066 Uiso 1 1 calc R U . . .
C41B C 0.2410(3) 0.0997(2) 0.59203(17) 0.0456(9) Uani 1 1 d . . . . .
H41D H 0.246161 0.152550 0.590005 0.068 Uiso 1 1 calc R U . . .
H41E H 0.184381 0.062058 0.562240 0.068 Uiso 1 1 calc R U . . .
H41F H 0.307708 0.081718 0.583572 0.068 Uiso 1 1 calc R U . . .
C42A C 0.4235(2) 0.56429(17) 0.74057(12) 0.0222(5) Uani 1 1 d . . . . .
C42B C -0.1007(2) 0.44583(17) 0.76112(12) 0.0211(5) Uani 1 1 d . . . . .
C43A C 0.4000(2) 0.56991(16) 0.79816(12) 0.0219(5) Uani 1 1 d . . . . .
H43A H 0.378100 0.523229 0.806464 0.026 Uiso 1 1 calc R U . . .
C43B C -0.1329(2) 0.43425(17) 0.70163(12) 0.0219(5) Uani 1 1 d . . . . .
H43B H -0.134001 0.478326 0.689904 0.026 Uiso 1 1 calc R U . . .
C44A C 0.4092(2) 0.64505(16) 0.84313(12) 0.0212(5) Uani 1 1 d . . . . .
C44B C -0.1634(2) 0.35619(16) 0.65999(12) 0.0218(5) Uani 1 1 d . . . . .
N45A N 0.43991(18) 0.71063(14) 0.83153(10) 0.0214(4) Uani 1 1 d . . . . .
N45B N -0.16156(19) 0.29403(14) 0.67583(10) 0.0230(5) Uani 1 1 d . . . . .
C46A C 0.4505(2) 0.70678(16) 0.77559(12) 0.0208(5) Uani 1 1 d . . . . .
C46B C -0.1427(2) 0.30432(17) 0.73385(12) 0.0221(5) Uani 1 1 d . . . . .
C47A C 0.4426(2) 0.63394(17) 0.72836(12) 0.0221(5) Uani 1 1 d . . . . .
H47A H 0.450144 0.631550 0.688577 0.027 Uiso 1 1 calc R U . . .
C47B C -0.1118(2) 0.38013(17) 0.77807(12) 0.0228(5) Uani 1 1 d . . . . .
H47B H -0.098615 0.386974 0.819030 0.027 Uiso 1 1 calc R U . . .
C48A C 0.3902(2) 0.66096(17) 0.90750(12) 0.0236(5) Uani 1 1 d . . . . .
C48B C -0.1952(2) 0.33477(17) 0.59419(12) 0.0241(6) Uani 1 1 d . . . . .
C49A C 0.3494(3) 0.59056(19) 0.92351(15) 0.0342(7) Uani 1 1 d . . . . .
H49A H 0.349706 0.607796 0.967205 0.051 Uiso 1 1 calc R U . . .
H49B H 0.394407 0.551022 0.909525 0.051 Uiso 1 1 calc R U . . .
H49C H 0.277410 0.566849 0.904250 0.051 Uiso 1 1 calc R U . . .
C49B C -0.1998(3) 0.40209(19) 0.57318(14) 0.0372(8) Uani 1 1 d . . . . .
H49D H -0.212826 0.381045 0.529234 0.056 Uiso 1 1 calc R U . . .
H49E H -0.132812 0.440159 0.586101 0.056 Uiso 1 1 calc R U . . .
H49F H -0.256844 0.428973 0.590489 0.056 Uiso 1 1 calc R U . . .
N50A N 0.40837(19) 0.73510(15) 0.94167(10) 0.0237(5) Uani 1 1 d . . . . .
N50B N -0.21819(19) 0.26007(14) 0.56327(10) 0.0227(5) Uani 1 1 d . . . . .
C51A C 0.3978(2) 0.76294(18) 1.00608(12) 0.0263(6) Uani 1 1 d . . . . .
H51A H 0.462256 0.801451 1.028354 0.032 Uiso 1 1 calc R U . . .
H51B H 0.390793 0.717170 1.019137 0.032 Uiso 1 1 calc R U . . .
C51B C -0.2456(2) 0.22749(17) 0.49817(12) 0.0257(6) Uani 1 1 d . . . . .
H51C H -0.205035 0.185324 0.479560 0.031 Uiso 1 1 calc R U . . .
H51D H -0.225302 0.270183 0.482444 0.031 Uiso 1 1 calc R U . . .
C52A C 0.3021(3) 0.80281(18) 1.02169(13) 0.0286(6) Uani 1 1 d . . . . .
C52B C -0.3637(2) 0.19242(18) 0.47989(13) 0.0284(6) Uani 1 1 d . . . . .
C53A C 0.3075(3) 0.8389(2) 1.09018(14) 0.0371(7) Uani 1 1 d . . . . .
H53A H 0.311963 0.797494 1.106444 0.056 Uiso 1 1 calc R U . . .
H53B H 0.244273 0.860843 1.101785 0.056 Uiso 1 1 calc R U . . .
H53C H 0.369874 0.881441 1.106237 0.056 Uiso 1 1 calc R U . . .
C53B C -0.3781(3) 0.1527(2) 0.41115(14) 0.0403(8) Uani 1 1 d . . . . .
H53D H -0.350960 0.191895 0.393815 0.060 Uiso 1 1 calc R U . . .
H53E H -0.452964 0.131856 0.397180 0.060 Uiso 1 1 calc R U . . .
H53F H -0.339448 0.108798 0.398514 0.060 Uiso 1 1 calc R U . . .
C54A C 0.2016(3) 0.7392(2) 0.99734(16) 0.0404(8) Uani 1 1 d . . . . .
H54A H 0.197693 0.714881 0.953458 0.061 Uiso 1 1 calc R U . . .
H54B H 0.140174 0.763806 1.008675 0.061 Uiso 1 1 calc R U . . .
H54C H 0.202485 0.698078 1.014328 0.061 Uiso 1 1 calc R U . . .
C54B C -0.4264(3) 0.2588(2) 0.49884(17) 0.0417(8) Uani 1 1 d . . . . .
H54D H -0.417222 0.284891 0.542729 0.062 Uiso 1 1 calc R U . . .
H54E H -0.501060 0.236356 0.485043 0.062 Uiso 1 1 calc R U . . .
H54F H -0.401356 0.297819 0.480968 0.062 Uiso 1 1 calc R U . . .
C55A C 0.3024(4) 0.8677(2) 0.99626(18) 0.0487(10) Uani 1 1 d . . . . .
H55A H 0.367589 0.907470 1.011889 0.073 Uiso 1 1 calc R U . . .
H55B H 0.241982 0.893258 1.008186 0.073 Uiso 1 1 calc R U . . .
H55C H 0.297945 0.844051 0.952321 0.073 Uiso 1 1 calc R U . . .
C55B C -0.4003(3) 0.1310(2) 0.50786(16) 0.0445(9) Uani 1 1 d . . . . .
H55D H -0.359314 0.088562 0.495001 0.067 Uiso 1 1 calc R U . . .
