#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:33 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704312.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_7704312
loop_
_publ_author_name
'Lai, Ya-Liang'
'Wang, Xue-Zhi'
'Dai, Rui-Rong'
'Huang, Yong-Liang'
'Zhou, Xian-Chao'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Self-assembly of mixed-valence and heterometallic metallocycles:
 efficient catalysts for the oxidation of alcohols to aldehydes in ambient
 air.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7304
_journal_page_last               7308
_journal_paper_doi               10.1039/d0dt01340d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H36 Cl2 Cu6 N18 O8, Cl O4'
_chemical_formula_sum            'C33 H36 Cl3 Cu6 N18 O12'
_chemical_formula_weight         1364.39
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                108.253(2)
_cell_angle_beta                 97.505(2)
_cell_angle_gamma                106.236(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4929(2)
_cell_length_b                   14.9760(5)
_cell_length_c                   17.9421(4)
_cell_measurement_reflns_used    12701
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.5590
_cell_measurement_theta_min      3.2720
_cell_volume                     2258.23(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -26.00   0.50    1.20    --   -2.20 -75.00-162.00   52
  2  ω    -33.00  55.00   0.50    1.20    --   -2.20  75.00 -35.00  176
  3  ω     -4.00  22.00   0.50    1.20    --   -2.20 -75.00-162.00   52
  4  ω     80.00 152.00   0.50   10.00    --  106.30  75.00 -35.00  144
  5  ω     26.00 131.00   0.50   10.00    --  106.30 -75.00-162.00  210
  6  ω    -27.00  37.00   0.50    1.20    --    2.20  82.00-180.00  128
  7  ω      0.00  25.00   0.50    1.20    --    2.20  82.00   0.00   50
  8  ω    -32.00  33.00   0.50    1.20    --    2.20  82.00 150.00  130
  9  ω    -20.00   5.00   0.50    1.20    --    2.20 -75.00-162.00   50
 10  ω    -26.00   0.00   0.50    1.20    --    2.20  82.00 -90.00   52
 11  ω    -30.00  -4.00   0.50    1.20    --    2.20  82.00   0.00   52
 12  ω    -31.00  36.00   0.50    1.20    --    2.20  82.00  60.00  134
 13  ω     18.00  87.00   0.50   10.00    --  106.30 -82.00 150.00  138
 14  ω     21.00 118.00   0.50   10.00    --  106.30 -82.00 -30.00  194
 15  ω     34.00 130.00   0.50   10.00    --  106.30 -38.00-180.00  192
 16  ω     18.00  69.00   0.50   10.00    --  106.30 -82.00 -90.00  102
 17  ω     82.00 141.00   0.50   10.00    --  106.30 -82.00 -90.00  118
 18  ω     84.00 196.00   0.50   10.00    --  106.30  38.00  30.00  224
 19  ω     99.00 125.00   0.50   10.00    --  106.30  82.00-180.00   52
 20  ω    149.00 174.00   0.50   10.00    --  106.30  38.00-150.00   50
 21  ω     98.00 137.00   0.50   10.00    --  106.30 -82.00-150.00   78
 22  ω    100.00 125.00   0.50   10.00    --  106.30 -57.00  90.00   50
 23  ω     26.00  75.00   0.50   10.00    --  106.30 -57.00  90.00   98
 24  ω    137.00 194.00   0.50   10.00    --  106.30  82.00-180.00  114
 25  ω     88.00 113.00   0.50   10.00    --  106.30 -82.00 150.00   50
 26  ω     49.00  74.00   0.50   10.00    --  106.30 -82.00   0.00   50
 27  ω    107.00 133.00   0.50   10.00    --  106.30 -82.00   0.00   52
 28  ω     17.00 139.00   0.50   10.00    --  106.30 -19.00  60.00  244
 29  ω     32.00 109.00   0.50   10.00    --  106.30 -82.00  90.00  154
 30  ω     20.00 128.00   0.50   10.00    --  106.30 -38.00   0.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187417000
_diffrn_orient_matrix_UB_12      0.1094210000
_diffrn_orient_matrix_UB_13      0.0116501000
_diffrn_orient_matrix_UB_21      -0.0624186000
_diffrn_orient_matrix_UB_22      0.0116483000
_diffrn_orient_matrix_UB_23      0.0762519000
_diffrn_orient_matrix_UB_31      0.1614246000
_diffrn_orient_matrix_UB_32      0.0340889000
_diffrn_orient_matrix_UB_33      0.0521605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27245
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.614
_diffrn_reflns_theta_min         3.305
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0804P)²+3.8905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7405
_reflns_number_total             9307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01340d2.cif
_cod_data_source_block           180724a
_cod_depositor_comments
'Adding full bibliography for 7704312--7704315.cif.'
