#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206899.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_7206899
loop_
_publ_author_name
'Goswami, Arijit'
'Sengupta, Satirtha'
'Mondal, Raju'
_publ_section_title
;
 Construction of helical networks by using multiple V-shaped mixed ligand
 systems
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              561
_journal_paper_doi               10.1039/c1ce05380a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C54 H67 Cu2 N9 O15'
_chemical_formula_weight         1209.25
_chemical_name_systematic
;
?
;
_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                104.822(2)
_cell_angle_beta                 98.409(2)
_cell_angle_gamma                113.3670(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8829(5)
_cell_length_b                   14.1565(6)
_cell_length_c                   18.6819(7)
_cell_measurement_reflns_used    1452
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.34
_cell_volume                     2903.5(2)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38600
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.790354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0639 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9655
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                5945
_reflns_number_total             9655
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05380a.txt
_cod_data_source_block           10ag007_0m
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206899
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
Cu1 Cu 0.05740(5) 0.11010(4) 0.03205(3) 0.01922(17) Uani 1 1 d . . .
O1 O -0.4571(3) 0.3578(3) 0.45245(18) 0.0290(8) Uani 1 1 d . . .
N1 N 0.1482(3) 0.2869(3) 0.0733(2) 0.0227(9) Uani 1 1 d . . .
C1 C 0.1422(4) 0.3632(4) 0.1296(3) 0.0224(11) Uani 1 1 d . . .
O1SA O 0.9754(3) 0.6258(3) 0.1255(2) 0.0434(10) Uani 1 1 d . . .
N1SA N 1.1068(4) 0.6961(4) 0.0612(3) 0.0439(13) Uani 1 1 d . . .
C1SA C 1.1315(6) 0.6905(6) -0.0132(4) 0.075(2) Uani 1 1 d . . .
H1SG H 1.0668 0.6260 -0.0538 0.113 Uiso 1 1 calc R . .
H1SH H 1.2050 0.6848 -0.0119 0.113 Uiso 1 1 calc R . .
H1SI H 1.1391 0.7568 -0.0238 0.113 Uiso 1 1 calc R . .
O1SB O 0.3154(3) 0.2864(3) -0.0880(2) 0.0426(10) Uani 1 1 d . . .
N1SB N 0.2956(4) 0.1487(4) -0.1924(2) 0.0340(11) Uani 1 1 d . . .
C1SB C 0.4002(6) 0.2130(5) -0.2108(4) 0.0606(19) Uani 1 1 d . . .
H1SD H 0.4285 0.2909 -0.1819 0.091 Uiso 1 1 calc R . .
H1SE H 0.3817 0.2005 -0.2662 0.091 Uiso 1 1 calc R . .
H1SF H 0.4614 0.1911 -0.1968 0.091 Uiso 1 1 calc R . .
O1S O 0.8038(5) 0.3573(4) 0.1853(3) 0.0900(18) Uani 1 1 d . A 1
N1S N 0.7323(7) 0.4803(5) 0.2151(5) 0.119(3) Uani 1 1 d . A 1
C1S C 0.7281(7) 0.5777(5) 0.2088(5) 0.084(3) Uani 1 1 d . A 1
H1SC H 0.7849 0.6105 0.1819 0.127 Uiso 1 1 calc R A 1
H1SB H 0.7479 0.6303 0.2605 0.127 Uiso 1 1 calc R A 1
H1SA H 0.6487 0.5590 0.1797 0.127 Uiso 1 1 calc R A 1
O1SC O 0.7805(6) 0.2872(6) 0.4816(4) 0.0349(18) Uiso 0.50 1 d P B 2
N1SC N 0.8469(10) 0.3325(8) 0.3820(6) 0.041(3) Uiso 0.50 1 d P B 2
C1SC C 0.9042(15) 0.3105(14) 0.3271(10) 0.091(5) Uiso 0.50 1 d P B 2
H1SL H 0.8994 0.2375 0.3188 0.137 Uiso 0.50 1 calc PR B 2
H1SK H 0.9870 0.3656 0.3454 0.137 Uiso 0.50 1 calc PR B 2
