#------------------------------------------------------------------------------
#$Date: 2018-09-04 23:52:07 +0300 (Tue, 04 Sep 2018) $
#$Revision: 210430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104876.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_7104876
loop_
_publ_author_name
'Lavalette, Arnaud'
'Tuna, Floriana'
'Clarkson, Guy'
'Alcock, Nathaniel W.'
'Hannon, Michael J.'
_publ_section_title
;
 Aggregation of metallo-supramolecular architectures by metallo-assembled
 hydrogen bonding sites
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2666
_journal_page_last               2667
_journal_paper_doi               10.1039/b308963k
_journal_year                    2003
_chemical_formula_sum            'C76 H86 Cl2 Cu2 N8 O4'
_chemical_formula_weight         1373.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.860(7)
_cell_angle_beta                 95.746(9)
_cell_angle_gamma                110.080(7)
_cell_formula_units_Z            2
_cell_length_a                   15.355(5)
_cell_length_b                   16.454(5)
_cell_length_c                   16.555(5)
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     3377.0(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_sigmaI/netI    0.3582
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13613
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8575
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2953
_refine_ls_R_factor_gt           0.1391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1969P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3213
_refine_ls_wR_factor_ref         0.4035
_reflns_number_gt                2790
_reflns_number_total             8575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308963k.txt
_cod_data_source_block           al6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7104876
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.0108(4) 0.7542(4) 0.9099(4) 0.0535(16) Uani 1 1 d . . .
Cl2 Cl 1.2660(4) 0.1728(4) 0.6868(4) 0.0546(17) Uani 1 1 d . . .
Cu1 Cu 1.88922(18) 0.26013(16) 1.70191(17) 0.0399(8) Uani 1 1 d U . .
Cu2 Cu 1.42947(17) 0.28692(16) 1.14080(17) 0.0363(8) Uani 1 1 d U . .
O101 O 1.8332(10) 0.1391(11) 1.9053(9) 0.065(5) Uani 1 1 d . . .
H10G H 1.8452 0.1865 1.9596 0.097 Uiso 1 1 calc R . .
C102 C 1.8759(14) 0.1769(13) 1.8522(12) 0.035(2) Uani 1 1 d . . .
H10A H 1.9468 0.2147 1.8829 0.042 Uiso 1 1 calc R . .
H10B H 1.8509 0.2242 1.8502 0.042 Uiso 1 1 calc R . .
C103 C 1.8573(14) 0.0988(13) 1.7561(13) 0.035(2) Uani 1 1 d . . .
N104 N 1.8616(11) 0.1250(10) 1.6898(11) 0.035(2) Uani 1 1 d . . .
C105 C 1.8497(14) 0.0590(13) 1.6023(14) 0.035(2) Uani 1 1 d . . .
C106 C 1.8263(13) -0.0435(13) 1.5728(13) 0.035(2) Uani 1 1 d . . .
H10C H 1.8148 -0.0917 1.5095 0.042 Uiso 1 1 calc R . .
C107 C 1.8215(14) -0.0675(14) 1.6430(14) 0.0422(16) Uani 1 1 d . . .
H10D H 1.8068 -0.1347 1.6267 0.051 Uiso 1 1 calc R . .
C108 C 1.8363(14) -0.0017(13) 1.7323(14) 0.038(3) Uani 1 1 d . . .
H10E H 1.8330 -0.0212 1.7786 0.045 Uiso 1 1 calc R . .
C109 C 1.8601(12) 0.0928(14) 1.5352(12) 0.030(5) Uani 1 1 d . . .
H10F H 1.8502 0.0481 1.4709 0.036 Uiso 1 1 calc R . .
N110 N 1.8836(11) 0.1871(11) 1.5669(11) 0.0422(16) Uani 1 1 d . . .
C111 C 1.8835(15) 0.2150(14) 1.4921(13) 0.041(6) Uani 1 1 d . . .
C112 C 1.8025(16) 0.1836(14) 1.4254(15) 0.0422(16) Uani 1 1 d . . .
C113 C 1.8096(15) 0.2190(13) 1.3634(14) 0.0422(16) Uani 1 1 d . . .
H11A H 1.7536 0.1959 1.3148 0.051 Uiso 1 1 calc R . .