_cod_original_cell_volume        2258.22(11)
_cod_database_code               7704312
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CNHClCuO
_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   0.899
_shelx_estimated_absorpt_t_min   0.899
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H01R(0.8) H01S(0.8) H01T(0.2) H01U(0.2) H01(0.8) HB(0.8) HC(0.2)
 HD(0.2) C1(0.8) H1A(0.8) H1B(0.8) C0AA(0.2) H0AB(0.2) H0AC(0.2)
3.a Secondary CH2 refined with riding coordinates:
 C01J(H01F,H01J), C01K(H01K,H01L), C01M(H01M,H01N), C01R(H01R,H01S), C01R(H01T,
 H01U), C01V(H01Y,H), C01W(H01Z,HA), C01X(H01,HB), C01X(HC,HD), C01Z(H0AA,HE),
 C1(H1A,H1B), C0AA(H0AB,H0AC)
3.b Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01V), C01T(H01W), C01U(H01X)
;
_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 1.835
_oxdiff_exptl_absorpt_empirical_full_min 0.748
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
Cu01 Cu 0.06313(8) 0.93437(5) 0.65604(4) 0.03280(17) Uani 1 1 d . . . . .
Cu02 Cu 0.70484(8) 0.58352(5) 1.01218(4) 0.03403(17) Uani 1 1 d . . . . .
Cu03 Cu 0.35607(8) 0.82085(5) 0.91274(4) 0.03656(18) Uani 1 1 d . . . . .
Cu04 Cu 0.04150(8) 0.54742(5) 0.41837(5) 0.04035(19) Uani 1 1 d . . . . .
Cu05 Cu 0.32014(8) 0.23058(5) 0.31206(4) 0.03773(18) Uani 1 1 d . . . . .
Cu06 Cu 0.63084(9) 0.36710(6) 0.65933(5) 0.0431(2) Uani 1 1 d . . . . .
Cl07 Cl 0.64005(13) 0.41225(9) 0.32373(7) 0.0370(2) Uani 1 1 d . . . . .
Cl08 Cl 0.40717(15) 1.10986(10) 0.66504(8) 0.0437(3) Uani 1 1 d . . . . .
Cl00 Cl 1.02710(16) 0.77882(9) 1.02517(9) 0.0484(3) Uani 1 1 d . . . . .
O00A O 0.2822(4) 1.0191(3) 0.6178(2) 0.0439(8) Uani 1 1 d . . . . .
O00B O 0.3588(4) 1.1933(3) 0.6702(2) 0.0444(8) Uani 1 1 d . . . . .
O00C O 0.5092(4) 0.3349(3) 0.2647(2) 0.0508(9) Uani 1 1 d . . . . .
O00D O 0.4554(5) 1.1108(3) 0.7432(2) 0.0514(9) Uani 1 1 d . . . . .
N00E N 0.1721(4) 0.9167(3) 0.7502(2) 0.0328(8) Uani 1 1 d . . . . .
N00F N 0.0256(4) 0.8053(3) 0.5696(2) 0.0331(8) Uani 1 1 d . . . . .
N00G N -0.0995(4) 0.9430(3) 0.5759(2) 0.0333(8) Uani 1 1 d . . . . .
N00H N 0.4563(4) 0.7623(3) 0.9689(2) 0.0353(8) Uani 1 1 d . . . . .
N00I N 0.5850(4) 0.6666(3) 0.9937(2) 0.0333(8) Uani 1 1 d . . . . .
O00J O 0.7387(5) 0.4622(3) 0.2857(3) 0.0546(10) Uani 1 1 d . . . . .
N00K N 0.4366(5) 0.2631(3) 0.4217(3) 0.0384(9) Uani 1 1 d . . . . .
N00L N 0.7109(4) 0.5102(3) 0.9004(3) 0.0369(9) Uani 1 1 d . . . . .
N00M N 0.0989(5) 0.4423(3) 0.3607(3) 0.0379(9) Uani 1 1 d . . . . .
O00N O 0.9469(5) 0.7160(3) 1.0612(3) 0.0546(10) Uani 1 1 d . . . . .
N00O N 0.6705(4) 0.6312(3) 1.1234(2) 0.0341(8) Uani 1 1 d . . . . .
N00P N 0.8002(4) 0.4893(3) 1.0379(3) 0.0363(8) Uani 1 1 d . . . . .
N00Q N 0.2721(4) 0.8846(3) 0.8547(2) 0.0367(9) Uani 1 1 d . . . . .
N00R N -0.0049(4) 0.6588(3) 0.4746(2) 0.0359(8) Uani 1 1 d . . . . .