H55E H -0.475027 0.108104 0.494714 0.067 Uiso 1 1 calc R U . . .
H55F H -0.389932 0.156919 0.551754 0.067 Uiso 1 1 calc R U . . .
C56A C 0.4709(2) 0.78668(17) 0.76999(12) 0.0223(5) Uani 1 1 d . . . . .
C56B C -0.1538(2) 0.22789(17) 0.74497(12) 0.0233(5) Uani 1 1 d . . . . .
C57A C 0.4881(3) 0.78797(18) 0.70886(13) 0.0295(6) Uani 1 1 d . . . . .
H57A H 0.426414 0.756238 0.680426 0.044 Uiso 1 1 calc R U . . .
H57B H 0.550338 0.765512 0.695411 0.044 Uiso 1 1 calc R U . . .
H57C H 0.498848 0.843011 0.710861 0.044 Uiso 1 1 calc R U . . .
C57B C -0.1398(3) 0.23490(19) 0.80913(14) 0.0320(7) Uani 1 1 d . . . . .
H57D H -0.194816 0.260253 0.830784 0.048 Uiso 1 1 calc R U . . .
H57E H -0.070637 0.267311 0.828022 0.048 Uiso 1 1 calc R U . . .
H57F H -0.144917 0.181728 0.810493 0.048 Uiso 1 1 calc R U . . .
N58A N 0.46790(19) 0.84580(14) 0.81865(11) 0.0230(5) Uani 1 1 d . . . . .
N58B N -0.17971(19) 0.16454(15) 0.69754(11) 0.0248(5) Uani 1 1 d . . . . .
C59A C 0.4828(2) 0.92793(17) 0.82175(13) 0.0261(6) Uani 1 1 d . . . . .
H59A H 0.518740 0.931806 0.787032 0.031 Uiso 1 1 calc R U . . .
H59B H 0.528810 0.963133 0.858845 0.031 Uiso 1 1 calc R U . . .
C59B C -0.1981(3) 0.08514(18) 0.69957(14) 0.0295(6) Uani 1 1 d . . . . .
H59C H -0.171693 0.088508 0.739861 0.035 Uiso 1 1 calc R U . . .
H59D H -0.158540 0.051080 0.669673 0.035 Uiso 1 1 calc R U . . .
C60A C 0.3783(2) 0.95694(17) 0.82154(13) 0.0264(6) Uani 1 1 d . . . . .
C60B C -0.3161(3) 0.04699(18) 0.68618(14) 0.0297(6) Uani 1 1 d . . . . .
C61A C 0.3138(3) 0.94235(19) 0.86986(14) 0.0312(6) Uani 1 1 d . . . . .
H61A H 0.294041 0.884955 0.860413 0.047 Uiso 1 1 calc R U . . .
H61B H 0.250156 0.964892 0.870998 0.047 Uiso 1 1 calc R U . . .
H61C H 0.355937 0.967884 0.909089 0.047 Uiso 1 1 calc R U . . .
C61B C -0.3275(3) -0.0366(2) 0.68710(16) 0.0374(7) Uani 1 1 d . . . . .
H61D H -0.289773 -0.068527 0.655523 0.056 Uiso 1 1 calc R U . . .
H61E H -0.402109 -0.061728 0.680049 0.056 Uiso 1 1 calc R U . . .
H61F H -0.297903 -0.033360 0.726320 0.056 Uiso 1 1 calc R U . . .
C62A C 0.4057(3) 1.0468(2) 0.83576(18) 0.0397(8) Uani 1 1 d . . . . .
H62A H 0.341593 1.066184 0.830298 0.060 Uiso 1 1 calc R U . . .
H62B H 0.455504 1.057201 0.808628 0.060 Uiso 1 1 calc R U . . .
H62C H 0.437695 1.074313 0.877434 0.060 Uiso 1 1 calc R U . . .
C62B C -0.3777(3) 0.0950(2) 0.73446(18) 0.0407(8) Uani 1 1 d . . . . .
H62D H -0.351378 0.096309 0.773705 0.061 Uiso 1 1 calc R U . . .
H62E H -0.452394 0.070053 0.725369 0.061 Uiso 1 1 calc R U . . .
H62F H -0.368802 0.149461 0.735306 0.061 Uiso 1 1 calc R U . . .
C63A C 0.3134(3) 0.9154(2) 0.75999(15) 0.0365(7) Uani 1 1 d . . . . .
H63A H 0.352751 0.927664 0.729475 0.055 Uiso 1 1 calc R U . . .
H63B H 0.246738 0.934174 0.761293 0.055 Uiso 1 1 calc R U . . .
H63C H 0.299065 0.857665 0.749855 0.055 Uiso 1 1 calc R U . . .
C63B C -0.3584(3) 0.0422(3) 0.62458(17) 0.0507(11) Uani 1 1 d . . . . .
H63D H -0.352798 0.096074 0.624583 0.076 Uiso 1 1 calc R U . . .
H63E H -0.432254 0.015059 0.615519 0.076 Uiso 1 1 calc R U . . .
H63F H -0.317264 0.012318 0.594023 0.076 Uiso 1 1 calc R U . . .
O80A O 0.4340(5) 0.4025(3) 0.39196(19) 0.0635(16) Uani 0.5 1 d D . P A -1
O80B O 0.0088(4) 0.4280(3) 0.91754(18) 0.0505(13) Uani 0.5 1 d D . P B -1
C81A C 0.3791(5) 0.4674(4) 0.4126(2) 0.056(2) Uani 0.5 1 d D . P A -1
H81A H 0.304526 0.449818 0.395307 0.068 Uiso 0.5 1 calc R U P A -1
H81B H 0.411574 0.511436 0.400477 0.068 Uiso 0.5 1 calc R U P A -1
C81B C -0.0612(5) 0.4152(3) 0.9593(3) 0.0536(19) Uani 0.5 1 d D . P B -1
H81C H -0.032163 0.385842 0.981626 0.064 Uiso 0.5 1 calc R U P B -1
H81D H -0.130770 0.384312 0.938092 0.064 Uiso 0.5 1 calc R U P B -1
C82A C 0.3874(7) 0.4948(4) 0.4810(2) 0.081(3) Uani 0.5 1 d D U P A -1
H82A H 0.328329 0.465675 0.494144 0.097 Uiso 0.5 1 calc R U P A -1
H82B H 0.389085 0.552765 0.500055 0.097 Uiso 0.5 1 calc R U P A -1
C82B C -0.0711(6) 0.4983(4) 1.0023(3) 0.073(3) Uani 0.5 1 d D . P B -1
H82C H -0.086167 0.498552 1.042429 0.088 Uiso 0.5 1 calc R U P B -1
H82D H -0.126595 0.518675 0.986139 0.088 Uiso 0.5 1 calc R U P B -1
C83A C 0.4924(6) 0.4739(4) 0.4952(2) 0.083(3) Uani 0.5 1 d D . P A -1
H83A H 0.552625 0.515840 0.496850 0.100 Uiso 0.5 1 calc R U P A -1
H83B H 0.495012 0.465661 0.533753 0.100 Uiso 0.5 1 calc R U P A -1
C83B C 0.0384(7) 0.5468(3) 1.0047(3) 0.084(3) Uani 0.5 1 d D U P B -1
H83C H 0.036352 0.603744 1.014834 0.101 Uiso 0.5 1 calc R U P B -1
H83D H 0.089149 0.541760 1.034393 0.101 Uiso 0.5 1 calc R U P B -1
C84A C 0.4913(6) 0.3964(4) 0.4419(3) 0.066(2) Uani 0.5 1 d D . P A -1
H84A H 0.563944 0.389989 0.433192 0.079 Uiso 0.5 1 calc R U P A -1
H84B H 0.456328 0.350116 0.450610 0.079 Uiso 0.5 1 calc R U P A -1
C84B C 0.0662(6) 0.5084(4) 0.9409(3) 0.089(3) Uani 0.5 1 d D U P B -1
H84C H 0.046214 0.537567 0.915895 0.107 Uiso 0.5 1 calc R U P B -1
H84D H 0.142736 0.509340 0.941116 0.107 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1049
-1 0 0 0.1099
0 1 1 0.0400
0 -1 -1 0.0400
0 0 -1 0.0313
0 0 1 0.0353
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
Cl2A Cu1A Cu3A 52.77(2) . . ?