C114 C 1.8984(15) 0.2884(13) 1.3717(13) 0.034(5) Uani 1 1 d . . .
C115 C 1.9770(16) 0.3220(14) 1.4425(14) 0.0422(16) Uani 1 1 d . . .
H11B H 2.0371 0.3706 1.4489 0.051 Uiso 1 1 calc R . .
C116 C 1.9729(15) 0.2889(14) 1.5042(14) 0.0422(16) Uani 1 1 d . . .
C117 C 2.0609(14) 0.3232(13) 1.5809(14) 0.0422(16) Uani 1 1 d . . .
H11C H 2.0401 0.3218 1.6351 0.051 Uiso 1 1 calc R . .
H11D H 2.1048 0.3935 1.6018 0.051 Uiso 1 1 calc R . .
C118 C 2.1176(14) 0.2593(13) 1.5511(14) 0.0422(16) Uani 1 1 d . . .
H11E H 2.1838 0.2975 1.5940 0.063 Uiso 1 1 calc R . .
H11F H 2.1199 0.2416 1.4869 0.063 Uiso 1 1 calc R . .
H11G H 2.0852 0.1980 1.5535 0.063 Uiso 1 1 calc R . .
C119 C 1.697(2) 0.087(2) 1.3975(18) 0.096(10) Uani 1 1 d . . .
H11H H 1.6532 0.0637 1.3361 0.115 Uiso 1 1 calc R . .
H11I H 1.7074 0.0301 1.3960 0.115 Uiso 1 1 calc R . .
C120 C 1.6609(16) 0.1298(15) 1.4716(15) 0.055(4) Uani 1 1 d . . .
H12C H 1.5983 0.0796 1.4637 0.082 Uiso 1 1 calc R . .
H12D H 1.6524 0.1862 1.4716 0.082 Uiso 1 1 calc R . .
H12E H 1.7069 0.1538 1.5313 0.082 Uiso 1 1 calc R . .
C121 C 1.9029(16) 0.3244(16) 1.3003(15) 0.055(4) Uani 1 1 d . . .
H12A H 1.9124 0.2759 1.2442 0.066 Uiso 1 1 calc R . .
H12B H 1.9608 0.3894 1.3282 0.066 Uiso 1 1 calc R . .
C122 C 1.8140(16) 0.3378(16) 1.2679(17) 0.055(4) Uani 1 1 d . . .
C123 C 1.7876(14) 0.4011(13) 1.3336(14) 0.038(3) Uani 1 1 d . . .
H12F H 1.8225 0.4357 1.3983 0.045 Uiso 1 1 calc R . .
C124 C 1.7040(15) 0.4151(13) 1.3027(14) 0.038(3) Uani 1 1 d . . .
C125 C 1.6576(15) 0.3643(14) 1.2119(15) 0.0422(16) Uani 1 1 d . . .
C126 C 1.6844(15) 0.3010(14) 1.1446(14) 0.0422(16) Uani 1 1 d . . .
C127 C 1.7680(14) 0.2892(14) 1.1734(15) 0.0422(16) Uani 1 1 d . . .
H12G H 1.7911 0.2489 1.1285 0.051 Uiso 1 1 calc R . .
C128 C 1.6311(14) 0.2444(13) 1.0399(13) 0.0422(16) Uani 1 1 d . . .
H12H H 1.5772 0.2629 1.0320 0.051 Uiso 1 1 calc R . .
H12L H 1.6765 0.2686 1.0084 0.051 Uiso 1 1 calc R . .
C129 C 1.5905(15) 0.1341(13) 0.9898(14) 0.051(3) Uani 1 1 d . . .
H12I H 1.5344 0.1059 0.9361 0.076 Uiso 1 1 calc R . .
H12J H 1.5700 0.1101 1.0326 0.076 Uiso 1 1 calc R . .
H12K H 1.6401 0.1131 0.9675 0.076 Uiso 1 1 calc R . .
C130 C 1.6768(13) 0.4814(13) 1.3783(13) 0.0358(19) Uani 1 1 d . . .
H13A H 1.7333 0.5240 1.4355 0.043 Uiso 1 1 calc R . .
H13I H 1.6623 0.5261 1.3598 0.043 Uiso 1 1 calc R . .