N00S N 0.0719(5) 1.0605(3) 0.7411(2) 0.0368(9) Uani 1 1 d . . . . .
N00T N 0.5648(5) 0.3052(3) 0.5476(3) 0.0414(9) Uani 1 1 d . . . . .
N00U N 0.2140(4) 0.3290(3) 0.3326(3) 0.0392(9) Uani 1 1 d . . . . .
N00V N 0.4053(5) 0.1183(3) 0.2845(3) 0.0403(9) Uani 1 1 d . . . . .
N00W N 0.1866(5) 0.1775(3) 0.2011(3) 0.0433(10) Uani 1 1 d . . . . .
N00X N 0.6884(5) 0.4189(3) 0.7711(3) 0.0448(10) Uani 1 1 d . . . . .
C00Y C -0.0902(5) 0.7859(3) 0.5052(3) 0.0318(9) Uani 1 1 d . . . . .
O00Z O 0.7187(5) 0.3634(5) 0.3618(4) 0.0778(16) Uani 1 1 d . . . . .
C010 C 0.5499(5) 0.7156(4) 1.0639(3) 0.0329(9) Uani 1 1 d . . . . .
O011 O 0.5286(6) 1.1133(4) 0.6255(3) 0.0742(14) Uani 1 1 d . . . . .
C012 C 0.1874(5) 0.9945(3) 0.8210(3) 0.0327(9) Uani 1 1 d . . . . .
O013 O 0.9384(6) 0.8382(4) 1.0111(3) 0.0727(14) Uani 1 1 d . . . . .
C014 C 0.2240(5) 0.8539(4) 0.7731(3) 0.0334(9) Uani 1 1 d . . . . .
H014 H 0.227379 0.794817 0.737139 0.040 Uiso 1 1 calc R . . . .
C015 C 0.5278(5) 0.6977(4) 0.9394(3) 0.0356(10) Uani 1 1 d . . . . .
H015 H 0.535991 0.676912 0.886105 0.043 Uiso 1 1 calc R . . . .
O016 O 0.5926(6) 0.4788(4) 0.3811(4) 0.0892(19) Uani 1 1 d . . . . .
C017 C 0.6718(6) 0.5007(4) 0.8242(3) 0.0383(10) Uani 1 1 d . . . . .
H017 H 0.636305 0.545513 0.808383 0.046 Uiso 1 1 calc R . . . .
O018 O 1.0459(7) 0.7176(4) 0.9512(3) 0.0798(15) Uani 1 1 d . . . . .
C019 C 0.4699(5) 0.7739(4) 1.0490(3) 0.0364(10) Uani 1 1 d . . . . .
H019 H 0.431780 0.813815 1.086100 0.044 Uiso 1 1 calc R . . . .
C01A C 0.4734(5) 0.3267(4) 0.4970(3) 0.0379(10) Uani 1 1 d . . . . .
H01A H 0.439672 0.380818 0.513512 0.045 Uiso 1 1 calc R . . . .
C01B C -0.1086(6) 0.6964(4) 0.4472(3) 0.0385(10) Uani 1 1 d . . . . .
H01B H -0.179089 0.666082 0.397715 0.046 Uiso 1 1 calc R . . . .
C01C C -0.1567(6) 0.8631(4) 0.5122(3) 0.0365(10) Uani 1 1 d . . . . .
H01C H -0.237347 0.855308 0.472406 0.044 Uiso 1 1 calc R . . . .
C01D C 0.5982(5) 0.6933(4) 1.1341(3) 0.0332(9) Uani 1 1 d . . . . .
H01D H 0.578196 0.722134 1.183721 0.040 Uiso 1 1 calc R . . . .
C01E C 0.2486(5) 0.9741(4) 0.8846(3) 0.0371(10) Uani 1 1 d . . . . .
H01E H 0.270656 1.014235 0.938916 0.044 Uiso 1 1 calc R . . . .
C01F C 0.1151(5) 0.3137(4) 0.2632(3) 0.0396(11) Uani 1 1 d . . . . .
C01G C 0.1340(6) 1.0723(4) 0.8126(3) 0.0395(11) Uani 1 1 d . . . . .
H01G H 0.144272 1.128442 0.856914 0.047 Uiso 1 1 calc R . . . .
C01H C 0.2010(6) 0.4060(4) 0.3896(3) 0.0388(11) Uani 1 1 d . . . . .
H01H H 0.255615 0.432169 0.443100 0.047 Uiso 1 1 calc R . . . .
C01I C 0.0722(5) 0.7278(3) 0.5488(3) 0.0359(10) Uani 1 1 d . . . . .
H01I H 0.149904 0.721133 0.581698 0.043 Uiso 1 1 calc R . . . .
