#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:33 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704313.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_7704313
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         'C36 H41.33 Cu6 N18, 3(Cl O4)'
_chemical_formula_sum            'C36 H41.33 Cl3 Cu6 N18 O12'
_chemical_formula_weight         1405.79
_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                112.780(2)
_cell_angle_beta                 93.5500(10)
_cell_angle_gamma                102.5950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.33780(10)
_cell_length_b                   16.3060(3)
_cell_length_c                   17.6821(3)
_cell_measurement_reflns_used    16779
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      77.2820
_cell_measurement_theta_min      2.7170
_cell_volume                     2390.32(8)
_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      102(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -27.00   0.50    1.00    --   -0.90 -63.00-158.00   54
  2  ω     -5.00  53.00   0.50    1.00    --   -0.90  63.00 -21.00  116
  3  ω      8.00  33.00   0.50    1.00    --    0.90  63.00 -21.00   50
  4  ω     78.00 132.00   0.50   10.00    --  105.10  63.00 -21.00  108
  5  ω     74.00 118.00   0.50   10.00    --  105.10 -63.00-158.00   88
  6  ω    -32.00  38.00   0.50    1.00    --    0.90  82.00-120.00  140
  7  ω    -39.00  33.00   0.50    1.00    --    0.90 -82.00 150.00  144
  8  ω    -31.00  47.00   0.50    1.00    --    0.90  77.00-180.00  156
  9  ω     -1.00  48.00   0.50    1.00    --    0.90  77.00 120.00   98
 10  ω    -25.00  17.00   0.50    1.00    --    0.90  82.00 -90.00   84
 11  ω     16.00 138.00   0.50   10.00    --  105.10 -19.00 -30.00  244
 12  ω     26.00 138.00   0.50   10.00    --  105.10 -82.00-150.00  224
 13  ω     16.00 128.00   0.50   10.00    --  105.10 -38.00-150.00  224
 14  ω     81.00 107.00   0.50   10.00    --  105.10 -82.00 120.00   52
 15  ω     75.00 123.00   0.50   10.00    --  105.10 -82.00 -30.00   96
 16  ω     85.00 193.00   0.50   10.00    --  105.10  19.00-180.00  216
 17  ω     78.00 136.00   0.50   10.00    --  105.10 -82.00 -60.00  116
 18  ω     34.00  59.00   0.50   10.00    --  105.10 -82.00  60.00   50
 19  ω     87.00 112.00   0.50   10.00    --  105.10 -82.00  60.00   50
 20  ω     18.00 131.00   0.50   10.00    --  105.10 -77.00 150.00  226
 21  ω    143.00 186.00   0.50   10.00    --  105.10  82.00   0.00   86
 22  ω     88.00 113.00   0.50   10.00    --  105.10  82.00   0.00   50
 23  ω     84.00 109.00   0.50   10.00    --  105.10 -82.00-180.00   50
 24  ω     85.00 192.00   0.50   10.00    --  105.10  82.00 -60.00  214
 25  ω     51.00  76.00   0.50   10.00    --  105.10 -82.00 120.00   50
 26  ω     19.00 126.00   0.50   10.00    --  105.10 -82.00  30.00  214
 27  ω     43.00 127.00   0.50   10.00    --  105.10 -38.00   0.00  168
;
_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      -0.1562305000
_diffrn_orient_matrix_UB_12      0.0165853000
_diffrn_orient_matrix_UB_13      0.0002624000
_diffrn_orient_matrix_UB_21      -0.0230586000
_diffrn_orient_matrix_UB_22      -0.0328998000
_diffrn_orient_matrix_UB_23      0.0701998000
_diffrn_orient_matrix_UB_31      0.0664408000
_diffrn_orient_matrix_UB_32      0.0996152000
_diffrn_orient_matrix_UB_33      0.0651469000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29277
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.962
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86630
_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    1.953
_exptl_crystal_description       needle
_exptl_crystal_F_000             1409
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0507
_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)+(0.0921P)²+1.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8365
_reflns_number_total             9849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01340d2.cif
_cod_data_source_block           180715a
_cod_depositor_comments
'Adding full bibliography for 7704312--7704315.cif.'