C131 C 1.5952(14) 0.4316(13) 1.4013(13) 0.044(3) Uani 1 1 d . . .
H13B H 1.5926 0.4793 1.4616 0.066 Uiso 1 1 calc R . .
H13C H 1.6017 0.3764 1.4058 0.066 Uiso 1 1 calc R . .
H13D H 1.5354 0.4050 1.3522 0.066 Uiso 1 1 calc R . .
N132 N 1.5707(11) 0.3759(10) 1.1797(11) 0.0358(19) Uani 1 1 d . . .
C133 C 1.5891(14) 0.4615(13) 1.1821(13) 0.0358(19) Uani 1 1 d . . .
H13E H 1.6537 0.5100 1.1994 0.043 Uiso 1 1 calc R . .
C134 C 1.5075(14) 0.4780(14) 1.1575(13) 0.0358(19) Uani 1 1 d . . .
N135 N 1.4177(11) 0.4083(10) 1.1371(10) 0.032(4) Uani 1 1 d . . .
C136 C 1.3380(15) 0.4172(13) 1.1090(14) 0.0358(19) Uani 1 1 d . . .
C137 C 1.3485(14) 0.5031(13) 1.1020(13) 0.0358(19) Uani 1 1 d . . .
H13F H 1.2931 0.5111 1.0829 0.043 Uiso 1 1 calc R . .
C138 C 1.4401(14) 0.5738(13) 1.1233(13) 0.0358(19) Uani 1 1 d . . .
H13G H 1.4477 0.6307 1.1176 0.043 Uiso 1 1 calc R . .
C139 C 1.5205(15) 0.5645(14) 1.1525(14) 0.048(6) Uani 1 1 d . . .
H13H H 1.5837 0.6151 1.1691 0.058 Uiso 1 1 calc R . .
C140 C 1.2435(14) 0.3419(14) 1.0876(14) 0.042(6) Uani 1 1 d . . .
H14A H 1.2377 0.2766 1.0385 0.050 Uiso 1 1 calc R . .
H14B H 1.2375 0.3371 1.1445 0.050 Uiso 1 1 calc R . .
O141 O 1.1687(10) 0.3576(10) 1.0576(10) 0.056(4) Uani 1 1 d . . .
H14C H 1.1159 0.3103 1.0463 0.084 Uiso 1 1 calc R . .
O201 O 2.2207(10) 0.3515(9) 1.8065(11) 0.067(5) Uani 1 1 d . . .
H20G H 2.2351 0.3030 1.7822 0.100 Uiso 1 1 calc R . .
C202 C 2.1220(16) 0.3158(14) 1.7974(15) 0.051(3) Uani 1 1 d . . .
H20A H 2.1060 0.2758 1.8289 0.061 Uiso 1 1 calc R . .
H20B H 2.0848 0.2712 1.7300 0.061 Uiso 1 1 calc R . .
C203 C 2.0922(17) 0.4003(15) 1.8399(15) 0.051(3) Uani 1 1 d . . .
N204 N 2.0029(13) 0.3863(11) 1.8107(12) 0.051(3) Uani 1 1 d . . .
C205 C 1.9769(16) 0.4585(14) 1.8539(15) 0.051(3) Uani 1 1 d . . .
C206 C 2.0437(17) 0.5527(14) 1.9261(15) 0.051(3) Uani 1 1 d . . .
H20C H 2.0234 0.6042 1.9552 0.061 Uiso 1 1 calc R . .
C207 C 2.1365(17) 0.5713(15) 1.9547(15) 0.063(7) Uani 1 1 d . . .
H20D H 2.1835 0.6356 2.0030 0.075 Uiso 1 1 calc R . .
C208 C 2.1607(18) 0.4938(16) 1.9114(16) 0.064(7) Uani 1 1 d . . .
H20E H 2.2257 0.5040 1.9307 0.077 Uiso 1 1 calc R . .
C209 C 1.8743(15) 0.4377(15) 1.8185(14) 0.0409(19) Uani 1 1 d . . .
H20F H 1.8513 0.4870 1.8473 0.049 Uiso 1 1 calc R . .
N210 N 1.8160(12) 0.3484(12) 1.7458(11) 0.0409(19) Uani 1 1 d . . .