Cl2A Cu1A N28A 110.79(7) . . ?
Cl2A Cu1A N36A 106.80(7) . . ?
N23A Cu1A Cl2A 153.70(7) . . ?
N23A Cu1A Cu3A 101.02(7) . . ?
N23A Cu1A N28A 74.49(9) . . ?
N23A Cu1A N36A 75.06(9) . . ?
N28A Cu1A Cu3A 111.83(6) . . ?
N36A Cu1A Cu3A 96.24(6) . . ?
N36A Cu1A N28A 141.76(9) . . ?
Cl2B Cu1B Cu3B 52.23(2) . . ?
Cl2B Cu1B N36B 102.10(7) . . ?
N23B Cu1B Cl2B 150.06(7) . . ?
N23B Cu1B Cu3B 97.88(7) . . ?
N23B Cu1B N28B 75.35(9) . . ?
N23B Cu1B N36B 74.14(9) . . ?
N28B Cu1B Cl2B 115.89(7) . . ?
N28B Cu1B Cu3B 114.64(7) . . ?
N28B Cu1B N36B 141.65(9) . . ?
N36B Cu1B Cu3B 92.15(7) . . ?
Cu1A Cl2A Cu3A 74.73(3) . . ?
Cu3B Cl2B Cu1B 75.10(3) . . ?
Cl2A Cu3A Cu1A 52.50(2) . . ?
Cl2A Cu3A N58A 109.83(7) . . ?
N45A Cu3A Cu1A 96.38(7) . . ?
N45A Cu3A Cl2A 148.48(7) . . ?
N45A Cu3A N50A 75.72(9) . . ?
N45A Cu3A N58A 74.58(9) . . ?
N50A Cu3A Cu1A 95.60(7) . . ?
N50A Cu3A Cl2A 108.72(7) . . ?
N50A Cu3A N58A 141.04(9) . . ?
N58A Cu3A Cu1A 112.21(7) . . ?
Cl2B Cu3B Cu1B 52.67(2) . . ?
Cl2B Cu3B N50B 105.24(6) . . ?
Cl2B Cu3B N58B 112.26(7) . . ?
N45B Cu3B Cu1B 100.74(7) . . ?
N45B Cu3B Cl2B 153.20(7) . . ?
N45B Cu3B N50B 75.13(9) . . ?
N45B Cu3B N58B 74.51(9) . . ?
N50B Cu3B Cu1B 90.75(6) . . ?
N50B Cu3B N58B 141.89(9) . . ?
N58B Cu3B Cu1B 117.13(7) . . ?
Cl6A Cu4A Cl5A 172.72(4) . . ?
Cl6B Cu4B Cl5B 172.10(5) . . ?
C11A C10A C15A 120.0(3) . . ?
C11A C10A C20A 117.3(3) . . ?
C15A C10A C20A 122.7(2) . . ?
C11B C10B C15B 119.6(3) . . ?
C11B C10B C20B 116.1(2) . . ?
C15B C10B C20B 124.3(3) . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.1(3) . . ?
C12A C11A H11A 119.0 . . ?
C10B C11B H11B 119.0 . . ?
C10B C11B C12B 122.1(3) . . ?
C12B C11B H11B 119.0 . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A C11A 119.3(3) . . ?
C13A C12A H12A 120.4 . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B C11B 119.7(3) . . ?
C13B C12B H12B 120.2 . . ?
C12A C13A H13A 119.4 . . ?
C12A C13A C14A 121.2(3) . . ?
C14A C13A H13A 119.4 . . ?
C12B C13B H13B 119.6 . . ?
C12B C13B C14B 120.7(3) . . ?
C14B C13B H13B 119.6 . . ?
C13A C14A C15A 120.3(3) . . ?
C13A C14A C19A 119.8(3) . . ?
C19A C14A C15A 119.8(3) . . ?
C13B C14B C15B 120.3(3) . . ?
C19B C14B C13B 119.1(3) . . ?
C19B C14B C15B 120.6(3) . . ?
C14A C15A C10A 116.7(3) . . ?
C14A C15A C16A 117.5(3) . . ?
C16A C15A C10A 125.7(2) . . ?
C10B C15B C16B 125.8(3) . . ?
C14B C15B C10B 117.4(3) . . ?
C14B C15B C16B 116.8(3) . . ?
C15A C16A C42A 123.8(3) . . ?
C17A C16A C15A 120.0(3) . . ?
C17A C16A C42A 116.1(3) . . ?
C15B C16B C42B 123.7(2) . . ?
C17B C16B C15B 120.0(3) . . ?
C17B C16B C42B 116.1(3) . . ?
C16A C17A H17A 119.4 . . ?
C16A C17A C18A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C16B C17B H17B 119.1 . . ?
C16B C17B C18B 121.9(3) . . ?
C18B C17B H17B 119.1 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0(3) . . ?
C19A C18A H18A 120.0 . . ?
C17B C18B H18B 120.3 . . ?
C19B C18B C17B 119.3(3) . . ?
C19B C18B H18B 120.3 . . ?
C14A C19A H19A 119.6 . . ?
C18A C19A C14A 120.9(3) . . ?
C18A C19A H19A 119.6 . . ?
C14B C19B H19B 119.5 . . ?
C18B C19B C14B 120.9(3) . . ?
C18B C19B H19B 119.5 . . ?
C21A C20A C10A 120.9(2) . . ?
C25A C20A C10A 120.6(2) . . ?
C25A C20A C21A 118.4(2) . . ?
C21B C20B C10B 119.9(2) . . ?
C25B C20B C10B 122.3(2) . . ?
C25B C20B C21B 117.8(2) . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 118.9(3) . . ?
C22A C21A H21A 120.5 . . ?
C20B C21B H21B 120.4 . . ?