_cod_original_cell_volume        2390.32(7)
_cod_database_code               7704313
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOCuCl
_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   0.904
_shelx_estimated_absorpt_t_min   0.904
_reflns_odcompleteness_completeness 99.72
_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) groups
2. Others
 Fixed Sof: H021(0.66667) H02C(0.33333) H02D(0.33333) C1(0.66667) H1A(0.66667)
 H1B(0.66667) C0AA(0.5) H0AB(0.5) H0AC(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C22(0.33333) H22A(0.33333) H22B(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C01F(H01B,H01E), C01H(H01F,H01H), C01N(H01N,H01O), C01O(H01P,H01Q), C01S(H01T,
 H01U), C01U(H01W,H01X), C01X(H01,H), C01Y(H0AA,HA), C020(H02A,H02B), C021(H02C,
 H02D), C1(H1A,H1B), C0AA(H0AB,H0AC), C2(H2A,H2B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01P(H01R), C01R(H01S), C01T(H01V), C01V(H01Y), C01W(H01Z), C01Z(H1AA),
 C021(H021)
;
_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 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.737
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 0.31550(5) 0.71701(3) 0.30723(3) 0.02591(13) Uani 1 1 d . . . . .
Cu02 Cu 0.63069(6) 0.03955(3) -0.06672(3) 0.02786(13) Uani 1 1 d . . . . .
Cu03 Cu 1.06359(6) 0.43705(3) 0.64967(3) 0.02699(13) Uani 1 1 d . . . . .
Cu04 Cu 0.90535(6) 0.18015(4) 0.29149(3) 0.03297(14) Uani 1 1 d . . . . .
Cu05 Cu 0.38099(6) 0.36831(4) 0.04353(4) 0.03392(15) Uani 1 1 d . . . . .
Cu06 Cu 0.61884(6) 0.59815(4) 0.53925(3) 0.03176(14) Uani 1 1 d . . . . .
Cl07 Cl 1.36140(10) 0.63017(6) 0.70300(6) 0.03378(19) Uani 1 1 d . . . . .
Cl08 Cl -0.00185(10) 0.23564(6) -0.00780(6) 0.03399(19) Uani 1 1 d . . . . .
Cl09 Cl 0.64427(11) 0.90718(7) 0.37738(7) 0.0445(2) Uani 1 1 d . . . . .
O00A O 0.5679(3) 0.8170(2) 0.3137(2) 0.0422(6) Uani 1 1 d . . . . .
O00B O -0.1235(3) 0.2739(2) 0.0185(2) 0.0437(7) Uani 1 1 d . . . . .
O00C O -0.0585(4) 0.13803(19) -0.05974(19) 0.0434(7) Uani 1 1 d . . . . .
O00D O 0.0783(4) 0.2818(2) -0.0532(2) 0.0469(7) Uani 1 1 d . . . . .
O00E O 1.2956(4) 0.5369(2) 0.6426(2) 0.0472(7) Uani 1 1 d . . . . .
N00F N 0.9297(3) 0.5071(2) 0.62896(19) 0.0278(6) Uani 1 1 d . . . . .
O00G O 0.0959(4) 0.2492(2) 0.06442(19) 0.0446(7) Uani 1 1 d . . . . .
N00H N 0.3149(3) 0.60496(19) 0.20790(19) 0.0261(6) Uani 1 1 d . . . . .
N00I N 1.1972(3) 0.3631(2) 0.66987(19) 0.0278(6) Uani 1 1 d . . . . .
N00J N 0.2587(3) 0.75960(19) 0.21942(19) 0.0269(6) Uani 1 1 d . . . . .
N00K N 0.7219(3) 0.07200(19) 0.04861(19) 0.0265(6) Uani 1 1 d . . . . .
N00L N 0.3895(3) 0.6796(2) 0.39261(19) 0.0286(6) Uani 1 1 d . . . . .