C211 C 1.7224(15) 0.3348(15) 1.7068(14) 0.0409(19) Uani 1 1 d . . .
C212 C 1.7083(15) 0.3909(15) 1.6684(14) 0.0409(19) Uani 1 1 d . . .
C213 C 1.6181(14) 0.3748(14) 1.6257(13) 0.0409(19) Uani 1 1 d . . .
H21A H 1.6109 0.4144 1.6000 0.049 Uiso 1 1 calc R . .
C214 C 1.5373(15) 0.2987(15) 1.6210(14) 0.0409(19) Uani 1 1 d . . .
C215 C 1.5501(17) 0.2420(16) 1.6601(14) 0.052(6) Uani 1 1 d . . .
H21B H 1.4952 0.1929 1.6606 0.062 Uiso 1 1 calc R . .
C216 C 1.6398(16) 0.2570(15) 1.6969(13) 0.0409(19) Uani 1 1 d D . .
C217 C 1.6438(15) 0.1695(15) 1.7234(13) 0.0409(19) Uani 1 1 d . . .
H21C H 1.5832 0.1066 1.6879 0.049 Uiso 1 1 calc R . .
H21D H 1.6997 0.1546 1.7100 0.049 Uiso 1 1 calc R . .
C218 C 1.6534(15) 0.2122(14) 1.8124(12) 0.045(2) Uani 1 1 d D . .
H21E H 1.6571 0.1676 1.8356 0.067 Uiso 1 1 calc R . .
H21F H 1.5975 0.2266 1.8236 0.067 Uiso 1 1 calc R . .
H21I H 1.7130 0.2750 1.8456 0.067 Uiso 1 1 calc R . .
C219 C 1.7967(17) 0.4685(15) 1.6626(17) 0.073(8) Uani 1 1 d . . .
H21G H 1.7775 0.5191 1.6599 0.088 Uiso 1 1 calc R . .
H21H H 1.8496 0.5035 1.7218 0.088 Uiso 1 1 calc R . .
C220 C 1.8356(15) 0.4317(14) 1.5854(14) 0.048(3) Uani 1 1 d . . .
H22C H 1.8791 0.4881 1.5807 0.073 Uiso 1 1 calc R . .
H22D H 1.7823 0.3852 1.5268 0.073 Uiso 1 1 calc R . .
H22E H 1.8718 0.3968 1.5963 0.073 Uiso 1 1 calc R . .
C221 C 1.4349(14) 0.2804(13) 1.5762(12) 0.035(3) Uani 1 1 d . . .
H22A H 1.3866 0.2239 1.5786 0.042 Uiso 1 1 calc R . .
H22B H 1.4248 0.3407 1.6136 0.042 Uiso 1 1 calc R . .
C222 C 1.4177(15) 0.2575(14) 1.4779(14) 0.044(3) Uani 1 1 d . . .
C223 C 1.3805(15) 0.3094(14) 1.4484(15) 0.048(3) Uani 1 1 d . . .
H22F H 1.3690 0.3620 1.4932 0.058 Uiso 1 1 calc R . .
C224 C 1.3595(15) 0.2862(14) 1.3547(15) 0.045(2) Uani 1 1 d . . .
C225 C 1.3806(15) 0.2150(14) 1.2869(15) 0.045(2) Uani 1 1 d . . .
C226 C 1.4281(15) 0.1623(14) 1.3155(15) 0.045(2) Uani 1 1 d . . .
C227 C 1.4441(14) 0.1873(13) 1.4108(14) 0.045(2) Uani 1 1 d . . .
H22G H 1.4743 0.1552 1.4312 0.054 Uiso 1 1 calc R . .
C228 C 1.4618(15) 0.0917(14) 1.2497(14) 0.045(2) Uani 1 1 d . . .
H22H H 1.4783 0.0551 1.2783 0.054 Uiso 1 1 calc R . .
H22I H 1.4080 0.0419 1.1909 0.054 Uiso 1 1 calc R . .
C229 C 1.5472(15) 0.1425(14) 1.2266(14) 0.048(3) Uani 1 1 d . . .
H22J H 1.5703 0.0937 1.1888 0.073 Uiso 1 1 calc R . .