C01J C 0.7230(5) 0.6031(4) 1.1906(3) 0.0385(10) Uani 1 1 d . . . . .
H01F H 0.647260 0.543209 1.189011 0.046 Uiso 1 1 calc R . . . .
H01J H 0.736809 0.656317 1.241511 0.046 Uiso 1 1 calc R . . . .
C01K C 0.8714(5) 0.5842(4) 1.1854(3) 0.0362(10) Uani 1 1 d . . . . .
H01K H 0.940364 0.639113 1.176373 0.043 Uiso 1 1 calc R . . . .
H01L H 0.916358 0.582853 1.236593 0.043 Uiso 1 1 calc R . . . .
C01L C 0.7604(5) 0.4308(4) 0.8977(3) 0.0366(10) Uani 1 1 d . . . . .
C01M C 0.8525(6) 0.4874(4) 1.1187(3) 0.0400(11) Uani 1 1 d . . . . .
H01M H 0.948234 0.475783 1.121945 0.048 Uiso 1 1 calc R . . . .
H01N H 0.779792 0.432580 1.125991 0.048 Uiso 1 1 calc R . . . .
C01N C 0.5106(6) 0.1958(4) 0.4224(3) 0.0382(10) Uani 1 1 d . . . . .
C01O C 0.8113(5) 0.4244(4) 0.9746(3) 0.0394(11) Uani 1 1 d . . . . .
H01O H 0.850598 0.375083 0.978091 0.047 Uiso 1 1 calc R . . . .
C01P C 0.0447(6) 0.3836(4) 0.2803(3) 0.0418(11) Uani 1 1 d . . . . .
H01P H -0.027129 0.390048 0.243703 0.050 Uiso 1 1 calc R . . . .
C01Q C 0.7457(6) 0.3752(4) 0.8191(3) 0.0406(11) Uani 1 1 d . . . . .
H01Q H 0.770219 0.317437 0.800867 0.049 Uiso 1 1 calc R . . . .
C01R C -0.1551(6) 1.0268(4) 0.5845(3) 0.0399(11) Uani 1 1 d . . . . .
H01R H -0.260158 1.001078 0.555173 0.048 Uiso 0.8 1 calc R . P A 1
H01S H -0.098040 1.070097 0.560436 0.048 Uiso 0.8 1 calc R . P A 1
H01T H -0.163642 1.039222 0.534497 0.048 Uiso 0.2 1 calc R . P B 2
H01U H -0.254733 1.010031 0.595385 0.048 Uiso 0.2 1 calc R . P B 2
C01S C 0.5896(6) 0.2217(4) 0.5003(3) 0.0429(11) Uani 1 1 d . . . . .
H01V H 0.648908 0.188744 0.517699 0.051 Uiso 1 1 calc R . . . .
C01T C 0.4933(6) 0.1199(4) 0.3466(3) 0.0428(12) Uani 1 1 d . . . . .
H01W H 0.542985 0.073736 0.342176 0.051 Uiso 1 1 calc R . . . .
C01U C 0.1043(6) 0.2305(4) 0.1922(3) 0.0452(12) Uani 1 1 d . . . . .
H01X H 0.041162 0.215921 0.142544 0.054 Uiso 1 1 calc R . . . .
C01V C 0.3819(7) 0.0436(4) 0.2050(3) 0.0457(12) Uani 1 1 d . . . . .
H01Y H 0.305210 -0.017985 0.199688 0.055 Uiso 1 1 calc R . . . .
H H 0.474952 0.029981 0.200083 0.055 Uiso 1 1 calc R . . . .
C01W C 0.1814(6) 0.0901(5) 0.1332(4) 0.0548(15) Uani 1 1 d . . . . .
H01Z H 0.150783 0.098396 0.082802 0.066 Uiso 1 1 calc R . . . .
HA H 0.106911 0.030755 0.133427 0.066 Uiso 1 1 calc R . . . .
C01X C 0.0129(7) 1.1348(4) 0.7260(3) 0.0458(12) Uani 1 1 d . . . . .
H01 H 0.079694 1.171890 0.701175 0.055 Uiso 0.8 1 calc R . P C 1
HB H 0.010879 1.181627 0.777015 0.055 Uiso 0.8 1 calc R . P C 1
HC H -0.059124 1.144192 0.758802 0.055 Uiso 0.2 1 calc R . P D 2
HD H 0.095746 1.197812 0.744393 0.055 Uiso 0.2 1 calc R . P D 2
O01Y O 1.1711(7) 0.8376(5) 1.0740(5) 0.116(3) Uani 1 1 d . . . . .