N00M N 1.0587(3) 0.5166(2) 0.77087(19) 0.0303(6) Uani 1 1 d . . . . .
N00N N 0.2627(4) 0.8140(2) 0.4066(2) 0.0320(6) Uani 1 1 d . . . . .
N00O N 0.5396(4) 0.1427(2) -0.0464(2) 0.0310(6) Uani 1 1 d . . . . .
N00P N 1.0289(3) 0.3408(2) 0.53518(19) 0.0289(6) Uani 1 1 d . . . . .
N00Q N 0.7624(3) 0.5738(2) 0.5998(2) 0.0314(6) Uani 1 1 d . . . . .
N00R N 0.4906(4) 0.6402(2) 0.4865(2) 0.0324(6) Uani 1 1 d . . . . .
N00S N 0.3408(3) 0.4815(2) 0.1015(2) 0.0315(6) Uani 1 1 d . . . . .
N00T N 0.9796(4) 0.2343(2) 0.4047(2) 0.0341(7) Uani 1 1 d . . . . .
O00U O 0.5458(4) 0.9660(2) 0.3925(2) 0.0575(9) Uani 1 1 d . . . . .
N00V N 0.8388(3) 0.1177(2) 0.1778(2) 0.0322(6) Uani 1 1 d . . . . .
N00W N 0.5183(3) -0.0042(2) -0.18333(19) 0.0287(6) Uani 1 1 d . . . . .
N00X N 0.4359(4) 0.2606(2) -0.0154(2) 0.0340(7) Uani 1 1 d . . . . .
O00Y O 1.2665(5) 0.6859(2) 0.7001(3) 0.0671(11) Uani 1 1 d . . . . .
O00Z O 1.4994(3) 0.6677(3) 0.6824(2) 0.0548(8) Uani 1 1 d . . . . .
N010 N 0.7192(5) -0.0687(2) -0.0913(2) 0.0477(10) Uani 1 1 d . . . . .
O011 O 0.6898(5) 0.8969(2) 0.4513(2) 0.0657(11) Uani 1 1 d . . . . .
O012 O 0.7714(4) 0.9467(3) 0.3497(3) 0.0679(11) Uani 1 1 d . . . . .
C013 C 0.9064(4) 0.5704(2) 0.7023(2) 0.0293(7) Uani 1 1 d . . . . .
O014 O 1.3836(5) 0.6340(3) 0.7841(2) 0.0725(12) Uani 1 1 d . . . . .
C015 C 0.3408(4) 0.5223(2) 0.1842(2) 0.0269(7) Uani 1 1 d . . . . .
H015 H 0.357253 0.495376 0.220564 0.032 Uiso 1 1 calc R . . . .
C016 C 1.2004(4) 0.2928(2) 0.6041(2) 0.0305(7) Uani 1 1 d . . . . .
H016 H 1.261186 0.254835 0.604837 0.037 Uiso 1 1 calc R . . . .
C017 C 0.2962(4) 0.6185(2) 0.1362(2) 0.0286(7) Uani 1 1 d . . . . .
C018 C 0.7959(4) 0.0075(2) 0.0503(2) 0.0284(7) Uani 1 1 d . . . . .
C019 C 0.8041(4) 0.6116(2) 0.6842(2) 0.0306(7) Uani 1 1 d . . . . .
H019 H 0.769178 0.657327 0.722587 0.037 Uiso 1 1 calc R . . . .
C01A C 0.8417(4) 0.5119(2) 0.5701(2) 0.0294(7) Uani 1 1 d . . . . .
H01A H 0.835457 0.476115 0.513721 0.035 Uiso 1 1 calc R . . . .
C01B C 0.4481(4) 0.1301(2) -0.1157(2) 0.0300(7) Uani 1 1 d . . . . .
C01C C 0.8664(4) 0.0354(2) 0.1293(2) 0.0304(7) Uani 1 1 d . . . . .
H01C H 0.923236 0.004108 0.147238 0.037 Uiso 1 1 calc R . . . .
C01D C 0.9807(4) 0.5741(2) 0.7779(2) 0.0319(7) Uani 1 1 d . . . . .