H22K H 1.5990 0.1957 1.2848 0.073 Uiso 1 1 calc R . .
H22L H 1.5290 0.1715 1.1909 0.073 Uiso 1 1 calc R . .
C230 C 1.3108(16) 0.3366(14) 1.3237(14) 0.048(3) Uani 1 1 d . . .
H23A H 1.3273 0.4036 1.3776 0.058 Uiso 1 1 calc R . .
H23B H 1.3361 0.3464 1.2744 0.058 Uiso 1 1 calc R . .
C231 C 1.2036(15) 0.2790(15) 1.2866(15) 0.055(6) Uani 1 1 d . . .
H23C H 1.1764 0.3095 1.2579 0.082 Uiso 1 1 calc R . .
H23D H 1.1768 0.2799 1.3381 0.082 Uiso 1 1 calc R . .
H23E H 1.1867 0.2097 1.2392 0.082 Uiso 1 1 calc R . .
N232 N 1.3690(13) 0.1961(12) 1.1957(12) 0.048(3) Uani 1 1 d . . .
C233 C 1.3125(15) 0.1079(14) 1.1288(14) 0.044(3) Uani 1 1 d . . .
H23F H 1.2777 0.0585 1.1434 0.053 Uiso 1 1 calc R . .
C234 C 1.3000(14) 0.0812(13) 1.0321(13) 0.035(3) Uani 1 1 d . . .
N235 N 1.3486(11) 0.1556(10) 1.0155(10) 0.035(3) Uani 1 1 d . . .
C236 C 1.3403(14) 0.1348(13) 0.9272(13) 0.035(3) Uani 1 1 d . . .
C237 C 1.2855(14) 0.0427(12) 0.8524(13) 0.041(3) Uani 1 1 d . . .
H23G H 1.2827 0.0306 0.7904 0.049 Uiso 1 1 calc R . .
C238 C 1.2332(15) -0.0346(13) 0.8675(13) 0.041(3) Uani 1 1 d . . .
H23H H 1.1950 -0.1003 0.8158 0.049 Uiso 1 1 calc R . .
C239 C 1.2370(15) -0.0152(13) 0.9560(13) 0.041(3) Uani 1 1 d . . .
H23I H 1.1979 -0.0659 0.9672 0.049 Uiso 1 1 calc R . .
C240 C 1.3916(15) 0.2220(12) 0.9116(13) 0.041(3) Uani 1 1 d . . .
H24A H 1.3466 0.2515 0.9057 0.049 Uiso 1 1 calc R . .
H24B H 1.4482 0.2744 0.9672 0.049 Uiso 1 1 calc R . .
O241 O 1.4229(10) 0.1936(9) 0.8319(9) 0.048(4) Uani 1 1 d . . .
H24C H 1.3831 0.1859 0.7875 0.072 Uiso 1 1 calc R . .
C01 C 0.0525(12) -0.0437(13) 0.7203(9) 0.083(8) Uiso 1 1 d G . .
H01A H 0.0542 -0.0772 0.6574 0.100 Uiso 1 1 calc R . .
C02 C 0.0868(11) 0.0598(13) 0.7690(12) 0.081(8) Uiso 1 1 d G . .
H02A H 0.1120 0.0971 0.7394 0.097 Uiso 1 1 calc R . .
C03 C 0.0843(12) 0.1089(9) 0.8610(11) 0.069(7) Uiso 1 1 d G . .
H03A H 0.1078 0.1797 0.8943 0.083 Uiso 1 1 calc R . .
C04 C 0.0475(13) 0.0543(13) 0.9043(9) 0.109(10) Uiso 1 1 d G . .
H04A H 0.0458 0.0878 0.9671 0.130 Uiso 1 1 calc R . .
C05 C 0.0132(12) -0.0493(13) 0.8555(12) 0.084(8) Uiso 1 1 d G . .
H05A H -0.0120 -0.0866 0.8851 0.101 Uiso 1 1 calc R . .
C06 C 0.0157(12) -0.0983(9) 0.7636(12) 0.090(9) Uiso 1 1 d G . .
H06A H -0.0078 -0.1691 0.7303 0.108 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N110 Cu1 N104 82.3(6) . . ?
N110 Cu1 N204 127.7(7) . . ?