C22B C21B C20B 119.2(3) . . ?
C22B C21B H21B 120.4 . . ?
C21A C22A C26A 124.9(3) . . ?
N23A C22A C21A 121.1(3) . . ?
N23A C22A C26A 114.1(2) . . ?
C21B C22B C26B 124.5(3) . . ?
N23B C22B C21B 121.3(2) . . ?
N23B C22B C26B 114.1(2) . . ?
C22A N23A Cu1A 119.20(19) . . ?
C24A N23A Cu1A 119.72(19) . . ?
C24A N23A C22A 120.6(2) . . ?
C22B N23B Cu1B 119.45(19) . . ?
C22B N23B C24B 120.4(2) . . ?
C24B N23B Cu1B 119.67(19) . . ?
N23A C24A C25A 121.1(3) . . ?
N23A C24A C34A 114.7(2) . . ?
C25A C24A C34A 124.1(2) . . ?
N23B C24B C25B 120.6(3) . . ?
N23B C24B C34B 114.1(2) . . ?
C25B C24B C34B 125.2(3) . . ?
C20A C25A H25A 120.5 . . ?
C24A C25A C20A 119.0(3) . . ?
C24A C25A H25A 120.5 . . ?
C20B C25B C24B 119.8(2) . . ?
C20B C25B H25B 120.1 . . ?
C24B C25B H25B 120.1 . . ?
C27A C26A C22A 117.2(2) . . ?
N28A C26A C22A 114.7(2) . . ?
N28A C26A C27A 128.0(3) . . ?
C22B C26B C27B 117.2(3) . . ?
N28B C26B C22B 115.2(3) . . ?
N28B C26B C27B 127.6(3) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26A N28A Cu1A 112.70(19) . . ?
C26A N28A C29A 123.6(3) . . ?
C29A N28A Cu1A 122.01(19) . . ?
C26B N28B Cu1B 113.58(19) . . ?
C26B N28B C29B 121.7(3) . . ?
C29B N28B Cu1B 123.54(19) . . ?
N28A C29A H29A 109.4 . . ?
N28A C29A H29B 109.4 . . ?
N28A C29A C30A 111.2(2) . . ?
H29A C29A H29B 108.0 . . ?
C30A C29A H29A 109.4 . . ?
C30A C29A H29B 109.4 . . ?
N28B C29B H29C 109.0 . . ?
N28B C29B H29D 109.0 . . ?
N28B C29B C30B 113.1(3) . . ?
H29C C29B H29D 107.8 . . ?
C30B C29B H29C 109.0 . . ?
C30B C29B H29D 109.0 . . ?
C31A C30A C29A 110.2(2) . . ?
C31A C30A C32A 108.7(2) . . ?
C31A C30A C33A 110.2(3) . . ?
C32A C30A C29A 107.6(2) . . ?
C33A C30A C29A 111.0(2) . . ?
C33A C30A C32A 109.0(2) . . ?
C31B C30B C29B 105.8(3) . . ?
C32B C30B C29B 110.0(3) . . ?
C32B C30B C31B 108.5(3) . . ?
C33B C30B C29B 111.2(3) . . ?
C33B C30B C31B 110.2(3) . . ?
C33B C30B C32B 111.0(3) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C24A C34A C35A 116.9(2) . . ?
N36A C34A C24A 114.9(2) . . ?
N36A C34A C35A 128.2(3) . . ?
C24B C34B C35B 117.6(3) . . ?
N36B C34B C24B 114.8(3) . . ?
N36B C34B C35B 127.6(3) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34A N36A Cu1A 113.34(19) . . ?
C34A N36A C37A 122.0(2) . . ?
C37A N36A Cu1A 122.96(18) . . ?
C34B N36B Cu1B 111.9(2) . . ?
C34B N36B C37B 122.5(3) . . ?
C37B N36B Cu1B 122.0(2) . . ?
N36A C37A H37A 109.1 . . ?
N36A C37A H37B 109.1 . . ?
N36A C37A C38A 112.5(2) . . ?
H37A C37A H37B 107.8 . . ?
C38A C37A H37A 109.1 . . ?
C38A C37A H37B 109.1 . . ?
N36B C37B H37C 109.2 . . ?
N36B C37B H37D 109.2 . . ?
N36B C37B C38B 112.0(3) . . ?
H37C C37B H37D 107.9 . . ?
C38B C37B H37C 109.2 . . ?
C38B C37B H37D 109.2 . . ?
C39A C38A C37A 110.6(2) . . ?
C39A C38A C40A 109.5(3) . . ?
C39A C38A C41A 110.0(3) . . ?
C40A C38A C37A 106.6(3) . . ?
C41A C38A C37A 110.3(3) . . ?
C41A C38A C40A 109.7(3) . . ?
C39B C38B C37B 110.2(3) . . ?
C39B C38B C40B 109.3(3) . . ?
C40B C38B C37B 106.9(3) . . ?
C41B C38B C37B 111.1(3) . . ?
C41B C38B C39B 109.7(3) . . ?
C41B C38B C40B 109.6(3) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38B C41B H41D 109.5 . . ?
C38B C41B H41E 109.5 . . ?
C38B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43A C42A C16A 121.1(3) . . ?
C47A C42A C16A 120.3(3) . . ?
C47A C42A C43A 118.5(2) . . ?
C43B C42B C16B 120.0(3) . . ?
C47B C42B C16B 120.9(2) . . ?
C47B C42B C43B 119.0(2) . . ?
C42A C43A H43A 120.5 . . ?
C44A C43A C42A 119.0(3) . . ?
C44A C43A H43A 120.5 . . ?
C42B C43B H43B 120.9 . . ?
C44B C43B C42B 118.3(3) . . ?
C44B C43B H43B 120.9 . . ?
C43A C44A C48A 125.3(3) . . ?
N45A C44A C43A 120.6(3) . . ?
N45A C44A C48A 114.1(2) . . ?
C43B C44B C48B 124.1(3) . . ?
N45B C44B C43B 121.4(3) . . ?
N45B C44B C48B 114.5(2) . . ?
C44A N45A Cu3A 119.02(18) . . ?
C46A N45A Cu3A 119.41(19) . . ?
C46A N45A C44A 121.2(2) . . ?
C44B N45B Cu3B 118.90(19) . . ?
C44B N45B C46B 120.6(2) . . ?
C46B N45B Cu3B 119.9(2) . . ?
N45A C46A C47A 121.0(3) . . ?
N45A C46A C56A 113.8(2) . . ?
C47A C46A C56A 125.2(3) . . ?
N45B C46B C47B 121.1(3) . . ?
N45B C46B C56B 114.1(2) . . ?
C47B C46B C56B 124.7(3) . . ?
C42A C47A H47A 120.7 . . ?
C46A C47A C42A 118.7(3) . . ?
C46A C47A H47A 120.7 . . ?
C42B C47B H47B 120.6 . . ?
C46B C47B C42B 118.7(3) . . ?
C46B C47B H47B 120.6 . . ?
C49A C48A C44A 117.4(2) . . ?
N50A C48A C44A 114.4(3) . . ?
