#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011322.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_7011322
loop_
_publ_author_name
'Yann Dussart'
'Charlie Harding'
'Pia Dalgaard'
'Christine McKenzie'
'Renuka Kadirvelraj'
'Vickie McKee'
'Jane Nelson'
_publ_section_title
;
 Cascade chemistry in azacryptand cages: bridging carbonates and
 methylcarbonates
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1704
_journal_page_last               1713
_journal_paper_doi               10.1039/b110449g
_journal_year                    2002
_chemical_formula_sum            'C41.6 H68.4 Cl3 Cu2 N8.6 O17.4'
_chemical_formula_weight         1200.88
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4559(5)
_cell_length_b                   30.8743(13)
_cell_length_c                   13.8395(6)
_cell_measurement_reflns_used    27965
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      2.76
_cell_volume                     5139.9(4)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48480
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37650
_diffrn_reflns_theta_full        19.00
_diffrn_reflns_theta_max         19.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2506
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0407P)²+12.4708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                10369
_reflns_number_total             12995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110449g.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C41.60 H68.40 Cl3 Cu2 N8.60 O17.40'
_cod_database_code               7011322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79714(4) 0.160873(14) 0.44170(3) 0.02295(11) Uani 1 1 d . . .
Cu2 Cu 0.74408(3) 0.079704(13) 0.79273(3) 0.01939(10) Uani 1 1 d . . .
N1 N 0.8185(3) 0.18207(10) 0.3083(2) 0.0268(6) Uani 1 1 d . . .
C1A C 0.7447(3) 0.15717(13) 0.2257(3) 0.0297(8) Uani 1 1 d . . .
H1A1 H 0.7740 0.1584 0.1658 0.036 Uiso 1 1 calc R . .
H1A2 H 0.6695 0.1702 0.2083 0.036 Uiso 1 1 calc R . .
C2A C 0.7378(3) 0.11077(12) 0.2567(3) 0.0288(8) Uani 1 1 d . . .
H2A1 H 0.6864 0.0946 0.2020 0.035 Uiso 1 1 calc R . .
H2A2 H 0.8121 0.0971 0.2695 0.035 Uiso 1 1 calc R . .
N3A N 0.6972(3) 0.10860(10) 0.3486(2) 0.0235(6) Uani 1 1 d . . .
H3A H 0.7195 0.0822 0.3798 0.028 Uiso 1 1 calc R . .
C3A C 0.5750(3) 0.11050(13) 0.3234(3) 0.0259(7) Uani 1 1 d . . .
H3A1 H 0.5448 0.0916 0.2649 0.031 Uiso 1 1 calc R . .
H3A2 H 0.5511 0.1405 0.3035 0.031 Uiso 1 1 calc R . .
C4A C 0.5258(3) 0.09705(11) 0.4066(3) 0.0215(7) Uani 1 1 d . . .
C5A C 0.4176(3) 0.10945(14) 0.4029(3) 0.0303(8) Uani 1 1 d . . .
H5A H 0.3785 0.1280 0.3509 0.036 Uiso 1 1 calc R . .
C6A C 0.3664(3) 0.09496(15) 0.4742(3) 0.0342(9) Uani 1 1 d . . .
H6A H 0.2925 0.1038 0.4708 0.041 Uiso 1 1 calc R . .
C7A C 0.4212(3) 0.06782(13) 0.5503(3) 0.0290(8) Uani 1 1 d . . .
H7A H 0.3854 0.0581 0.5992 0.035 Uiso 1 1 calc R . .
C8A C 0.5290(3) 0.05478(11) 0.5549(2) 0.0214(7) Uani 1 1 d . . .
C9A C 0.5805(3) 0.06986(11) 0.4836(2) 0.0215(7) Uani 1 1 d . . .
H9A H 0.6548 0.0614 0.4876 0.026 Uiso 1 1 calc R . .
C10A C 0.5879(3) 0.02135(11) 0.6296(2) 0.0229(7) Uani 1 1 d . . .
H10A H 0.5416 -0.0051 0.6214 0.027 Uiso 1 1 calc R . .
H10B H 0.6590 0.0137 0.6144 0.027 Uiso 1 1 calc R . .
N4A N 0.6114(2) 0.03568(9) 0.7346(2) 0.0200(6) Uani 1 1 d . . .