H01D H 0.972412 0.616430 0.829721 0.038 Uiso 1 1 calc R . . . .
C01E C 1.1059(4) 0.2756(2) 0.5294(2) 0.0281(7) Uani 1 1 d . . . . .
C01F C 1.3027(4) 0.3895(2) 0.7453(2) 0.0297(7) Uani 1 1 d . . . . .
H01B H 1.353341 0.454455 0.765538 0.036 Uiso 1 1 calc R . . . .
H01E H 1.377011 0.355097 0.731426 0.036 Uiso 1 1 calc R . . . .
C01G C 0.2674(4) 0.7050(2) 0.1461(2) 0.0284(7) Uani 1 1 d . . . . .
H01G H 0.255763 0.720430 0.101107 0.034 Uiso 1 1 calc R . . . .
C01H C 1.2306(4) 0.3724(2) 0.8147(2) 0.0314(7) Uani 1 1 d . . . . .
H01F H 1.306023 0.396889 0.863725 0.038 Uiso 1 1 calc R . . . .
H01H H 1.196177 0.306393 0.797922 0.038 Uiso 1 1 calc R . . . .
C01I C 0.3853(4) 0.2031(2) -0.0967(2) 0.0321(7) Uani 1 1 d . . . . .
H01I H 0.319733 0.211544 -0.133022 0.038 Uiso 1 1 calc R . . . .
C01J C 0.4602(4) 0.6229(2) 0.4056(2) 0.0280(7) Uani 1 1 d . . . . .
H01J H 0.486051 0.575930 0.363140 0.034 Uiso 1 1 calc R . . . .
C01K C 0.4388(4) 0.0488(3) -0.1888(2) 0.0310(7) Uani 1 1 d . . . . .
H01K H 0.377915 0.035079 -0.238135 0.037 Uiso 1 1 calc R . . . .
C01L C 0.9563(4) 0.3135(2) 0.4595(2) 0.0296(7) Uani 1 1 d . . . . .
H01L H 0.895547 0.345335 0.445377 0.036 Uiso 1 1 calc R . . . .
C01M C 0.7525(4) 0.1363(2) 0.1265(2) 0.0294(7) Uani 1 1 d . . . . .
H01M H 0.717517 0.188849 0.143412 0.035 Uiso 1 1 calc R . . . .
C01N C 0.0550(4) 0.8418(3) 0.3365(3) 0.0355(8) Uani 1 1 d . . . . .
H01N H -0.029392 0.864701 0.355977 0.043 Uiso 1 1 calc R . . . .
H01O H 0.025929 0.775419 0.318604 0.043 Uiso 1 1 calc R . . . .
C01O C 0.2376(4) 0.8504(2) 0.2342(2) 0.0303(7) Uani 1 1 d . . . . .
H01P H 0.244351 0.860037 0.183568 0.036 Uiso 1 1 calc R . . . .
H01Q H 0.317424 0.897116 0.276739 0.036 Uiso 1 1 calc R . . . .
C01P C 0.5300(5) 0.2216(3) 0.0126(3) 0.0371(8) Uani 1 1 d . . . . .
H01R H 0.581642 0.247099 0.066631 0.044 Uiso 1 1 calc R . . . .
C01Q C 0.3732(5) 0.7379(3) 0.4706(2) 0.0348(8) Uani 1 1 d . . . . .
C01R C 0.3134(4) 0.5426(2) 0.0708(2) 0.0322(7) Uani 1 1 d . . . . .
H01S H 0.307389 0.534387 0.015496 0.039 Uiso 1 1 calc R . . . .
C01S C 1.0996(4) 0.4145(3) 0.8386(2) 0.0332(7) Uani 1 1 d . . . . .
H01T H 1.012698 0.376333 0.796862 0.040 Uiso 1 1 calc R . . . .
H01U H 1.078169 0.412616 0.891015 0.040 Uiso 1 1 calc R . . . .
C01T C 1.0754(4) 0.2106(3) 0.4492(3) 0.0340(8) Uani 1 1 d . . . . .