N104 Cu1 N204 119.4(6) . . ?
N110 Cu1 N210 121.2(7) . . ?
N104 Cu1 N210 130.2(6) . . ?
N204 Cu1 N210 82.3(7) . . ?
N132 Cu2 N235 127.4(6) . . ?
N132 Cu2 N232 124.3(7) . . ?
N235 Cu2 N232 82.0(6) . . ?
N132 Cu2 N135 81.7(6) . . ?
N235 Cu2 N135 110.9(6) . . ?
N232 Cu2 N135 136.4(6) . . ?
O101 C102 C103 112.8(15) . . ?
N104 C103 C108 120.3(17) . . ?
N104 C103 C102 117.5(16) . . ?
C108 C103 C102 122.1(17) . . ?
C105 N104 C103 120.5(16) . . ?
C105 N104 Cu1 110.1(12) . . ?
C103 N104 Cu1 129.3(13) . . ?
N104 C105 C106 122.2(17) . . ?
N104 C105 C109 118.0(16) . . ?
C106 C105 C109 119.7(18) . . ?
C107 C106 C105 115.3(18) . . ?
C108 C107 C106 123.7(18) . . ?
C107 C108 C103 117.8(18) . . ?
N110 C109 C105 116.7(16) . . ?
C109 N110 C111 113.8(16) . . ?
C109 N110 Cu1 112.7(12) . . ?
C111 N110 Cu1 132.4(12) . . ?
C112 C111 C116 121.2(18) . . ?
C112 C111 N110 123.6(18) . . ?
C116 C111 N110 114.6(17) . . ?
C111 C112 C113 118.9(19) . . ?
C111 C112 C119 124.2(18) . . ?
C113 C112 C119 115.7(19) . . ?
C112 C113 C114 120(2) . . ?
C115 C114 C113 119.0(18) . . ?
C115 C114 C121 122.5(18) . . ?
C113 C114 C121 118.5(18) . . ?
C116 C115 C114 122.2(19) . . ?
C115 C116 C111 118.0(19) . . ?
C115 C116 C117 122.5(18) . . ?
C111 C116 C117 119.4(17) . . ?
C116 C117 C118 113.9(17) . . ?
C120 C119 C112 101(2) . . ?
C114 C121 C122 116.1(17) . . ?
C123 C122 C127 123(2) . . ?
C123 C122 C121 118(2) . . ?
C127 C122 C121 119(2) . . ?
C122 C123 C124 118(2) . . ?
C125 C124 C123 118.2(19) . . ?
C125 C124 C130 126(2) . . ?
C123 C124 C130 115.4(18) . . ?
C124 C125 C126 124(2) . . ?
C124 C125 N132 118.8(19) . . ?
C126 C125 N132 117.3(19) . . ?
C125 C126 C127 118(2) . . ?
C125 C126 C128 123(2) . . ?
C127 C126 C128 118.3(19) . . ?
C122 C127 C126 118(2) . . ?
C129 C128 C126 117.6(16) . . ?
C131 C130 C124 115.3(15) . . ?
C133 N132 C125 115.3(15) . . ?
C133 N132 Cu2 113.9(13) . . ?
C125 N132 Cu2 130.7(11) . . ?
N132 C133 C134 116.9(17) . . ?
N135 C134 C139 120.5(18) . . ?
N135 C134 C133 118.9(17) . . ?
C139 C134 C133 120.6(18) . . ?
C136 N135 C134 121.6(16) . . ?
C136 N135 Cu2 129.4(11) . . ?
C134 N135 Cu2 108.6(13) . . ?
N135 C136 C137 119.3(17) . . ?
N135 C136 C140 120.4(17) . . ?
C137 C136 C140 120.3(19) . . ?
C138 C137 C136 118.8(19) . . ?
C139 C138 C137 121.4(18) . . ?
C138 C139 C134 118.3(18) . . ?
O141 C140 C136 115.1(17) . . ?
O201 C202 C203 111.6(17) . . ?
N204 C203 C208 120(2) . . ?
N204 C203 C202 121.1(19) . . ?
C208 C203 C202 119(2) . . ?
C203 N204 C205 119.9(19) . . ?
C203 N204 Cu1 128.5(14) . . ?