H1SJ H 0.8666 0.3130 0.2786 0.137 Uiso 0.50 1 calc PR B 2
O1SE O -0.6789(9) -0.0590(9) 0.5936(6) 0.042(3) Uiso 0.40 1 d P C 2
N1SE N -0.6050(13) 0.0467(12) 0.5086(9) 0.067(4) Uiso 0.40 1 d P C 2
C1SE C -0.5152(18) 0.1598(16) 0.5392(13) 0.068(6) Uiso 0.40 1 d P C 2
H1SP H -0.4753 0.1779 0.5932 0.103 Uiso 0.40 1 calc PR C 2
H1SQ H -0.5518 0.2080 0.5359 0.103 Uiso 0.40 1 calc PR C 2
H1SR H -0.4577 0.1701 0.5092 0.103 Uiso 0.40 1 calc PR C 2
O1SF O -0.6647(9) -0.0037(10) 0.6138(7) 0.100(4) Uiso 0.60 1 d P D 3
N1SF N -0.5538(6) 0.0855(6) 0.5633(4) 0.0272(17) Uiso 0.60 1 d P D 3
C1SF C -0.4521(9) 0.1180(8) 0.6232(6) 0.051(3) Uiso 0.60 1 d P D 3
H1SU H -0.4741 0.0790 0.6592 0.077 Uiso 0.60 1 calc PR D 3
H1ST H -0.4171 0.1972 0.6507 0.077 Uiso 0.60 1 calc PR D 3
H1SS H -0.3948 0.1003 0.6011 0.077 Uiso 0.60 1 calc PR D 3
O1SD O 0.8698(7) 0.4260(7) 0.5010(5) 0.052(2) Uiso 0.50 1 d P E 3
N1SD N 0.8976(10) 0.3399(8) 0.3925(6) 0.033(3) Uiso 0.50 1 d P E 3
C1SD C 0.9877(10) 0.4358(9) 0.3843(7) 0.043(3) Uiso 0.50 1 d P E 3
H1SO H 0.9907 0.5024 0.4188 0.065 Uiso 0.50 1 calc PR E 3
H1SN H 0.9687 0.4331 0.3309 0.065 Uiso 0.50 1 calc PR E 3
H1SM H 1.0644 0.4363 0.3978 0.065 Uiso 0.50 1 calc PR E 3
O1A O 0.4129(3) 0.3854(3) -0.44596(19) 0.0297(8) Uani 1 1 d . . .
Cu2 Cu -0.42987(5) 0.47693(5) 0.54555(3) 0.02202(17) Uani 1 1 d . . .
N2 N 0.2176(3) 0.3426(3) 0.0352(2) 0.0249(10) Uani 1 1 d . . .
H2A H 0.2351 0.3112 -0.0052 0.030 Uiso 1 1 calc R . .
C2 C 0.2085(4) 0.4676(4) 0.1268(3) 0.0218(11) Uani 1 1 d . . .
C2SA C 1.1912(5) 0.7879(5) 0.1279(4) 0.059(2) Uani 1 1 d . . .
H2SD H 1.1661 0.7809 0.1741 0.089 Uiso 1 1 calc R . .
H2SE H 1.1963 0.8562 0.1217 0.089 Uiso 1 1 calc R . .
H2SF H 1.2686 0.7891 0.1332 0.089 Uiso 1 1 calc R . .
C2SB C 0.2324(5) 0.0316(4) -0.2375(3) 0.0399(15) Uani 1 1 d . . .
H2SG H 0.1574 -0.0008 -0.2253 0.060 Uiso 1 1 calc R . .
H2SH H 0.2802 -0.0043 -0.2249 0.060 Uiso 1 1 calc R . .
H2SI H 0.2171 0.0214 -0.2926 0.060 Uiso 1 1 calc R . .
C2S C 0.6570(13) 0.4252(9) 0.2563(10) 0.370(17) Uani 1 1 d . A 1
H2SC H 0.6694 0.3623 0.2595 0.555 Uiso 1 1 calc RD A 1
H2SB H 0.5746 0.3997 0.2290 0.555 Uiso 1 1 calc R A 1
H2SA H 0.6756 0.4761 0.3084 0.555 Uiso 1 1 calc RD A 1
C2SC C 0.8307(12) 0.4288(11) 0.4016(8) 0.072(4) Uiso 0.50 1 d P B 2
H2SL H 0.7497 0.4092 0.4040 0.109 Uiso 0.50 1 calc PRD B 2
H2SK H 0.8458 0.4631 0.3623 0.109 Uiso 0.50 1 calc PRD B 2
H2SJ H 0.8855 0.4804 0.4519 0.109 Uiso 0.50 1 calc PR B 2
C2SE C -0.6361(18) -0.0031(16) 0.4210(11) 0.086(6) Uiso 0.40 1 d P C 2
H2SP H -0.6965 -0.0796 0.4036 0.129 Uiso 0.40 1 calc PR C 2
H2SQ H -0.5656 -0.0004 0.4058 0.129 Uiso 0.40 1 calc PR C 2
H2SR H -0.6662 0.0385 0.3972 0.129 Uiso 0.40 1 calc PR C 2
C2SF C -0.5440(11) 0.1388(10) 0.5037(7) 0.052(3) Uiso 0.60 1 d P D 3
H2SU H -0.6198 0.1032 0.4643 0.078 Uiso 0.60 1 calc PR D 3
H2ST H -0.4835 0.1316 0.4796 0.078 Uiso 0.60 1 calc PR D 3
H2SS H -0.5221 0.2166 0.5280 0.078 Uiso 0.60 1 calc PR D 3
C2SD C 0.8585(11) 0.2353(9) 0.3318(7) 0.042(3) Uiso 0.50 1 d P E 3
H2SO H 0.7973 0.1773 0.3429 0.062 Uiso 0.50 1 calc PR E 3
H2SN H 0.9253 0.2190 0.3293 0.062 Uiso 0.50 1 calc PR E 3
H2SM H 0.8266 0.2391 0.2823 0.062 Uiso 0.50 1 calc PR E 3
O2A O 0.2936(3) 0.4249(3) -0.52013(19) 0.0292(8) Uani 1 1 d . . .