H4A H 0.5465 0.0473 0.7453 0.024 Uiso 1 1 calc R . .
C11A C 0.6450(3) -0.00174(12) 0.8025(3) 0.0261(7) Uani 1 1 d . . .
H11A H 0.7121 -0.0156 0.7905 0.031 Uiso 1 1 calc R . .
H11B H 0.5845 -0.0235 0.7899 0.031 Uiso 1 1 calc R . .
C12A C 0.6690(3) 0.01413(12) 0.9086(3) 0.0275(8) Uani 1 1 d . . .
H12A H 0.5996 0.0249 0.9224 0.033 Uiso 1 1 calc R . .
H12B H 0.6974 -0.0101 0.9551 0.033 Uiso 1 1 calc R . .
N2 N 0.7528(3) 0.04951(10) 0.9252(2) 0.0229(6) Uani 1 1 d . . .
C1B C 0.7902(4) 0.22871(13) 0.3014(3) 0.0337(9) Uani 1 1 d . . .
H1B1 H 0.7783 0.2386 0.2314 0.040 Uiso 1 1 calc R . .
H1B2 H 0.8524 0.2456 0.3437 0.040 Uiso 1 1 calc R . .
C2B C 0.6869(4) 0.23605(13) 0.3355(3) 0.0357(9) Uani 1 1 d . . .
H2B1 H 0.6734 0.2675 0.3395 0.043 Uiso 1 1 calc R . .
H2B2 H 0.6222 0.2231 0.2869 0.043 Uiso 1 1 calc R . .
N3B N 0.7001(3) 0.21596(10) 0.4350(2) 0.0273(7) Uani 1 1 d . . .
H3B H 0.7446 0.2352 0.4797 0.033 Uiso 1 1 calc R . .
C3B C 0.5919(3) 0.21565(14) 0.4627(3) 0.0330(9) Uani 1 1 d . . .
H3B1 H 0.5518 0.1885 0.4380 0.040 Uiso 1 1 calc R . .
H3B2 H 0.5458 0.2401 0.4289 0.040 Uiso 1 1 calc R . .
C4B C 0.6054(3) 0.21910(13) 0.5735(3) 0.0278(8) Uani 1 1 d . . .
C5B C 0.6428(4) 0.25743(13) 0.6226(3) 0.0341(9) Uani 1 1 d . . .
H5B H 0.6619 0.2811 0.5864 0.041 Uiso 1 1 calc R . .
C6B C 0.6526(4) 0.26146(14) 0.7240(3) 0.0382(10) Uani 1 1 d . . .
H6B H 0.6784 0.2878 0.7576 0.046 Uiso 1 1 calc R . .
C7B C 0.6244(3) 0.22683(13) 0.7767(3) 0.0325(8) Uani 1 1 d . . .
H7B H 0.6303 0.2297 0.8463 0.039 Uiso 1 1 calc R . .
C8B C 0.5878(3) 0.18809(12) 0.7288(3) 0.0264(7) Uani 1 1 d . . .
C9B C 0.5776(3) 0.18479(12) 0.6266(3) 0.0270(7) Uani 1 1 d . . .
H9B H 0.5512 0.1586 0.5928 0.032 Uiso 1 1 calc R . .
C10B C 0.5597(3) 0.15075(13) 0.7875(3) 0.0290(8) Uani 1 1 d . . .
H10C H 0.5114 0.1612 0.8292 0.035 Uiso 1 1 calc R . .
H10D H 0.5176 0.1288 0.7405 0.035 Uiso 1 1 calc R . .
N4B N 0.6606(3) 0.13020(10) 0.8530(2) 0.0237(6) Uani 1 1 d . . .
H4B H 0.7122 0.1521 0.8758 0.028 Uiso 1 1 calc R . .
C11B C 0.6341(3) 0.11091(13) 0.9416(3) 0.0283(8) Uani 1 1 d . . .
H11C H 0.5652 0.0935 0.9206 0.034 Uiso 1 1 calc R . .
H11D H 0.6218 0.1341 0.9869 0.034 Uiso 1 1 calc R . .
C12B C 0.7287(3) 0.08253(12) 0.9955(3) 0.0273(8) Uani 1 1 d . . .
H12C H 0.7956 0.1005 1.0226 0.033 Uiso 1 1 calc R . .