C205 N204 Cu1 111.6(16) . . ?
N204 C205 C206 121(2) . . ?
N204 C205 C209 117.4(19) . . ?
C206 C205 C209 121.0(19) . . ?
C207 C206 C205 120(2) . . ?
C206 C207 C208 117(2) . . ?
C207 C208 C203 121(2) . . ?
N210 C209 C205 117.9(18) . . ?
C209 N210 C211 116.5(17) . . ?
C209 N210 Cu1 110.8(14) . . ?
C211 N210 Cu1 132.3(13) . . ?
C212 C211 C216 117(2) . . ?
C212 C211 N210 122.3(18) . . ?
C216 C211 N210 120.6(18) . . ?
C213 C212 C211 122.9(19) . . ?
C213 C212 C219 116.5(19) . . ?
C211 C212 C219 120(2) . . ?
C212 C213 C214 118.2(19) . . ?
C213 C214 C215 120(2) . . ?
C213 C214 C221 119.7(18) . . ?
C215 C214 C221 120.6(18) . . ?
C216 C215 C214 120(2) . . ?
C215 C216 C211 122.1(19) . . ?
C215 C216 C217 114.5(17) . . ?
C211 C216 C217 123.3(19) . . ?
C218 C217 C216 102.6(15) . . ?
C220 C219 C212 117.8(18) . . ?
C222 C221 C214 113.2(16) . . ?
C223 C222 C227 116.9(19) . . ?
C223 C222 C221 120.7(18) . . ?
C227 C222 C221 122(2) . . ?
C222 C223 C224 122(2) . . ?
C225 C224 C223 122(2) . . ?
C225 C224 C230 117(2) . . ?
C223 C224 C230 120.4(19) . . ?
N232 C225 C224 124(2) . . ?
N232 C225 C226 117.1(18) . . ?
C224 C225 C226 119(2) . . ?
C227 C226 C228 121.6(19) . . ?
C227 C226 C225 115.9(18) . . ?
C228 C226 C225 122.5(19) . . ?
C226 C227 C222 124(2) . . ?
C229 C228 C226 113.1(16) . . ?
C231 C230 C224 113.0(17) . . ?
C233 N232 C225 118.5(18) . . ?
C233 N232 Cu2 109.6(14) . . ?
C225 N232 Cu2 131.9(13) . . ?
N232 C233 C234 121.8(19) . . ?
N235 C234 C239 119.9(17) . . ?
N235 C234 C233 116.5(16) . . ?
C239 C234 C233 123.5(16) . . ?
C236 N235 C234 119.0(15) . . ?
C236 N235 Cu2 131.0(12) . . ?
C234 N235 Cu2 110.0(12) . . ?
N235 C236 C237 123.3(16) . . ?
N235 C236 C240 117.2(16) . . ?
C237 C236 C240 119.4(17) . . ?
C236 C237 C238 118.9(18) . . ?
C239 C238 C237 119.4(17) . . ?
C238 C239 C234 119.3(17) . . ?
O241 C240 C236 112.9(14) . . ?
C02 C01 C06 120.0 . . ?
C01 C02 C03 120.0 . . ?
C02 C03 C04 120.0 . . ?
C05 C04 C03 120.0 . . ?
C04 C05 C06 120.0 . . ?
C05 C06 C01 120.0 . . ?
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 N110 1.999(16) . ?
Cu1 N104 2.027(14) . ?
Cu1 N204 2.055(17) . ?
Cu1 N210 2.065(16) . ?
Cu2 N132 1.994(15) . ?
Cu2 N235 2.061(15) . ?
Cu2 N232 2.079(17) . ?
Cu2 N135 2.092(15) . ?
O101 C102 1.379(19) . ?
C102 C103 1.46(2) . ?
C103 N104 1.34(2) . ?
C103 C108 1.43(2) . ?
N104 C105 1.32(2) . ?
C105 C106 1.43(2) . ?
C105 C109 1.44(2) . ?
C106 C107 1.38(2) . ?
C107 C108 1.33(2) . ?
C109 N110 1.30(2) . ?
N110 C111 1.50(2) . ?
C111 C112 1.35(3) . ?
C111 C116 1.41(3) . ?
C112 C113 1.38(2) . ?