O2 O -0.5804(3) 0.3924(3) 0.37783(18) 0.0294(8) Uani 1 1 d . . .
O3 O -0.0984(3) 0.0905(3) 0.04404(19) 0.0270(8) Uani 1 1 d . . .
O3A O 0.0073(3) 0.0964(3) -0.07659(18) 0.0265(8) Uani 1 1 d . . .
C3 C 0.2562(4) 0.4513(4) 0.0663(3) 0.0228(11) Uani 1 1 d . . .
C3SA C 1.0072(5) 0.6267(5) 0.0663(4) 0.0366(14) Uani 1 1 d . . .
H3SA H 0.9534 0.5711 0.0195 0.042(17) Uiso 1 1 calc R . .
C3SB C 0.2631(5) 0.1895(5) -0.1313(3) 0.0379(14) Uani 1 1 d . . .
H3SB H 0.1961 0.1412 -0.1208 0.427 Uiso 1 1 calc R . .
C3S C 0.7973(6) 0.4411(5) 0.1829(4) 0.0591(19) Uani 1 1 d . A 1
H3S H 0.8432 0.4806 0.1552 0.09(2) Uiso 1 1 calc R A 1
C3SC C 0.8200(11) 0.2714(11) 0.4274(7) 0.052(3) Uiso 0.50 1 d P B 2
H3SC H 0.8337 0.2087 0.4154 0.062 Uiso 0.50 1 calc PR B 2
C3SE C -0.6632(12) -0.0174(12) 0.5420(8) 0.019(3) Uiso 0.40 1 d P C 2
H3SE H -0.7393 -0.0561 0.5063 0.022 Uiso 0.40 1 calc PR C 2
C3SF C -0.6599(12) 0.0167(10) 0.5635(8) 0.052(4) Uiso 0.60 1 d P D 3
H3SF H -0.7272 -0.0123 0.5209 0.062 Uiso 0.60 1 calc PR D 3
C3SD C 0.8440(10) 0.3499(10) 0.4500(7) 0.036(3) Uiso 0.50 1 d P E 3
H3SD H 0.7775 0.2857 0.4466 0.043 Uiso 0.50 1 calc PR E 3
N3 N 0.3416(4) 0.5692(3) 0.3737(2) 0.0266(10) Uani 1 1 d . . .
O4 O -0.1956(3) -0.0933(3) -0.01066(18) 0.0236(8) Uani 1 1 d . . .
O4A O -0.0896(3) -0.0879(3) -0.13162(17) 0.0249(8) Uani 1 1 d . . .
C4 C 0.3438(4) 0.5614(4) 0.3015(3) 0.0210(11) Uani 1 1 d . . .
N4 N 0.2557(4) 0.5995(4) 0.3839(2) 0.0390(12) Uani 1 1 d . . .
H4A H 0.2354 0.6106 0.4271 0.047 Uiso 1 1 calc R . .
O5 O -0.5792(3) -0.0051(3) 0.12923(19) 0.0301(9) Uani 1 1 d . . .
O5A O -0.0783(3) 0.0571(3) -0.42677(19) 0.0381(10) Uani 1 1 d . . .
C5 C 0.2585(4) 0.5856(4) 0.2654(3) 0.0242(12) Uani 1 1 d . . .
C6 C 0.2050(5) 0.6109(4) 0.3202(3) 0.0359(14) Uani 1 1 d . . .
C7 C 0.2273(5) 0.5759(4) 0.1824(3) 0.0264(12) Uani 1 1 d . . .