H01V H 1.113134 0.159322 0.428623 0.041 Uiso 1 1 calc R . . . .
C01U C 0.1827(5) 0.8828(3) 0.4089(3) 0.0355(8) Uani 1 1 d . . . . .
H01W H 0.250602 0.935479 0.406134 0.043 Uiso 1 1 calc R . . . .
H01X H 0.144250 0.904017 0.460841 0.043 Uiso 1 1 calc R . . . .
C01V C 0.4323(5) 0.7120(3) 0.5274(3) 0.0401(9) Uani 1 1 d . . . . .
H01Y H 0.432816 0.738703 0.584422 0.048 Uiso 1 1 calc R . . . .
C01W C 0.3009(5) 0.8082(3) 0.4744(3) 0.0379(9) Uani 1 1 d . . . . .
H01Z H 0.282492 0.848277 0.524698 0.045 Uiso 1 1 calc R . . . .
C01X C 0.0888(4) 0.8627(2) 0.2614(3) 0.0328(8) Uani 1 1 d . . . . .
H01 H 0.010054 0.822964 0.214916 0.039 Uiso 1 1 calc R . . . .
H H 0.086589 0.925848 0.274195 0.039 Uiso 1 1 calc R . . . .
C01Y C 1.1244(5) 0.5132(3) 0.8472(2) 0.0348(8) Uani 1 1 d . . . . .
H0AA H 1.080196 0.547298 0.893577 0.042 Uiso 1 1 calc R . . . .
HA H 1.230344 0.542532 0.858992 0.042 Uiso 1 1 calc R . . . .
C01Z C 0.7904(5) -0.0669(3) -0.0271(3) 0.0413(9) Uani 1 1 d . . . . .
H1AA H 0.837398 -0.112672 -0.030455 0.050 Uiso 1 1 calc R . . . .
C020 C 0.5100(6) -0.0885(3) -0.2568(3) 0.0525(12) Uani 1 1 d . . . . .
H02A H 0.441727 -0.091398 -0.301984 0.063 Uiso 1 1 calc R . . . .
H02B H 0.469308 -0.141233 -0.244632 0.063 Uiso 1 1 calc R . . . .
C021 C 0.6550(7) -0.0956(4) -0.2848(4) 0.0696(19) Uani 1 1 d . . . . .
H021 H 0.661123 -0.109364 -0.340463 0.084 Uiso 0.6667 1 calc R . P A 1
H02C H 0.722834 -0.034955 -0.267656 0.084 Uiso 0.3333 1 calc R . P B 2
H02D H 0.642426 -0.127845 -0.344736 0.084 Uiso 0.3333 1 calc R . P B 2
C1 C 0.7795(7) -0.0828(4) -0.2330(4) 0.0339(12) Uani 0.6667 1 d . . P C 1
H1A H 0.820822 -0.017197 -0.200484 0.041 Uiso 0.6667 1 calc R . P C 1
H1B H 0.852430 -0.105533 -0.266436 0.041 Uiso 0.6667 1 calc R . P C 1
C0AA C 0.7552(7) -0.1303(4) -0.1734(4) 0.0184(11) Uani 0.5 1 d . . P C 1
H0AB H 0.674248 -0.185942 -0.199561 0.022 Uiso 0.5 1 calc R . P C 1
H0AC H 0.844231 -0.148208 -0.162672 0.022 Uiso 0.5 1 calc R . P C 1
C2 C 0.6494(12) -0.1647(6) -0.1662(6) 0.051(2) Uani 0.5 1 d . . P C 2
H2A H 0.671402 -0.214248 -0.154107 0.061 Uiso 0.5 1 calc R . P C 2
H2B H 0.542323 -0.176132 -0.178317 0.061 Uiso 0.5 1 calc R . P C 2
C22 C 0.7195(12) -0.1574(7) -0.2362(7) 0.029(2) Uani 0.3333 1 d . . P C 2
H22A H 0.708344 -0.219310 -0.277722 0.034 Uiso 0.3333 1 calc R . P C 2
H22B H 0.825163 -0.129516 -0.216308 0.034 Uiso 0.3333 1 calc R . P C 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
N00H Cu01 N00J 81.86(12) . . ?