H12D H 0.7090 0.0679 1.0522 0.033 Uiso 1 1 calc R . .
C1C C 0.9374(3) 0.17513(14) 0.3086(3) 0.0317(8) Uani 1 1 d . . .
H1C1 H 0.9614 0.1981 0.2688 0.038 Uiso 1 1 calc R . .
H1C2 H 0.9455 0.1468 0.2775 0.038 Uiso 1 1 calc R . .
C2C C 1.0094(3) 0.17606(14) 0.4143(3) 0.0340(9) Uani 1 1 d . . .
H2C1 H 1.0867 0.1681 0.4156 0.041 Uiso 1 1 calc R . .
H2C2 H 1.0099 0.2055 0.4426 0.041 Uiso 1 1 calc R . .
N3C N 0.9632(3) 0.14471(11) 0.4737(2) 0.0279(7) Uani 1 1 d . . .
H3C H 0.9933 0.1520 0.5404 0.034 Uiso 1 1 calc R . .
C3C C 1.0025(3) 0.09994(13) 0.4616(3) 0.0323(8) Uani 1 1 d . . .
H3C1 H 1.0842 0.0989 0.4888 0.039 Uiso 1 1 calc R . .
H3C2 H 0.9857 0.0931 0.3893 0.039 Uiso 1 1 calc R . .
C4C C 0.9506(3) 0.06596(13) 0.5127(3) 0.0273(8) Uani 1 1 d . . .
C5C C 0.8861(3) 0.03368(13) 0.4564(3) 0.0294(8) Uani 1 1 d . . .
H5C H 0.8712 0.0343 0.3855 0.035 Uiso 1 1 calc R . .
C6C C 0.8431(3) 0.00062(13) 0.5025(3) 0.0325(8) Uani 1 1 d . . .
H6C H 0.7985 -0.0213 0.4633 0.039 Uiso 1 1 calc R . .
C7C C 0.8653(3) -0.00058(13) 0.6061(3) 0.0321(8) Uani 1 1 d . . .
H7C H 0.8365 -0.0235 0.6377 0.039 Uiso 1 1 calc R . .
C8C C 0.9291(3) 0.03133(13) 0.6633(3) 0.0294(8) Uani 1 1 d . . .
C9C C 0.9720(3) 0.06432(13) 0.6157(3) 0.0284(8) Uani 1 1 d . . .
H9C H 1.0168 0.0862 0.6549 0.034 Uiso 1 1 calc R . .
C10C C 0.9572(3) 0.02886(14) 0.7752(3) 0.0335(9) Uani 1 1 d . . .
H10E H 0.9266 0.0016 0.7949 0.040 Uiso 1 1 calc R . .
H10F H 1.0390 0.0278 0.8016 0.040 Uiso 1 1 calc R . .
N4C N 0.9134(3) 0.06589(10) 0.8218(2) 0.0255(6) Uani 1 1 d . . .
H4C H 0.9475 0.0907 0.8056 0.031 Uiso 1 1 calc R . .
C11C C 0.9472(3) 0.06220(14) 0.9325(3) 0.0315(8) Uani 1 1 d . . .
H11E H 0.9458 0.0911 0.9633 0.038 Uiso 1 1 calc R . .
H11F H 1.0237 0.0505 0.9549 0.038 Uiso 1 1 calc R . .
C12C C 0.8669(3) 0.03219(12) 0.9637(3) 0.0280(8) Uani 1 1 d . . .
H12E H 0.8718 0.0029 0.9363 0.034 Uiso 1 1 calc R . .
H12F H 0.8855 0.0301 1.0376 0.034 Uiso 1 1 calc R . .
O1 O 0.8105(2) 0.15811(9) 0.5861(2) 0.0320(6) Uani 1 1 d . . .
O2 O 0.8515(2) 0.15495(9) 0.7515(2) 0.0346(6) Uani 1 1 d . . .
O3 O 0.7420(2) 0.10589(8) 0.66477(18) 0.0246(5) Uani 1 1 d . . .
C1 C 0.7991(3) 0.13940(12) 0.6610(3) 0.0242(7) Uani 1 1 d . . .
C2 C 0.9136(6) 0.1959(2) 0.7548(5) 0.0681(17) Uani 1 1 d . . .