N50A C48A C49A 128.2(3) . . ?
C49B C48B C44B 117.3(2) . . ?
N50B C48B C44B 114.6(3) . . ?
N50B C48B C49B 128.0(3) . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48A N50A Cu3A 114.52(19) . . ?
C48A N50A C51A 122.9(3) . . ?
C51A N50A Cu3A 121.59(19) . . ?
C48B N50B Cu3B 113.20(18) . . ?
C48B N50B C51B 122.8(2) . . ?
C51B N50B Cu3B 121.57(18) . . ?
N50A C51A H51A 109.2 . . ?
N50A C51A H51B 109.2 . . ?
N50A C51A C52A 112.1(2) . . ?
H51A C51A H51B 107.9 . . ?
C52A C51A H51A 109.2 . . ?
C52A C51A H51B 109.2 . . ?
N50B C51B H51C 109.1 . . ?
N50B C51B H51D 109.1 . . ?
N50B C51B C52B 112.6(2) . . ?
H51C C51B H51D 107.8 . . ?
C52B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C53A C52A C51A 107.3(3) . . ?
C53A C52A C54A 108.6(3) . . ?
C54A C52A C51A 109.0(3) . . ?
C55A C52A C51A 111.4(3) . . ?
C55A C52A C53A 109.9(3) . . ?
C55A C52A C54A 110.6(3) . . ?
C53B C52B C51B 106.5(3) . . ?
C54B C52B C51B 109.9(3) . . ?
C54B C52B C53B 108.8(3) . . ?
C54B C52B C55B 110.6(3) . . ?
C55B C52B C51B 110.6(3) . . ?
C55B C52B C53B 110.2(3) . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C57A C56A C46A 117.2(2) . . ?
N58A C56A C46A 114.7(2) . . ?
N58A C56A C57A 128.0(3) . . ?
C57B C56B C46B 117.0(2) . . ?
N58B C56B C46B 114.5(2) . . ?
N58B C56B C57B 128.3(3) . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56A N58A Cu3A 112.25(19) . . ?
C56A N58A C59A 122.8(2) . . ?
C59A N58A Cu3A 122.63(18) . . ?
C56B N58B Cu3B 113.62(19) . . ?
C56B N58B C59B 122.5(3) . . ?
C59B N58B Cu3B 123.09(19) . . ?
N58A C59A H59A 109.1 . . ?
N58A C59A H59B 109.1 . . ?
N58A C59A C60A 112.4(2) . . ?
H59A C59A H59B 107.9 . . ?
C60A C59A H59A 109.1 . . ?
C60A C59A H59B 109.1 . . ?
N58B C59B H59C 109.4 . . ?
N58B C59B H59D 109.4 . . ?
N58B C59B C60B 111.3(3) . . ?
H59C C59B H59D 108.0 . . ?
C60B C59B H59C 109.4 . . ?
C60B C59B H59D 109.4 . . ?
C61A C60A C59A 110.8(3) . . ?
C61A C60A C62A 109.0(3) . . ?
C61A C60A C63A 109.5(3) . . ?
C62A C60A C59A 107.0(3) . . ?
C63A C60A C59A 111.1(3) . . ?
C63A C60A C62A 109.4(3) . . ?
C61B C60B C59B 107.7(3) . . ?
C62B C60B C59B 110.4(3) . . ?
C62B C60B C61B 108.7(3) . . ?
C63B C60B C59B 110.1(3) . . ?
C63B C60B C61B 109.8(3) . . ?
C63B C60B C62B 110.1(3) . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60A C63A H63A 109.5 . . ?
C60A C63A H63B 109.5 . . ?
C60A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C60B C63B H63D 109.5 . . ?
C60B C63B H63E 109.5 . . ?
C60B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C81A O80A C84A 110.11(6) . . ?
C84B O80B C81B 110.08(6) . . ?
O80A C81A H81A 110.4 . . ?
O80A C81A H81B 110.4 . . ?
O80A C81A C82A 106.46(8) . . ?
H81A C81A H81B 108.6 . . ?
C82A C81A H81A 110.4 . . ?
C82A C81A H81B 110.4 . . ?
O80B C81B H81C 110.6 . . ?
O80B C81B H81D 110.6 . . ?
O80B C81B C82B 105.67(9) . . ?
H81C C81B H81D 108.7 . . ?
C82B C81B H81C 110.6 . . ?
C82B C81B H81D 110.6 . . ?
C81A C82A H82A 111.4 . . ?
C81A C82A H82B 111.4 . . ?
C81A C82A C83A 101.94(9) . . ?
H82A C82A H82B 109.2 . . ?
C83A C82A H82A 111.4 . . ?
C83A C82A H82B 111.4 . . ?
C81B C82B H82C 111.4 . . ?
C81B C82B H82D 111.4 . . ?
C81B C82B C83B 101.63(9) . . ?
H82C C82B H82D 109.3 . . ?
C83B C82B H82C 111.4 . . ?
C83B C82B H82D 111.4 . . ?
C82A C83A H83A 111.4 . . ?
C82A C83A H83B 111.4 . . ?
H83A C83A H83B 109.3 . . ?
C84A C83A C82A 101.72(9) . . ?
C84A C83A H83A 111.4 . . ?
C84A C83A H83B 111.4 . . ?
C82B C83B H83C 111.3 . . ?
C82B C83B H83D 111.3 . . ?
H83C C83B H83D 109.2 . . ?
C84B C83B C82B 102.45(9) . . ?
C84B C83B H83C 111.3 . . ?
C84B C83B H83D 111.3 . . ?
O80A C84A C83A 106.09(8) . . ?
O80A C84A H84A 110.5 . . ?
O80A C84A H84B 110.5 . . ?
C83A C84A H84A 110.5 . . ?
C83A C84A H84B 110.5 . . ?
H84A C84A H84B 108.7 . . ?
O80B C84B C83B 106.87(7) . . ?
O80B C84B H84C 110.3 . . ?
O80B C84B H84D 110.3 . . ?
C83B C84B H84C 110.3 . . ?
C83B C84B H84D 110.3 . . ?
H84C C84B H84D 108.6 . . ?
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
Cu1A Cl2A 2.2191(8) . ?
Cu1A Cu3A 2.6982(6) . ?
Cu1A N23A 2.005(2) . ?
Cu1A N28A 2.254(2) . ?
Cu1A N36A 2.247(2) . ?
Cu1B Cl2B 2.2318(8) . ?
Cu1B Cu3B 2.7124(6) . ?
Cu1B N23B 2.005(2) . ?
Cu1B N28B 2.229(3) . ?
Cu1B N36B 2.264(3) . ?
Cl2A Cu3A 2.2268(8) . ?
Cl2B Cu3B 2.2187(8) . ?
Cu3A N45A 2.005(2) . ?
Cu3A N50A 2.191(2) . ?
Cu3A N58A 2.241(2) . ?
Cu3B N45B 2.008(2) . ?
Cu3B N50B 2.230(2) . ?
Cu3B N58B 2.255(2) . ?
Cu4A Cl5A 2.1137(10) . ?