N00H Cu01 N00N 165.60(13) . . ?
N00J Cu01 N00N 98.73(12) . . ?
N00L Cu01 N00H 97.89(12) . . ?
N00L Cu01 N00J 174.98(12) . . ?
N00L Cu01 N00N 82.77(13) . . ?
N00K Cu02 N00W 173.54(12) . . ?
N00K Cu02 N010 82.56(13) . . ?
N00O Cu02 N00K 99.28(12) . . ?
N00O Cu02 N00W 81.93(12) . . ?
N00O Cu02 N010 178.03(15) . . ?
N010 Cu02 N00W 96.16(13) . . ?
N00F Cu03 N00I 178.88(12) . . ?
N00F Cu03 N00M 82.57(12) . . ?
N00F Cu03 N00P 97.15(12) . . ?
N00I Cu03 N00M 97.88(12) . . ?
N00P Cu03 N00I 82.19(12) . . ?
N00P Cu03 N00M 167.01(13) . . ?
N00V Cu04 N00T 174.93(14) . . ?
N00X Cu05 N00S 175.31(15) . . ?
N00Q Cu06 N00R 171.79(14) . . ?
O00Y Cl07 O00E 109.2(2) . . ?
O00Y Cl07 O00Z 106.6(3) . . ?
O00Z Cl07 O00E 110.2(2) . . ?
O014 Cl07 O00E 111.2(2) . . ?
O014 Cl07 O00Y 109.2(3) . . ?
O014 Cl07 O00Z 110.3(2) . . ?
O00B Cl08 O00C 109.24(19) . . ?
O00B Cl08 O00D 109.56(19) . . ?
O00B Cl08 O00G 108.70(18) . . ?
O00D Cl08 O00C 110.24(19) . . ?
O00G Cl08 O00C 109.87(18) . . ?
O00G Cl08 O00D 109.2(2) . . ?
O00U Cl09 O00A 109.22(19) . . ?
O011 Cl09 O00A 108.5(2) . . ?
O011 Cl09 O00U 110.7(2) . . ?
O012 Cl09 O00A 109.7(2) . . ?
O012 Cl09 O00U 108.7(2) . . ?
O012 Cl09 O011 110.0(3) . . ?
C013 N00F Cu03 111.2(2) . . ?
C01A N00F Cu03 143.4(3) . . ?
C01A N00F C013 105.1(3) . . ?
C015 N00H Cu01 143.0(3) . . ?
C015 N00H C017 105.3(3) . . ?
C017 N00H Cu01 111.2(2) . . ?
C016 N00I Cu03 113.3(2) . . ?
C016 N00I C01F 119.2(3) . . ?
C01F N00I Cu03 126.8(2) . . ?
C01G N00J Cu01 113.2(2) . . ?
C01G N00J C01O 119.6(3) . . ?
C01O N00J Cu01 126.2(2) . . ?
C018 N00K Cu02 110.1(2) . . ?
C01M N00K Cu02 144.9(2) . . ?
C01M N00K C018 104.7(3) . . ?
C01J N00L Cu01 144.0(3) . . ?
C01J N00L C01Q 105.1(3) . . ?
C01Q N00L Cu01 110.6(2) . . ?
C01D N00M Cu03 112.2(3) . . ?
C01D N00M C01Y 118.3(3) . . ?
C01Y N00M Cu03 129.4(2) . . ?
C01U N00N Cu01 129.2(3) . . ?
C01W N00N Cu01 112.2(2) . . ?
C01W N00N C01U 118.5(3) . . ?
C01B N00O Cu02 111.7(2) . . ?
C01P N00O Cu02 142.7(3) . . ?
C01P N00O C01B 105.6(3) . . ?
C01E N00P Cu03 111.6(2) . . ?
C01L N00P Cu03 143.2(3) . . ?
C01L N00P C01E 105.2(3) . . ?
C019 N00Q Cu06 127.5(3) . . ?