C112 C119 1.68(3) . ?
C113 C114 1.39(2) . ?
C114 C115 1.35(2) . ?
C114 C121 1.53(2) . ?
C115 C116 1.35(2) . ?
C116 C117 1.50(3) . ?
C117 C118 1.54(3) . ?
C119 C120 1.40(3) . ?
C121 C122 1.54(3) . ?
C122 C123 1.35(3) . ?
C122 C127 1.37(3) . ?
C123 C124 1.46(3) . ?
C124 C125 1.32(2) . ?
C124 C130 1.47(2) . ?
C125 C126 1.37(3) . ?
C125 N132 1.49(2) . ?
C126 C127 1.43(3) . ?
C126 C128 1.52(3) . ?
C128 C129 1.47(2) . ?
C130 C131 1.43(2) . ?
N132 C133 1.32(2) . ?
C133 C134 1.43(3) . ?
C134 N135 1.35(2) . ?
C134 C139 1.41(3) . ?
N135 C136 1.34(2) . ?
C136 C137 1.42(2) . ?
C136 C140 1.43(2) . ?
C137 C138 1.37(2) . ?
C138 C139 1.36(3) . ?
C140 O141 1.35(2) . ?
O201 C202 1.39(2) . ?
C202 C203 1.51(3) . ?
C203 N204 1.31(2) . ?
C203 C208 1.39(3) . ?
N204 C205 1.31(2) . ?
C205 C206 1.39(3) . ?
C205 C209 1.49(3) . ?
C206 C207 1.34(3) . ?
C207 C208 1.36(3) . ?
C209 N210 1.32(2) . ?
N210 C211 1.41(2) . ?
C211 C212 1.39(3) . ?
C211 C216 1.39(3) . ?
C212 C213 1.37(3) . ?
C212 C219 1.56(3) . ?
C213 C214 1.39(3) . ?
C214 C215 1.40(3) . ?
C214 C221 1.54(3) . ?
C215 C216 1.34(3) . ?
C216 C217 1.70(2) . ?
C217 C218 1.29(2) . ?
C219 C220 1.44(3) . ?
C221 C222 1.47(2) . ?
C222 C223 1.39(3) . ?
C222 C227 1.42(3) . ?
C223 C224 1.40(3) . ?
C224 C225 1.39(3) . ?
C224 C230 1.49(3) . ?
C225 N232 1.38(2) . ?
C225 C226 1.49(3) . ?
C226 C227 1.42(3) . ?
C226 C228 1.49(3) . ?
C228 C229 1.48(2) . ?
C230 C231 1.48(3) . ?
N232 C233 1.28(2) . ?
C233 C234 1.44(2) . ?
C234 N235 1.36(2) . ?
C234 C239 1.41(2) . ?
N235 C236 1.33(2) . ?
C236 C237 1.35(2) . ?
C236 C240 1.53(2) . ?
C237 C238 1.39(2) . ?
C238 C239 1.35(2) . ?
C240 O241 1.39(2) . ?
C01 C02 1.3900 . ?
C01 C06 1.3900 . ?
C02 C03 1.3900 . ?
C03 C04 1.3900 . ?
C04 C05 1.3900 . ?
C05 C06 1.3900 . ?
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
O241 H24C Cl2 0.84 2.21 3.041(15) 171.0 .
C221 H22A Cl2 0.99 2.87 3.720(18) 144.1 1_556
O201 H20G Cl2 0.84 2.28 3.107(14) 167.4 1_656
C106 H10C Cl2 0.95 2.85 3.71(2) 149.8 2_857
C109 H10F Cl2 0.95 3.09 3.886(18) 142.4 2_857
C239 H23I O101 0.95 2.86 3.69(2) 147.8 2_858
C121 H12A Cl1 0.99 2.84 3.70(2) 146.5 2_867
C209 H20F O141 0.95 2.50 3.43(2) 166.8 2_868
O101 H10G Cl1 0.84 2.50 3.023(15) 121.6 2_868
C139 H13H O201 0.95 2.81 3.61(3) 142.1 2_968
C133 H13E O201 0.95 2.48 3.35(2) 153.3 2_968
O141 H14C Cl1 0.84 2.23 2.991(14) 150.6 2_767