Cu4A Cl6A 2.1126(10) . ?
Cu4B Cl5B 2.1072(15) . ?
Cu4B Cl6B 2.1040(14) . ?
C10A C11A 1.367(4) . ?
C10A C15A 1.452(4) . ?
C10A C20A 1.488(4) . ?
C10B C11B 1.377(4) . ?
C10B C15B 1.441(4) . ?
C10B C20B 1.488(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.409(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.404(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.360(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.362(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.417(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.420(4) . ?
C14A C15A 1.428(4) . ?
C14A C19A 1.424(4) . ?
C14B C15B 1.429(4) . ?
C14B C19B 1.415(4) . ?
C15A C16A 1.435(4) . ?
C15B C16B 1.442(4) . ?
C16A C17A 1.380(4) . ?
C16A C42A 1.485(4) . ?
C16B C17B 1.379(4) . ?
C16B C42B 1.486(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.408(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.406(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.354(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.366(5) . ?
C19A H19A 0.9500 . ?
C19B H19B 0.9500 . ?
C20A C21A 1.402(4) . ?
C20A C25A 1.396(4) . ?
C20B C21B 1.403(4) . ?
C20B C25B 1.386(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.391(4) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.391(4) . ?
C22A N23A 1.341(4) . ?
C22A C26A 1.504(4) . ?
C22B N23B 1.332(4) . ?
C22B C26B 1.506(4) . ?
N23A C24A 1.335(4) . ?
N23B C24B 1.340(4) . ?
C24A C25A 1.394(4) . ?
C24A C34A 1.501(4) . ?
C24B C25B 1.397(4) . ?
C24B C34B 1.493(4) . ?
C25A H25A 0.9500 . ?
C25B H25B 0.9500 . ?
C26A C27A 1.503(4) . ?
C26A N28A 1.277(4) . ?
C26B C27B 1.509(4) . ?
C26B N28B 1.277(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
N28A C29A 1.462(3) . ?
N28B C29B 1.468(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.545(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.538(4) . ?
C30A C31A 1.527(4) . ?
C30A C32A 1.537(4) . ?
C30A C33A 1.531(4) . ?
C30B C31B 1.533(4) . ?
C30B C32B 1.527(5) . ?
C30B C33B 1.522(5) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A C35A 1.502(4) . ?
C34A N36A 1.282(4) . ?
C34B C35B 1.503(4) . ?
C34B N36B 1.277(4) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
N36A C37A 1.462(4) . ?
N36B C37B 1.461(4) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.545(4) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.536(5) . ?
C38A C39A 1.523(5) . ?
C38A C40A 1.529(4) . ?
C38A C41A 1.529(4) . ?
C38B C39B 1.531(5) . ?
C38B C40B 1.532(5) . ?
C38B C41B 1.527(5) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A C43A 1.399(4) . ?
C42A C47A 1.398(4) . ?
C42B C43B 1.401(4) . ?
C42B C47B 1.394(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.393(4) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.398(4) . ?
C44A N45A 1.334(4) . ?
C44A C48A 1.504(4) . ?
C44B N45B 1.330(4) . ?
C44B C48B 1.506(4) . ?
N45A C46A 1.333(4) . ?
N45B C46B 1.343(4) . ?
C46A C47A 1.390(4) . ?
C46A C56A 1.502(4) . ?
C46B C47B 1.392(4) . ?
C46B C56B 1.506(4) . ?
C47A H47A 0.9500 . ?
C47B H47B 0.9500 . ?
C48A C49A 1.499(4) . ?
C48A N50A 1.285(4) . ?
C48B C49B 1.503(4) . ?
C48B N50B 1.277(4) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
N50A C51A 1.463(3) . ?
N50B C51B 1.462(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.535(4) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.539(4) . ?
C52A C53A 1.528(4) . ?
C52A C54A 1.532(5) . ?
C52A C55A 1.522(5) . ?
C52B C53B 1.533(4) . ?
C52B C54B 1.519(5) . ?
C52B C55B 1.531(5) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56A C57A 1.502(4) . ?
C56A N58A 1.283(4) . ?
C56B C57B 1.500(4) . ?
C56B N58B 1.282(4) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
N58A C59A 1.462(4) . ?
N58B C59B 1.456(4) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.537(4) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.542(4) . ?
C60A C61A 1.532(4) . ?
C60A C62A 1.533(4) . ?
C60A C63A 1.532(4) . ?
C60B C61B 1.526(4) . ?
C60B C62B 1.526(5) . ?
C60B C63B 1.524(4) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
O80A C81A 1.4334(9) . ?
O80A C84A 1.4347(9) . ?
O80B C81B 1.4358(9) . ?
O80B C84B 1.4317(9) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.5273(10) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.5309(10) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C82A C83A 1.5336(10) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C82B C83B 1.5318(10) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.5291(10) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C83B C84B 1.5235(10) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 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
Cu1A N23A C24A C25A -164.0(2) . . . . ?
Cu1A N23A C24A C34A 11.6(3) . . . . ?
Cu1A N28A C29A C30A -91.8(3) . . . . ?
Cu1A N36A C37A C38A 87.0(3) . . . . ?
Cu1B N23B C24B C25B -165.0(2) . . . . ?
Cu1B N23B C24B C34B 12.4(3) . . . . ?
Cu1B N28B C29B C30B -74.3(3) . . . . ?
Cu1B N36B C37B C38B 96.9(3) . . . . ?
Cu3A N45A C46A C47A 165.2(2) . . . . ?
Cu3A N45A C46A C56A -14.8(3) . . . . ?
Cu3A N50A C51A C52A 83.4(3) . . . . ?
Cu3A N58A C59A C60A -97.2(3) . . . . ?
Cu3B N45B C46B C47B 163.0(2) . . . . ?
Cu3B N45B C46B C56B -14.7(3) . . . . ?
Cu3B N50B C51B C52B 92.4(3) . . . . ?
Cu3B N58B C59B C60B -83.1(3) . . . . ?
C10A C11A C12A C13A 1.4(5) . . . . ?
C10A C15A C16A C17A 170.2(3) . . . . ?
C10A C15A C16A C42A -14.0(4) . . . . ?
C10A C20A C21A C22A -173.1(3) . . . . ?
C10A C20A C25A C24A 172.2(3) . . . . ?
C10B C11B C12B C13B 1.1(4) . . . . ?
C10B C15B C16B C17B 172.7(3) . . . . ?
C10B C15B C16B C42B -12.1(4) . . . . ?
C10B C20B C21B C22B -174.7(3) . . . . ?
C10B C20B C25B C24B 173.6(3) . . . . ?
C11A C10A C15A C14A -7.0(4) . . . . ?
C11A C10A C15A C16A 174.3(3) . . . . ?
C11A C10A C20A C21A -59.1(4) . . . . ?
C11A C10A C20A C25A 120.7(3) . . . . ?
C11A C12A C13A C14A -2.5(5) . . . . ?
C11B C10B C15B C14B -5.8(4) . . . . ?
C11B C10B C15B C16B 174.1(3) . . . . ?