C01Z C 0.3339(6) 0.0764(4) 0.1386(3) 0.0468(12) Uani 1 1 d . . . . .
H0AA H 0.331776 0.027407 0.087616 0.056 Uiso 1 1 calc R . . . .
HE H 0.409519 0.139224 0.145569 0.056 Uiso 1 1 calc R . . . .
C1 C -0.1423(7) 1.0880(5) 0.6721(4) 0.0348(12) Uani 0.8 1 d . . P E 1
H1A H -0.183599 1.140578 0.673110 0.042 Uiso 0.8 1 calc R . P E 1
H1B H -0.204885 1.044958 0.694572 0.042 Uiso 0.8 1 calc R . P E 1
C0AA C -0.055(4) 1.114(2) 0.6485(15) 0.046(6) Uani 0.2 1 d . . P E 2
H0AB H 0.027929 1.137102 0.625323 0.055 Uiso 0.2 1 calc R . P E 2
H0AC H -0.108328 1.161651 0.653186 0.055 Uiso 0.2 1 calc R . P E 2
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_
_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
N00E Cu01 O00A 97.76(15) . . ?
N00E Cu01 N00G 162.94(16) . . ?
N00E Cu01 N00S 82.40(16) . . ?
N00F Cu01 O00A 93.51(14) . . ?
N00F Cu01 N00E 101.19(16) . . ?
N00F Cu01 N00G 82.50(16) . . ?
N00F Cu01 N00S 172.50(17) . . ?
N00G Cu01 O00A 98.64(14) . . ?
N00S Cu01 O00A 92.52(15) . . ?
N00S Cu01 N00G 92.18(16) . . ?
N00I Cu02 N00L 101.23(17) . . ?
N00I Cu02 O00N 96.17(16) . . ?
N00I Cu02 N00O 82.49(16) . . ?
N00I Cu02 N00P 171.04(17) . . ?
N00L Cu02 O00N 101.96(16) . . ?
N00L Cu02 N00O 168.56(17) . . ?
N00L Cu02 N00P 83.03(17) . . ?
N00O Cu02 O00N 88.27(16) . . ?
N00O Cu02 N00P 91.86(16) . . ?
N00P Cu02 O00N 90.58(16) . . ?
N00H Cu03 N00Q 174.89(18) . . ?
N00M Cu04 N00R 175.99(18) . . ?
N00K Cu05 N00U 101.10(18) . . ?
N00K Cu05 N00V 82.94(18) . . ?
N00K Cu05 N00W 171.47(19) . . ?
N00U Cu05 N00V 173.53(18) . . ?
N00U Cu05 N00W 83.02(18) . . ?
N00W Cu05 N00V 92.33(18) . . ?
N00X Cu06 N00T 175.3(2) . . ?
O00J Cl07 O00C 110.8(2) . . ?
O00J Cl07 O00Z 107.6(3) . . ?
O00Z Cl07 O00C 106.8(3) . . ?
O016 Cl07 O00C 109.4(3) . . ?
O016 Cl07 O00J 111.8(3) . . ?
O016 Cl07 O00Z 110.3(4) . . ?
O00B Cl08 O00A 108.6(2) . . ?
O00D Cl08 O00A 110.1(2) . . ?
O00D Cl08 O00B 110.1(2) . . ?
O00D Cl08 O011 109.3(3) . . ?
O011 Cl08 O00A 108.4(3) . . ?
O011 Cl08 O00B 110.2(3) . . ?
O00N Cl00 O013 107.2(3) . . ?
O00N Cl00 O018 108.3(3) . . ?
O018 Cl00 O013 111.0(3) . . ?
O01Y Cl00 O00N 111.0(4) . . ?
O01Y Cl00 O013 112.1(4) . . ?
O01Y Cl00 O018 107.2(4) . . ?
Cl08 O00A Cu01 129.7(2) . . ?
C012 N00E Cu01 110.0(3) . . ?
C014 N00E Cu01 144.0(3) . . ?
C014 N00E C012 105.5(4) . . ?
C00Y N00F Cu01 111.7(3) . . ?
C01I N00F Cu01 143.0(3) . . ?
C01I N00F C00Y 105.2(4) . . ?
C01C N00G Cu01 112.7(3) . . ?
C01C N00G C01R 119.8(4) . . ?
C01R N00G Cu01 127.4(3) . . ?
C015 N00H Cu03 127.4(3) . . ?
C015 N00H C019 105.3(4) . . ?
C019 N00H Cu03 127.2(3) . . ?
C010 N00I Cu02 111.1(3) . . ?
C015 N00I Cu02 144.2(3) . . ?
C015 N00I C010 104.7(4) . . ?
C01A N00K Cu05 143.7(4) . . ?