H2A H 0.9665 0.1931 0.7136 0.102 Uiso 1 1 calc R . .
H2B H 0.9542 0.2022 0.8240 0.102 Uiso 1 1 calc R . .
H2C H 0.8616 0.2195 0.7289 0.102 Uiso 1 1 calc R . .
Cl1 Cl 0.96891(10) 0.28979(4) 0.54865(9) 0.0456(3) Uani 0.50 1 d PD A 1
O11 O 0.9172(5) 0.25037(18) 0.5583(4) 0.0956(18) Uani 0.50 1 d PD A 1
O13 O 0.9743(13) 0.3170(4) 0.6297(8) 0.065(5) Uani 0.50 1 d PD A 1
O12 O 0.8897(12) 0.3069(5) 0.4635(9) 0.149(9) Uani 0.50 1 d PD A 1
O14 O 1.0696(7) 0.2849(3) 0.5265(9) 0.053(3) Uani 0.50 1 d PD A 1
Cl1' Cl 0.96891(10) 0.28979(4) 0.54865(9) 0.0456(3) Uani 0.50 1 d PD B 2
O11' O 0.9172(5) 0.25037(18) 0.5583(4) 0.0956(18) Uani 0.50 1 d PD B 2
O13' O 0.9705(19) 0.3198(7) 0.6255(14) 0.149(13) Uani 0.50 1 d PD B 2
O12' O 0.9268(17) 0.3061(4) 0.4537(7) 0.162(10) Uani 0.50 1 d PDU B 2
O14' O 1.0790(10) 0.2739(7) 0.5696(15) 0.181(12) Uani 0.50 1 d PD B 2
Cl2 Cl 0.34693(19) 0.00863(8) 0.80164(16) 0.0371(5) Uani 0.748(6) 1 d PD C 1
O21 O 0.4136(4) -0.01796(18) 0.8798(3) 0.0591(16) Uani 0.748(6) 1 d PD C 1
O22 O 0.2424(4) 0.00793(18) 0.8224(5) 0.105(2) Uani 0.748(6) 1 d PD C 1
O23 O 0.3514(3) -0.01000(11) 0.7117(3) 0.0486(9) Uani 0.748(6) 1 d PD C 1
O24 O 0.3961(3) 0.05157(12) 0.8107(3) 0.0568(11) Uani 0.748(6) 1 d PD C 1
Cl2' Cl 0.3130(5) 0.02350(19) 0.7784(4) 0.0277(11) Uani 0.252(6) 1 d PD C 2
O21' O 0.2288(11) 0.0480(4) 0.7104(9) 0.056(4) Uani 0.252(6) 1 d PD C 2
O22' O 0.2424(4) 0.00793(18) 0.8224(5) 0.105(2) Uani 0.25 1 d PD C 2
O23' O 0.3514(3) -0.01000(11) 0.7117(3) 0.0486(9) Uani 0.25 1 d PD C 2
O24' O 0.3961(3) 0.05157(12) 0.8107(3) 0.0568(11) Uani 0.25 1 d PD C 2
Cl3 Cl 1.08972(8) 0.10387(3) 1.18060(7) 0.02823(19) Uani 1 1 d D . .
O31 O 1.0691(3) 0.13916(10) 1.1106(3) 0.0502(9) Uani 1 1 d D . .
O32 O 1.1537(3) 0.07164(11) 1.1466(3) 0.0497(8) Uani 1 1 d D . .
O33 O 1.1468(3) 0.11967(12) 1.2764(2) 0.0476(8) Uani 1 1 d D . .
O34 O 0.9854(3) 0.08538(11) 1.1845(3) 0.0445(8) Uani 1 1 d D . .
N20 N 0.6275(9) 0.3697(4) 0.3558(9) 0.079(3) Uani 0.60 1 d P D 1
C21 C 0.7075(9) 0.3815(3) 0.4211(7) 0.097(3) Uani 0.60 1 d P D 1
C22 C 0.7977(8) 0.3967(3) 0.4992(7) 0.051(2) Uani 0.60 1 d P D 1
H22A H 0.7692 0.4149 0.5451 0.077 Uiso 0.60 1 calc PR D 1
H22B H 0.8483 0.4137 0.4706 0.077 Uiso 0.60 1 calc PR D 1
H22C H 0.8378 0.3719 0.5359 0.077 Uiso 0.60 1 calc PR D 1
O20' O 0.6452(14) 0.3981(7) 0.3208(13) 0.112(6) Uani 0.40 1 d P E 2
C21' C 0.7075(9) 0.3815(3) 0.4211(7) 0.097(3) Uani 0.40 1 d P E 2
O30 O 1.1402(4) 0.16266(19) 0.6694(4) 0.0974(18) Uani 1 1 d . . .