C01A N00Q Cu06 127.3(3) . . ?
C01A N00Q C019 105.1(3) . . ?
C01J N00R Cu06 129.7(3) . . ?
C01J N00R C01V 105.2(3) . . ?
C01V N00R Cu06 123.8(3) . . ?
C015 N00S Cu05 126.6(2) . . ?
C015 N00S C01R 105.6(3) . . ?
C01R N00S Cu05 127.7(3) . . ?
C01L N00T Cu04 124.6(3) . . ?
C01L N00T C01T 105.4(3) . . ?
C01T N00T Cu04 129.8(3) . . ?
C01C N00V Cu04 123.9(3) . . ?
C01M N00V Cu04 130.7(3) . . ?
C01M N00V C01C 105.4(3) . . ?
C01K N00W Cu02 112.8(3) . . ?
C01K N00W C020 118.3(3) . . ?
C020 N00W Cu02 128.8(3) . . ?
C01I N00X Cu05 126.0(3) . . ?
C01I N00X C01P 105.5(3) . . ?
C01P N00X Cu05 128.5(3) . . ?
C01Z N010 Cu02 112.9(3) . . ?
C01Z N010 C0AA 115.1(4) . . ?
C01Z N010 C2 118.4(5) . . ?
C0AA N010 Cu02 128.7(3) . . ?
C2 N010 Cu02 122.7(4) . . ?
N00F C013 C01D 116.7(3) . . ?
C019 C013 N00F 108.4(3) . . ?
C019 C013 C01D 134.7(3) . . ?
N00H C015 N00S 112.7(3) . . ?
N00I C016 C01E 117.0(3) . . ?
N00H C017 C01G 115.8(3) . . ?
N00H C017 C01R 108.5(3) . . ?
C01R C017 C01G 135.7(4) . . ?
N00K C018 C01Z 116.7(3) . . ?
C01C C018 N00K 108.6(3) . . ?
C01C C018 C01Z 134.6(3) . . ?
N00Q C019 C013 108.1(3) . . ?
N00F C01A N00Q 113.3(3) . . ?
N00O C01B C01I 108.7(3) . . ?
N00O C01B C01K 116.5(3) . . ?
C01I C01B C01K 134.8(4) . . ?
C018 C01C N00V 108.1(3) . . ?
N00M C01D C013 117.4(3) . . ?
N00P C01E C016 115.7(3) . . ?
C01T C01E N00P 108.6(3) . . ?
C01T C01E C016 135.6(3) . . ?
N00I C01F C01H 113.7(3) . . ?
N00J C01G C017 117.1(3) . . ?
C01F C01H C01S 115.6(3) . . ?
N00X C01I C01B 108.1(3) . . ?
N00L C01J N00R 112.9(3) . . ?
N00W C01K C01B 116.9(3) . . ?
N00P C01L N00T 112.9(3) . . ?
N00K C01M N00V 113.2(3) . . ?
C01U C01N C01X 115.0(3) . . ?
N00J C01O C01X 113.4(3) . . ?
N00O C01P N00X 112.1(4) . . ?
N00L C01Q C01W 116.6(3) . . ?
C01V C01Q N00L 108.2(3) . . ?
C01V C01Q C01W 135.1(4) . . ?
N00S C01R C017 107.9(3) . . ?
C01Y C01S C01H 114.9(3) . . ?
C01E C01T N00T 108.0(3) . . ?
N00N C01U C01N 110.6(3) . . ?
C01Q C01V N00R 108.4(3) . . ?
N00N C01W C01Q 117.8(3) . . ?
C01O C01X C01N 115.5(3) . . ?
N00M C01Y C01S 111.4(3) . . ?
N010 C01Z C018 117.7(3) . . ?
N00W C020 C021 114.0(5) . . ?
C020 C021 C22 103.8(5) . . ?
C1 C021 C020 123.3(6) . . ?
C021 C1 C0AA 114.8(5) . . ?
N010 C0AA C1 112.4(4) . . ?
C22 C2 N010 104.5(8) . . ?