C01A N00K C01N 105.5(4) . . ?
C01N N00K Cu05 110.8(3) . . ?
C017 N00L Cu02 144.2(4) . . ?
C017 N00L C01L 105.1(4) . . ?
C01L N00L Cu02 110.3(3) . . ?
C01H N00M Cu04 127.3(3) . . ?
C01H N00M C01P 105.4(4) . . ?
C01P N00M Cu04 127.2(4) . . ?
Cl00 O00N Cu02 131.8(3) . . ?
C01D N00O Cu02 114.3(3) . . ?
C01D N00O C01J 119.9(4) . . ?
C01J N00O Cu02 125.8(3) . . ?
C01M N00P Cu02 127.3(3) . . ?
C01O N00P Cu02 112.8(4) . . ?
C01O N00P C01M 119.9(4) . . ?
C014 N00Q Cu03 127.6(3) . . ?
C014 N00Q C01E 104.7(4) . . ?
C01E N00Q Cu03 127.7(3) . . ?
C01B N00R Cu04 128.3(3) . . ?
C01I N00R Cu04 126.1(3) . . ?
C01I N00R C01B 105.0(4) . . ?
C01G N00S Cu01 114.4(3) . . ?
C01G N00S C01X 120.9(4) . . ?
C01X N00S Cu01 124.7(3) . . ?
C01A N00T Cu06 127.7(3) . . ?
C01A N00T C01S 105.6(4) . . ?
C01S N00T Cu06 126.5(4) . . ?
C01F N00U Cu05 110.6(3) . . ?
C01H N00U Cu05 143.6(4) . . ?
C01H N00U C01F 105.8(4) . . ?
C01T N00V Cu05 112.5(3) . . ?
C01T N00V C01V 120.4(4) . . ?
C01V N00V Cu05 127.1(4) . . ?
C01U N00W Cu05 113.2(3) . . ?
C01U N00W C01W 120.8(5) . . ?
C01W N00W Cu05 125.9(4) . . ?
C017 N00X Cu06 129.3(4) . . ?
C017 N00X C01Q 104.4(4) . . ?
C01Q N00X Cu06 126.0(4) . . ?
N00F C00Y C01C 115.8(4) . . ?
C01B C00Y N00F 108.7(4) . . ?
C01B C00Y C01C 135.4(4) . . ?
N00I C010 C01D 116.2(4) . . ?
C019 C010 N00I 109.3(4) . . ?
C019 C010 C01D 134.5(4) . . ?
N00E C012 C01G 116.6(4) . . ?
C01E C012 N00E 108.0(4) . . ?
C01E C012 C01G 135.4(4) . . ?
N00E C014 N00Q 113.2(4) . . ?
N00E C014 H014 123.4 . . ?
N00Q C014 H014 123.4 . . ?
N00H C015 H015 123.3 . . ?
N00I C015 N00H 113.5(4) . . ?
N00I C015 H015 123.3 . . ?
N00L C017 N00X 113.4(5) . . ?
N00L C017 H017 123.3 . . ?
N00X C017 H017 123.3 . . ?
N00H C019 H019 126.4 . . ?
C010 C019 N00H 107.2(4) . . ?
C010 C019 H019 126.4 . . ?
N00K C01A N00T 112.9(4) . . ?
N00K C01A H01A 123.5 . . ?
N00T C01A H01A 123.5 . . ?
N00R C01B H01B 126.0 . . ?
C00Y C01B N00R 108.1(4) . . ?
C00Y C01B H01B 126.0 . . ?
N00G C01C C00Y 117.0(4) . . ?
N00G C01C H01C 121.5 . . ?
C00Y C01C H01C 121.5 . . ?
N00O C01D C010 115.8(4) . . ?
N00O C01D H01D 122.1 . . ?
C010 C01D H01D 122.1 . . ?
N00Q C01E H01E 125.7 . . ?
C012 C01E N00Q 108.6(4) . . ?
C012 C01E H01E 125.7 . . ?
N00U C01F C01P 108.5(4) . . ?
N00U C01F C01U 116.6(5) . . ?
C01P C01F C01U 134.9(5) . . ?
N00S C01G C012 116.5(4) . . ?
N00S C01G H01G 121.7 . . ?
C012 C01G H01G 121.7 . . ?
N00M C01H H01H 123.9 . . ?
N00U C01H N00M 112.2(5) . . ?
N00U C01H H01H 123.9 . . ?
N00F C01I N00R 113.0(4) . . ?
N00F C01I H01I 123.5 . . ?
N00R C01I H01I 123.5 . . ?
N00O C01J H01F 109.5 . . ?
N00O C01J H01J 109.5 . . ?