C30 C 1.2489(6) 0.1614(3) 0.6670(6) 0.092(2) Uani 1 1 d . . .
H30A H 1.2949 0.1757 0.7268 0.138 Uiso 1 1 calc R . .
H30B H 1.2574 0.1765 0.6072 0.138 Uiso 1 1 calc R . .
H30C H 1.2726 0.1312 0.6654 0.138 Uiso 1 1 calc R . .
O40 O 0.8552(3) 0.17957(14) 1.0096(3) 0.0669(11) Uani 1 1 d . . .
C40 C 0.8448(5) 0.2240(2) 1.0229(4) 0.0599(15) Uani 1 1 d . . .
H40A H 0.8974 0.2330 1.0853 0.090 Uiso 1 1 calc R . .
H40B H 0.7688 0.2305 1.0261 0.090 Uiso 1 1 calc R . .
H40C H 0.8608 0.2396 0.9665 0.090 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0390 0.0740 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.1970 0.6350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 159.77(12) . . ?
O1 Cu1 N3C 87.44(12) . . ?
N1 Cu1 N3C 85.01(13) . . ?
O1 Cu1 N3B 88.62(12) . . ?
N1 Cu1 N3B 84.70(13) . . ?
N3C Cu1 N3B 138.47(13) . . ?
O1 Cu1 N3A 116.34(12) . . ?
N1 Cu1 N3A 83.89(12) . . ?
N3C Cu1 N3A 109.10(12) . . ?
N3B Cu1 N3A 109.62(12) . . ?
O1 Cu1 Cu2 26.43(9) . . ?
N1 Cu1 Cu2 172.40(9) . . ?
N3C Cu1 Cu2 92.44(9) . . ?
N3B Cu1 Cu2 101.84(9) . . ?
N3A Cu1 Cu2 90.21(8) . . ?
O3 Cu2 N2 176.52(12) . . ?
O3 Cu2 N4C 92.00(11) . . ?
N2 Cu2 N4C 85.26(12) . . ?
O3 Cu2 N4A 95.49(10) . . ?
N2 Cu2 N4A 84.42(11) . . ?
N4C Cu2 N4A 126.09(12) . . ?
O3 Cu2 N4B 99.08(11) . . ?
N2 Cu2 N4B 84.33(11) . . ?
N4C Cu2 N4B 129.62(12) . . ?
N4A Cu2 N4B 101.67(12) . . ?
O3 Cu2 Cu1 7.47(7) . . ?
N2 Cu2 Cu1 170.51(9) . . ?
N4C Cu2 Cu1 85.33(9) . . ?
N4A Cu2 Cu1 102.15(7) . . ?
N4B Cu2 Cu1 100.80(8) . . ?
C1B N1 C1A 111.4(3) . . ?
C1B N1 C1C 111.0(3) . . ?
C1A N1 C1C 110.1(3) . . ?
C1B N1 Cu1 106.6(2) . . ?
C1A N1 Cu1 109.3(2) . . ?
C1C N1 Cu1 108.3(2) . . ?
N1 C1A C2A 110.1(3) . . ?
N3A C2A C1A 110.1(3) . . ?
C3A N3A C2A 110.8(3) . . ?
C3A N3A Cu1 119.7(2) . . ?
C2A N3A Cu1 101.5(2) . . ?
N3A C3A C4A 114.2(3) . . ?
C9A C4A C5A 118.2(3) . . ?
C9A C4A C3A 122.8(3) . . ?
C5A C4A C3A 118.8(3) . . ?
C6A C5A C4A 120.5(4) . . ?
C7A C6A C5A 120.9(4) . . ?
C6A C7A C8A 119.4(4) . . ?
C7A C8A C9A 119.4(3) . . ?
C7A C8A C10A 121.5(3) . . ?
C9A C8A C10A 118.9(3) . . ?
C4A C9A C8A 121.5(3) . . ?