C11B C10B C20B C21B -57.4(4) . . . . ?
C11B C10B C20B C25B 121.1(3) . . . . ?
C11B C12B C13B C14B -2.7(4) . . . . ?
C12A C13A C14A C15A -1.3(5) . . . . ?
C12A C13A C14A C19A 177.9(3) . . . . ?
C12B C13B C14B C15B -0.1(4) . . . . ?
C12B C13B C14B C19B 179.5(3) . . . . ?
C13A C14A C15A C10A 5.9(4) . . . . ?
C13A C14A C15A C16A -175.2(3) . . . . ?
C13A C14A C19A C18A -178.3(3) . . . . ?
C13B C14B C15B C10B 4.3(4) . . . . ?
C13B C14B C15B C16B -175.6(3) . . . . ?
C13B C14B C19B C18B -178.9(3) . . . . ?
C14A C15A C16A C17A -8.5(4) . . . . ?
C14A C15A C16A C42A 167.3(3) . . . . ?
C14B C15B C16B C17B -7.4(4) . . . . ?
C14B C15B C16B C42B 167.8(3) . . . . ?
C15A C10A C11A C12A 3.5(4) . . . . ?
C15A C10A C20A C21A 124.0(3) . . . . ?
C15A C10A C20A C25A -56.2(4) . . . . ?
C15A C14A C19A C18A 1.0(5) . . . . ?
C15A C16A C17A C18A 5.1(5) . . . . ?
C15A C16A C42A C43A -53.7(4) . . . . ?
C15A C16A C42A C47A 129.5(3) . . . . ?
C15B C10B C11B C12B 3.3(4) . . . . ?
C15B C10B C20B C21B 123.5(3) . . . . ?
C15B C10B C20B C25B -57.9(4) . . . . ?
C15B C14B C19B C18B 0.7(5) . . . . ?
C15B C16B C17B C18B 4.8(5) . . . . ?
C15B C16B C42B C43B -54.9(4) . . . . ?
C15B C16B C42B C47B 127.1(3) . . . . ?
C16A C17A C18A C19A 1.6(5) . . . . ?
C16A C42A C43A C44A 175.3(3) . . . . ?
C16A C42A C47A C46A -175.2(3) . . . . ?
C16B C17B C18B C19B 0.9(5) . . . . ?
C16B C42B C43B C44B 174.5(3) . . . . ?
C16B C42B C47B C46B -174.4(3) . . . . ?
C17A C16A C42A C43A 122.2(3) . . . . ?
C17A C16A C42A C47A -54.6(4) . . . . ?
C17A C18A C19A C14A -4.7(5) . . . . ?
C17B C16B C42B C43B 120.5(3) . . . . ?
C17B C16B C42B C47B -57.5(4) . . . . ?
C17B C18B C19B C14B -3.7(5) . . . . ?
C19A C14A C15A C10A -173.3(3) . . . . ?
C19A C14A C15A C16A 5.5(4) . . . . ?
C19B C14B C15B C10B -175.3(3) . . . . ?
C19B C14B C15B C16B 4.8(4) . . . . ?
C20A C10A C11A C12A -173.5(3) . . . . ?
C20A C10A C15A C14A 169.8(3) . . . . ?
C20A C10A C15A C16A -8.9(4) . . . . ?
C20A C21A C22A N23A 1.1(4) . . . . ?
C20A C21A C22A C26A -179.8(3) . . . . ?
C20B C10B C11B C12B -175.8(3) . . . . ?
C20B C10B C15B C14B 173.2(3) . . . . ?
C20B C10B C15B C16B -6.9(4) . . . . ?
C20B C21B C22B N23B 1.4(4) . . . . ?
C20B C21B C22B C26B 178.4(3) . . . . ?
C21A C20A C25A C24A -8.0(4) . . . . ?
C21A C22A N23A Cu1A 163.1(2) . . . . ?
C21A C22A N23A C24A -8.7(4) . . . . ?
C21A C22A C26A C27A 0.6(4) . . . . ?
C21A C22A C26A N28A 178.7(3) . . . . ?
C21B C20B C25B C24B -7.8(4) . . . . ?
C21B C22B N23B Cu1B 163.8(2) . . . . ?
C21B C22B N23B C24B -8.5(4) . . . . ?
C21B C22B C26B C27B 6.7(5) . . . . ?
C21B C22B C26B N28B -175.6(3) . . . . ?
C22A N23A C24A C25A 7.7(4) . . . . ?
C22A N23A C24A C34A -176.6(2) . . . . ?
C22A C26A N28A Cu1A 16.4(3) . . . . ?
C22A C26A N28A C29A -178.3(2) . . . . ?
C22B N23B C24B C25B 7.3(4) . . . . ?
C22B N23B C24B C34B -175.3(2) . . . . ?
C22B C26B N28B Cu1B 9.2(3) . . . . ?
C22B C26B N28B C29B 177.2(3) . . . . ?
N23A C22A C26A C27A 179.8(3) . . . . ?
N23A C22A C26A N28A -2.1(4) . . . . ?
N23A C24A C25A C20A 0.7(4) . . . . ?
N23A C24A C34A C35A 179.2(3) . . . . ?
N23A C24A C34A N36A 1.0(4) . . . . ?
N23B C22B C26B C27B -176.1(3) . . . . ?
N23B C22B C26B N28B 1.7(4) . . . . ?
N23B C24B C25B C20B 1.0(4) . . . . ?
N23B C24B C34B C35B -173.5(3) . . . . ?
N23B C24B C34B N36B 7.7(4) . . . . ?
C24A C34A N36A Cu1A -11.3(3) . . . . ?
C24A C34A N36A C37A -177.0(2) . . . . ?
C24B C34B N36B Cu1B -20.9(3) . . . . ?
C24B C34B N36B C37B -179.8(3) . . . . ?
C25A C20A C21A C22A 7.1(4) . . . . ?
C25A C24A C34A C35A -5.3(4) . . . . ?
C25A C24A C34A N36A 176.5(3) . . . . ?
C25B C20B C21B C22B 6.7(4) . . . . ?
C25B C24B C34B C35B 3.8(4) . . . . ?
C25B C24B C34B N36B -175.0(3) . . . . ?
C26A C22A N23A Cu1A -16.1(3) . . . . ?
C26A C22A N23A C24A 172.1(2) . . . . ?
C26A N28A C29A C30A 104.2(3) . . . . ?
C26B C22B N23B Cu1B -13.5(3) . . . . ?
C26B C22B N23B C24B 174.2(3) . . . . ?
C26B N28B C29B C30B 118.9(3) . . . . ?
C27A C26A N28A Cu1A -165.8(3) . . . . ?
C27A C26A N28A C29A -0.5(5) . . . . ?
C27B C26B N28B Cu1B -173.4(3) . . . . ?
C27B C26B N28B C29B -5.3(5) . . . . ?
N28A C29A C30A C31A -73.2(3) . . . . ?
N28A C29A C30A C32A 168.4(2) . . . . ?
N28A C29A C30A C33A 49.2(3) . . . . ?