N00O C01J C01K 110.8(4) . . ?
H01F C01J H01J 108.1 . . ?
C01K C01J H01F 109.5 . . ?
C01K C01J H01J 109.5 . . ?
C01J C01K H01K 109.0 . . ?
C01J C01K H01L 109.0 . . ?
H01K C01K H01L 107.8 . . ?
C01M C01K C01J 113.0(4) . . ?
C01M C01K H01K 109.0 . . ?
C01M C01K H01L 109.0 . . ?
N00L C01L C01O 116.2(4) . . ?
C01Q C01L N00L 108.6(4) . . ?
C01Q C01L C01O 135.2(5) . . ?
N00P C01M C01K 111.6(4) . . ?
N00P C01M H01M 109.3 . . ?
N00P C01M H01N 109.3 . . ?
C01K C01M H01M 109.3 . . ?
C01K C01M H01N 109.3 . . ?
H01M C01M H01N 108.0 . . ?
N00K C01N C01T 116.8(5) . . ?
C01S C01N N00K 108.4(4) . . ?
C01S C01N C01T 134.8(5) . . ?
N00P C01O C01L 117.3(5) . . ?
N00P C01O H01O 121.3 . . ?
C01L C01O H01O 121.3 . . ?
N00M C01P C01F 107.9(5) . . ?
N00M C01P H01P 126.0 . . ?
C01F C01P H01P 126.0 . . ?
N00X C01Q H01Q 125.8 . . ?
C01L C01Q N00X 108.5(4) . . ?
C01L C01Q H01Q 125.8 . . ?
N00G C01R H01R 109.0 . . ?
N00G C01R H01S 109.0 . . ?
N00G C01R H01T 109.6 . . ?
N00G C01R H01U 109.6 . . ?
N00G C01R C1 112.8(4) . . ?
H01R C01R H01S 107.8 . . ?
H01T C01R H01U 108.1 . . ?
C1 C01R H01R 109.0 . . ?
C1 C01R H01S 109.0 . . ?
C0AA C01R N00G 110.4(11) . . ?
C0AA C01R H01T 109.6 . . ?
C0AA C01R H01U 109.6 . . ?
N00T C01S H01V 126.2 . . ?
C01N C01S N00T 107.5(5) . . ?
C01N C01S H01V 126.2 . . ?
N00V C01T C01N 116.9(5) . . ?
N00V C01T H01W 121.6 . . ?
C01N C01T H01W 121.6 . . ?
N00W C01U C01F 116.5(5) . . ?
N00W C01U H01X 121.8 . . ?
C01F C01U H01X 121.8 . . ?
N00V C01V H01Y 109.1 . . ?
N00V C01V H 109.1 . . ?
N00V C01V C01Z 112.3(4) . . ?
H01Y C01V H 107.9 . . ?
C01Z C01V H01Y 109.1 . . ?
C01Z C01V H 109.1 . . ?
N00W C01W H01Z 109.4 . . ?
N00W C01W HA 109.4 . . ?
N00W C01W C01Z 111.1(5) . . ?
H01Z C01W HA 108.0 . . ?
C01Z C01W H01Z 109.4 . . ?
C01Z C01W HA 109.4 . . ?
N00S C01X H01 109.2 . . ?
N00S C01X HB 109.2 . . ?
N00S C01X HC 108.2 . . ?
N00S C01X HD 108.2 . . ?
N00S C01X C1 111.9(4) . . ?
H01 C01X HB 107.9 . . ?
HC C01X HD 107.3 . . ?
C1 C01X H01 109.2 . . ?
C1 C01X HB 109.2 . . ?
C0AA C01X N00S 116.5(12) . . ?
C0AA C01X HC 108.2 . . ?
C0AA C01X HD 108.2 . . ?
C01V C01Z C01W 115.2(5) . . ?
C01V C01Z H0AA 108.5 . . ?
C01V C01Z HE 108.5 . . ?
C01W C01Z H0AA 108.5 . . ?
C01W C01Z HE 108.5 . . ?
H0AA C01Z HE 107.5 . . ?
C01R C1 H1A 108.2 . . ?
C01R C1 H1B 108.2 . . ?
C01X C1 C01R 116.2(5) . . ?
C01X C1 H1A 108.2 . . ?
C01X C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C01R C0AA H0AB 103.5 . . ?
C01R C0AA H0AC 103.5 . . ?
C01X C0AA C01R 135(2) . . ?
C01X C0AA H0AB 103.5 . . ?
C01X C0AA H0AC 103.5 . . ?
H0AB C0AA H0AC 105.3 . . ?
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
Cu01 O00A 2.418(4) . ?
Cu01 N00E 1.993(4) . ?