N4A C10A C8A 114.0(3) . . ?
C10A N4A C11A 110.1(3) . . ?
C10A N4A Cu2 120.0(2) . . ?
C11A N4A Cu2 101.2(2) . . ?
N4A C11A C12A 108.5(3) . . ?
N2 C12A C11A 110.1(3) . . ?
C12C N2 C12A 111.1(3) . . ?
C12C N2 C12B 110.4(3) . . ?
C12A N2 C12B 110.5(3) . . ?
C12C N2 Cu2 108.2(2) . . ?
C12A N2 Cu2 109.1(2) . . ?
C12B N2 Cu2 107.6(2) . . ?
N1 C1B C2B 109.6(3) . . ?
N3B C2B C1B 109.4(3) . . ?
C2B N3B C3B 110.6(3) . . ?
C2B N3B Cu1 108.0(2) . . ?
C3B N3B Cu1 122.5(2) . . ?
N3B C3B C4B 113.1(3) . . ?
C9B C4B C5B 119.5(4) . . ?
C9B C4B C3B 120.7(4) . . ?
C5B C4B C3B 119.7(4) . . ?
C6B C5B C4B 120.3(4) . . ?
C5B C6B C7B 119.7(4) . . ?
C8B C7B C6B 120.6(4) . . ?
C7B C8B C9B 118.8(4) . . ?
C7B C8B C10B 119.8(4) . . ?
C9B C8B C10B 121.4(4) . . ?
C4B C9B C8B 121.0(4) . . ?
N4B C10B C8B 112.3(3) . . ?
C11B N4B C10B 110.1(3) . . ?
C11B N4B Cu2 105.3(2) . . ?
C10B N4B Cu2 119.2(2) . . ?
N4B C11B C12B 109.4(3) . . ?
N2 C12B C11B 109.8(3) . . ?
N1 C1C C2C 109.8(3) . . ?
N3C C2C C1C 108.0(3) . . ?
C2C N3C C3C 110.9(3) . . ?
C2C N3C Cu1 103.6(2) . . ?
C3C N3C Cu1 122.8(2) . . ?
N3C C3C C4C 113.6(3) . . ?
C9C C4C C5C 118.8(4) . . ?
C9C C4C C3C 121.4(4) . . ?
C5C C4C C3C 119.7(4) . . ?
C6C C5C C4C 120.6(4) . . ?
C5C C6C C7C 119.9(4) . . ?
C8C C7C C6C 120.3(4) . . ?
C7C C8C C9C 119.0(4) . . ?
C7C C8C C10C 120.2(4) . . ?
C9C C8C C10C 120.7(4) . . ?
C4C C9C C8C 121.3(4) . . ?
N4C C10C C8C 113.3(3) . . ?
C10C N4C C11C 110.6(3) . . ?
C10C N4C Cu2 122.8(3) . . ?
C11C N4C Cu2 102.5(2) . . ?
N4C C11C C12C 108.1(3) . . ?
N2 C12C C11C 108.7(3) . . ?
C1 O1 Cu1 151.9(3) . . ?
C1 O2 C2 117.3(4) . . ?
C1 O3 Cu2 120.3(2) . . ?
O1 C1 O3 127.6(4) . . ?
O1 C1 O2 119.0(3) . . ?
O3 C1 O2 113.4(3) . . ?
O14 Cl1 O13 112.9(8) . . ?
O14 Cl1 O11 113.3(5) . . ?
O13 Cl1 O11 112.1(7) . . ?
O14 Cl1 O12 109.4(9) . . ?
O13 Cl1 O12 108.7(8) . . ?
O11 Cl1 O12 99.5(8) . . ?
O23 Cl2 O22 115.7(3) . . ?
O23 Cl2 O21 106.8(3) . . ?
O22 Cl2 O21 102.9(4) . . ?
O23 Cl2 O24 110.0(2) . . ?
O22 Cl2 O24 112.9(3) . . ?
O21 Cl2 O24 107.9(3) . . ?
O33 Cl3 O32 111.1(2) . . ?
O33 Cl3 O34 110.0(2) . . ?
O32 Cl3 O34 108.9(2) . . ?
O33 Cl3 O31 109.2(2) . . ?
O32 Cl3 O31 108.9(2) . . ?