C2 C22 C021 117.5(7) . . ?
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 N00H 1.983(3) . ?
Cu01 N00J 2.017(3) . ?
Cu01 N00L 1.974(3) . ?
Cu01 N00N 2.032(3) . ?
Cu02 N00K 1.979(3) . ?
Cu02 N00O 1.969(3) . ?
Cu02 N00W 2.032(3) . ?
Cu02 N010 2.019(3) . ?
Cu03 N00F 1.973(3) . ?
Cu03 N00I 2.017(3) . ?
Cu03 N00M 2.040(3) . ?
Cu03 N00P 1.976(3) . ?
Cu04 N00T 1.859(3) . ?
Cu04 N00V 1.856(3) . ?
Cu05 N00S 1.866(3) . ?
Cu05 N00X 1.863(3) . ?
Cu06 N00Q 1.867(3) . ?
Cu06 N00R 1.869(3) . ?
Cl07 O00E 1.443(3) . ?
Cl07 O00Y 1.413(4) . ?
Cl07 O00Z 1.434(3) . ?
Cl07 O014 1.411(4) . ?
Cl08 O00B 1.430(3) . ?
Cl08 O00C 1.448(3) . ?
Cl08 O00D 1.439(3) . ?
Cl08 O00G 1.435(3) . ?
Cl09 O00A 1.449(3) . ?
Cl09 O00U 1.433(3) . ?
Cl09 O011 1.432(4) . ?
Cl09 O012 1.431(4) . ?
N00F C013 1.375(5) . ?
N00F C01A 1.323(5) . ?
N00H C015 1.331(4) . ?
N00H C017 1.376(5) . ?
N00I C016 1.287(5) . ?
N00I C01F 1.464(4) . ?
N00J C01G 1.277(5) . ?
N00J C01O 1.460(4) . ?
N00K C018 1.387(4) . ?
N00K C01M 1.334(5) . ?
N00L C01J 1.325(4) . ?
N00L C01Q 1.379(5) . ?
N00M C01D 1.281(5) . ?
N00M C01Y 1.474(5) . ?
N00N C01U 1.467(4) . ?
N00N C01W 1.273(5) . ?
N00O C01B 1.369(5) . ?
N00O C01P 1.331(5) . ?
N00P C01E 1.384(4) . ?
N00P C01L 1.320(5) . ?
N00Q C019 1.367(5) . ?
N00Q C01A 1.344(5) . ?
N00R C01J 1.344(5) . ?
N00R C01V 1.364(5) . ?
N00S C015 1.352(5) . ?
N00S C01R 1.366(5) . ?
N00T C01L 1.355(5) . ?
N00T C01T 1.367(5) . ?
N00V C01C 1.375(5) . ?
N00V C01M 1.341(5) . ?
N00W C01K 1.282(5) . ?
N00W C020 1.464(5) . ?
N00X C01I 1.359(5) . ?
N00X C01P 1.363(5) . ?
N010 C01Z 1.266(5) . ?
N010 C0AA 1.519(7) . ?
N010 C2 1.573(9) . ?
C013 C019 1.369(5) . ?
C013 C01D 1.441(5) . ?
C016 C01E 1.436(5) . ?
C017 C01G 1.438(5) . ?
C017 C01R 1.377(5) . ?
C018 C01C 1.362(5) . ?
C018 C01Z 1.424(5) . ?
C01B C01I 1.375(5) . ?
C01B C01K 1.429(5) . ?
C01E C01T 1.367(5) . ?
C01F C01H 1.523(5) . ?
C01H C01S 1.532(5) . ?
C01N C01U 1.519(6) . ?
C01N C01X 1.528(6) . ?
C01O C01X 1.528(5) . ?
C01Q C01V 1.362(6) . ?
C01Q C01W 1.435(5) . ?
C01S C01Y 1.521(5) . ?
C020 C021 1.483(7) . ?
C021 C1 1.359(10) . ?
C021 C22 1.729(12) . ?
C1 C0AA 1.533(8) . ?
C2 C22 1.468(16) . ?