N28B C29B C30B C31B 176.9(3) . . . . ?
N28B C29B C30B C32B -66.2(3) . . . . ?
N28B C29B C30B C33B 57.2(4) . . . . ?
C34A C24A C25A C20A -174.5(3) . . . . ?
C34A N36A C37A C38A -108.7(3) . . . . ?
C34B C24B C25B C20B -176.1(3) . . . . ?
C34B N36B C37B C38B -106.3(3) . . . . ?
C35A C34A N36A Cu1A 170.8(2) . . . . ?
C35A C34A N36A C37A 5.1(5) . . . . ?
C35B C34B N36B Cu1B 160.5(3) . . . . ?
C35B C34B N36B C37B 1.6(5) . . . . ?
N36A C37A C38A C39A 60.9(3) . . . . ?
N36A C37A C38A C40A 179.9(3) . . . . ?
N36A C37A C38A C41A -61.1(3) . . . . ?
N36B C37B C38B C39B 66.7(4) . . . . ?
N36B C37B C38B C40B -174.6(3) . . . . ?
N36B C37B C38B C41B -55.1(4) . . . . ?
C42A C16A C17A C18A -171.0(3) . . . . ?
C42A C43A C44A N45A 0.0(4) . . . . ?
C42A C43A C44A C48A -177.9(3) . . . . ?
C42B C16B C17B C18B -170.8(3) . . . . ?
C42B C43B C44B N45B -0.4(4) . . . . ?
C42B C43B C44B C48B -177.3(3) . . . . ?
C43A C42A C47A C46A 7.9(4) . . . . ?
C43A C44A N45A Cu3A -165.2(2) . . . . ?
C43A C44A N45A C46A 8.1(4) . . . . ?
C43A C44A C48A C49A -5.4(4) . . . . ?
C43A C44A C48A N50A 176.8(3) . . . . ?
C43B C42B C47B C46B 7.6(4) . . . . ?
C43B C44B N45B Cu3B -162.9(2) . . . . ?
C43B C44B N45B C46B 8.2(4) . . . . ?
C43B C44B C48B C49B -3.4(4) . . . . ?
C43B C44B C48B N50B 178.5(3) . . . . ?
C44A N45A C46A C47A -8.1(4) . . . . ?
C44A N45A C46A C56A 171.9(2) . . . . ?
C44A C48A N50A Cu3A -9.5(3) . . . . ?
C44A C48A N50A C51A -178.1(2) . . . . ?
C44B N45B C46B C47B -8.0(4) . . . . ?
C44B N45B C46B C56B 174.3(2) . . . . ?
C44B C48B N50B Cu3B -14.2(3) . . . . ?
C44B C48B N50B C51B -176.7(3) . . . . ?
N45A C44A C48A C49A 176.5(3) . . . . ?
N45A C44A C48A N50A -1.3(4) . . . . ?
N45A C46A C47A C42A -0.1(4) . . . . ?
N45A C46A C56A C57A 177.6(3) . . . . ?
N45A C46A C56A N58A -4.6(4) . . . . ?
N45B C44B C48B C49B 179.5(3) . . . . ?
N45B C44B C48B N50B 1.5(4) . . . . ?
N45B C46B C47B C42B 0.0(4) . . . . ?
N45B C46B C56B C57B -176.6(3) . . . . ?
N45B C46B C56B N58B -0.1(4) . . . . ?
C46A C56A N58A Cu3A 18.8(3) . . . . ?
C46A C56A N58A C59A -178.2(2) . . . . ?
C46B C56B N58B Cu3B 12.5(3) . . . . ?
C46B C56B N58B C59B -177.6(3) . . . . ?
C47A C42A C43A C44A -7.9(4) . . . . ?
C47A C46A C56A C57A -2.4(4) . . . . ?
C47A C46A C56A N58A 175.4(3) . . . . ?
C47B C42B C43B C44B -7.4(4) . . . . ?
C47B C46B C56B C57B 5.8(4) . . . . ?
C47B C46B C56B N58B -177.8(3) . . . . ?
C48A C44A N45A Cu3A 12.9(3) . . . . ?
C48A C44A N45A C46A -173.7(2) . . . . ?
C48A N50A C51A C52A -108.8(3) . . . . ?
C48B C44B N45B Cu3B 14.2(3) . . . . ?
C48B C44B N45B C46B -174.7(3) . . . . ?
C48B N50B C51B C52B -106.5(3) . . . . ?
C49A C48A N50A Cu3A 173.0(3) . . . . ?
C49A C48A N50A C51A 4.4(5) . . . . ?
C49B C48B N50B Cu3B 168.0(3) . . . . ?
C49B C48B N50B C51B 5.5(5) . . . . ?
N50A C51A C52A C53A -172.6(3) . . . . ?
N50A C51A C52A C54A 69.9(3) . . . . ?
N50A C51A C52A C55A -52.4(4) . . . . ?
N50B C51B C52B C53B -173.8(3) . . . . ?
N50B C51B C52B C54B 68.5(3) . . . . ?
N50B C51B C52B C55B -54.0(4) . . . . ?
C56A C46A C47A C42A 179.9(3) . . . . ?
C56A N58A C59A C60A 101.5(3) . . . . ?
C56B C46B C47B C42B 177.5(3) . . . . ?
C56B N58B C59B C60B 107.9(3) . . . . ?
C57A C56A N58A Cu3A -163.7(3) . . . . ?
C57A C56A N58A C59A -0.7(5) . . . . ?
C57B C56B N58B Cu3B -171.5(3) . . . . ?
C57B C56B N58B C59B -1.6(5) . . . . ?
N58A C59A C60A C61A 51.8(3) . . . . ?
N58A C59A C60A C62A 170.5(3) . . . . ?
N58A C59A C60A C63A -70.2(3) . . . . ?
N58B C59B C60B C61B 178.1(3) . . . . ?
N58B C59B C60B C62B -63.4(3) . . . . ?
N58B C59B C60B C63B 58.4(4) . . . . ?
O80A C81A C82A C83A 29.4(4) . . . . ?
O80B C81B C82B C83B -32.8(3) . . . . ?
C81A O80A C84A C83A -13.6(5) . . . . ?
C81A C82A C83A C84A -36.1(3) . . . . ?
C81B O80B C84B C83B 6.0(5) . . . . ?
C81B C82B C83B C84B 35.3(3) . . . . ?
C82A C83A C84A O80A 31.3(3) . . . . ?
C82B C83B C84B O80B -26.4(4) . . . . ?
C84A O80A C81A C82A -10.2(5) . . . . ?
C84B O80B C81B C82B 17.2(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 0.0019 -0.0013 0.1156 0.0295 0.0208
-0.9998 -0.0019 0.0013 -0.1156 -0.0295 -0.0208
0.0020 1.0001 0.9963 0.0045 -0.0066 0.1336
-0.0020 -1.0001 -0.9963 -0.0045 0.0066 -0.1336
-0.0007 -0.0019 -0.9995 -0.0105 0.0456 -0.0511
0.0007 0.0019 0.9995 0.0105 -0.0456 0.0511