O34 Cl3 O31 108.8(2) . . ?
N20 C21 C22 177.3(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.963(3) . ?
Cu1 N1 2.040(3) . ?
Cu1 N3C 2.061(3) . ?
Cu1 N3B 2.074(3) . ?
Cu1 N3A 2.232(3) . ?
Cu1 Cu2 5.6554(6) . ?
Cu2 O3 1.941(3) . ?
Cu2 N2 2.034(3) . ?
Cu2 N4C 2.086(3) . ?
Cu2 N4A 2.130(3) . ?
Cu2 N4B 2.158(3) . ?
N1 C1B 1.479(5) . ?
N1 C1A 1.482(5) . ?
N1 C1C 1.496(5) . ?
C1A C2A 1.504(5) . ?
C2A N3A 1.487(5) . ?
N3A C3A 1.473(5) . ?
C3A C4A 1.497(5) . ?
C4A C9A 1.388(5) . ?
C4A C5A 1.389(5) . ?
C5A C6A 1.381(6) . ?
C6A C7A 1.380(6) . ?
C7A C8A 1.387(5) . ?
C8A C9A 1.389(5) . ?
C8A C10A 1.509(5) . ?
C10A N4A 1.474(4) . ?
N4A C11A 1.479(4) . ?
C11A C12A 1.503(5) . ?
C12A N2 1.488(5) . ?
N2 C12C 1.482(5) . ?
N2 C12B 1.493(4) . ?
C1B C2B 1.499(6) . ?
C2B N3B 1.480(5) . ?
N3B C3B 1.494(5) . ?
C3B C4B 1.503(5) . ?
C4B C9B 1.383(5) . ?
C4B C5B 1.384(6) . ?
C5B C6B 1.383(6) . ?
C6B C7B 1.390(6) . ?
C7B C8B 1.386(5) . ?
C8B C9B 1.390(5) . ?
C8B C10B 1.503(5) . ?
C10B N4B 1.487(5) . ?
N4B C11B 1.475(5) . ?
C11B C12B 1.502(5) . ?
C1C C2C 1.505(6) . ?
C2C N3C 1.480(5) . ?
N3C C3C 1.490(5) . ?
C3C C4C 1.502(5) . ?
C4C C9C 1.382(5) . ?
C4C C5C 1.386(6) . ?
C5C C6C 1.382(6) . ?
C6C C7C 1.389(6) . ?
C7C C8C 1.379(6) . ?
C8C C9C 1.392(6) . ?
C8C C10C 1.499(5) . ?
C10C N4C 1.484(5) . ?
N4C C11C 1.485(5) . ?
C11C C12C 1.507(6) . ?
O1 C1 1.228(5) . ?
O2 C1 1.342(5) . ?
O2 C2 1.476(7) . ?
O3 C1 1.264(4) . ?
Cl1 O14 1.374(7) . ?
Cl1 O13 1.390(9) . ?
Cl1 O11 1.400(4) . ?
Cl1 O12 1.428(8) . ?
Cl2 O23 1.385(4) . ?
Cl2 O22 1.405(4) . ?
Cl2 O21 1.438(5) . ?
Cl2 O24 1.452(4) . ?
Cl2' O21' 1.430(11) . ?
Cl3 O33 1.419(3) . ?
Cl3 O32 1.429(3) . ?
Cl3 O34 1.433(3) . ?
Cl3 O31 1.436(3) . ?
N20 C21 1.215(14) . ?
C21 C22 1.422(14) . ?
O30 C30 1.364(9) . ?
O40 C40 1.393(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3A O23 0.93 2.60 3.173(4) 120.1 3_656
N3A H3A O23' 0.93 2.60 3.173(4) 120.1 3_656
N4A H4A O24' 0.93 2.29 3.163(5) 156.9 .
N4A H4A O24 0.93 2.29 3.163(5) 156.9 .
N3B H3B O11' 0.93 2.19 2.993(6) 143.5 .
N3B H3B O11 0.93 2.19 2.993(6) 143.5 .
N4B H4B O40 0.93 2.37 3.189(5) 147.0 .
N3C H3C O30 0.93 2.22 3.067(6) 150.3 .
N4C H4C O2 0.93 2.34 2.952(4) 123.2 .
N4C H4C O20' 0.93 2.44 3.098(17) 127.5 4_666