Cu01 N00F 1.965(4) . ?
Cu01 N00G 2.028(4) . ?
Cu01 N00S 1.994(4) . ?
Cu02 N00I 1.976(4) . ?
Cu02 N00L 1.980(4) . ?
Cu02 O00N 2.413(4) . ?
Cu02 N00O 2.001(4) . ?
Cu02 N00P 2.009(4) . ?
Cu03 N00H 1.859(4) . ?
Cu03 N00Q 1.860(4) . ?
Cu04 N00M 1.859(4) . ?
Cu04 N00R 1.862(4) . ?
Cu05 N00K 1.964(4) . ?
Cu05 N00U 1.977(4) . ?
Cu05 N00V 2.017(4) . ?
Cu05 N00W 1.996(5) . ?
Cu06 N00T 1.858(4) . ?
Cu06 N00X 1.850(5) . ?
Cl07 O00C 1.446(4) . ?
Cl07 O00J 1.413(4) . ?
Cl07 O00Z 1.429(4) . ?
Cl07 O016 1.409(5) . ?
Cl08 O00A 1.444(4) . ?
Cl08 O00B 1.428(4) . ?
Cl08 O00D 1.412(4) . ?
Cl08 O011 1.428(5) . ?
Cl00 O00N 1.411(4) . ?
Cl00 O013 1.437(5) . ?
Cl00 O018 1.422(5) . ?
Cl00 O01Y 1.393(6) . ?
N00E C012 1.387(6) . ?
N00E C014 1.320(6) . ?
N00F C00Y 1.381(6) . ?
N00F C01I 1.320(6) . ?
N00G C01C 1.285(6) . ?
N00G C01R 1.467(6) . ?
N00H C015 1.349(6) . ?
N00H C019 1.378(6) . ?
N00I C010 1.381(6) . ?
N00I C015 1.321(6) . ?
N00K C01A 1.320(6) . ?
N00K C01N 1.382(6) . ?
N00L C017 1.320(6) . ?
N00L C01L 1.386(6) . ?
N00M C01H 1.357(7) . ?
N00M C01P 1.370(7) . ?
N00O C01D 1.285(6) . ?
N00O C01J 1.469(6) . ?
N00P C01M 1.482(6) . ?
N00P C01O 1.282(7) . ?
N00Q C014 1.360(6) . ?
N00Q C01E 1.372(6) . ?
N00R C01B 1.373(6) . ?
N00R C01I 1.356(6) . ?
N00S C01G 1.275(6) . ?
N00S C01X 1.457(6) . ?
N00T C01A 1.348(7) . ?
N00T C01S 1.375(7) . ?
N00U C01F 1.371(7) . ?
N00U C01H 1.329(6) . ?
N00V C01T 1.293(7) . ?
N00V C01V 1.454(6) . ?
N00W C01U 1.288(7) . ?
N00W C01W 1.467(6) . ?
N00X C017 1.360(7) . ?
N00X C01Q 1.377(7) . ?
C00Y C01B 1.363(7) . ?
C00Y C01C 1.446(6) . ?
C010 C019 1.368(7) . ?
C010 C01D 1.451(6) . ?
C012 C01E 1.371(7) . ?
C012 C01G 1.434(7) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01P 1.372(7) . ?
C01F C01U 1.445(7) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01F 0.9700 . ?
C01J H01J 0.9700 . ?
C01J C01K 1.521(6) . ?
C01K H01K 0.9700 . ?
C01K H01L 0.9700 . ?
C01K C01M 1.509(7) . ?
C01L C01O 1.442(7) . ?
C01L C01Q 1.361(7) . ?
C01M H01M 0.9700 . ?
C01M H01N 0.9700 . ?
C01N C01S 1.374(8) . ?
C01N C01T 1.428(7) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9700 . ?
C01R H01S 0.9700 . ?
C01R H01T 0.9700 . ?
C01R H01U 0.9700 . ?
C01R C1 1.520(8) . ?
C01R C0AA 1.42(3) . ?
C01S H01V 0.9300 . ?
C01T H01W 0.9300 . ?
C01U H01X 0.9300 . ?
C01V H01Y 0.9700 . ?
C01V H 0.9700 . ?
C01V C01Z 1.490(8) . ?
C01W H01Z 0.9700 . ?
C01W HA 0.9700 . ?
C01W C01Z 1.513(8) . ?
C01X H01 0.9700 . ?
C01X HB 0.9700 . ?
C01X HC 0.9700 . ?
C01X HD 0.9700 . ?
C01X C1 1.490(8) . ?
C01X C0AA 1.35(2) . ?
C01Z H0AA 0.9700 . ?
C01Z HE 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 0.9700 . ?