H7A H 0.2912 0.6365 0.1743 0.040 Uiso 1 1 calc R . .
H7B H 0.1546 0.5841 0.1706 0.040 Uiso 1 1 calc R . .
C8 C 0.0725(5) 0.3299(4) 0.1841(3) 0.0301(13) Uani 1 1 d . . .
H8A H 0.0290 0.2498 0.1664 0.045 Uiso 1 1 calc R . .
H8B H 0.0168 0.3611 0.1857 0.045 Uiso 1 1 calc R . .
H8C H 0.1259 0.3571 0.2358 0.045 Uiso 1 1 calc R . .
C9 C 0.3341(5) 0.5295(4) 0.0334(3) 0.0358(14) Uani 1 1 d . . .
H9A H 0.4018 0.5154 0.0287 0.054 Uiso 1 1 calc R . .
H9B H 0.3618 0.6050 0.0677 0.054 Uiso 1 1 calc R . .
H9C H 0.2894 0.5191 -0.0175 0.054 Uiso 1 1 calc R . .
C10 C 0.4284(4) 0.5303(4) 0.2675(3) 0.0312(13) Uani 1 1 d . . .
H10A H 0.4961 0.5471 0.3089 0.047 Uiso 1 1 calc R . .
H10B H 0.4554 0.5717 0.2335 0.047 Uiso 1 1 calc R . .
H10C H 0.3894 0.4516 0.2377 0.047 Uiso 1 1 calc R . .
C11 C 0.1107(6) 0.6470(6) 0.3189(3) 0.067(2) Uani 1 1 d . . .
H11A H 0.0624 0.6184 0.3515 0.100 Uiso 1 1 calc R . .
H11B H 0.0610 0.6191 0.2659 0.100 Uiso 1 1 calc R . .
H11C H 0.1467 0.7273 0.3384 0.100 Uiso 1 1 calc R . .
C12 C -0.5422(4) 0.2450(4) 0.3210(3) 0.0203(11) Uani 1 1 d . . .
C12A C 0.2100(4) 0.2925(4) -0.4618(3) 0.0238(12) Uani 1 1 d . . .
C13 C -0.4805(4) 0.1853(4) 0.3283(3) 0.0237(12) Uani 1 1 d . . .
H13B H -0.4303 0.2017 0.3771 0.028 Uiso 1 1 calc R . .
C13A C 0.2252(5) 0.2257(4) -0.4226(3) 0.0330(13) Uani 1 1 d . . .
H14A H 0.3021 0.2339 -0.4041 0.040 Uiso 1 1 calc R . .
C14 C -0.4917(4) 0.1018(4) 0.2647(3) 0.0267(12) Uani 1 1 d . . .
H14B H -0.4496 0.0608 0.2698 0.032 Uiso 1 1 calc R . .
C14A C 0.1314(5) 0.1479(5) -0.4101(3) 0.0382(14) Uani 1 1 d . . .
H14C H 0.1430 0.1024 -0.3835 0.046 Uiso 1 1 calc R . .
C15 C -0.5644(4) 0.0789(4) 0.1943(3) 0.0240(12) Uani 1 1 d . . .
C15A C 0.0204(5) 0.1369(4) -0.4365(3) 0.0309(13) Uani 1 1 d . . .
C16 C -0.6278(4) 0.1376(4) 0.1862(3) 0.0287(12) Uani 1 1 d . . .
H16B H -0.6780 0.1213 0.1374 0.034 Uiso 1 1 calc R . .
C16A C 0.0020(5) 0.2007(4) -0.4759(3) 0.0360(14) Uani 1 1 d . . .
H16A H -0.0752 0.1921 -0.4939 0.043 Uiso 1 1 calc R . .
C17 C -0.6166(4) 0.2199(4) 0.2501(3) 0.0255(12) Uani 1 1 d . . .
H17B H -0.6602 0.2596 0.2453 0.031 Uiso 1 1 calc R . .
C17A C 0.0969(5) 0.2779(4) -0.4893(3) 0.0361(14) Uani 1 1 d . . .
H17A H 0.0842 0.3213 -0.5175 0.043 Uiso 1 1 calc R . .
C18 C -0.2919(4) 0.0006(4) 0.0505(3) 0.0237(12) Uani 1 1 d . . .
C18A C -0.0597(4) 0.0200(4) -0.2120(3) 0.0249(12) Uani 1 1 d . . .
C19 C -0.2861(4) 0.0976(4) 0.0979(3) 0.0207(11) Uani 1 1 d . . .
H19B H -0.2161 0.1643 0.1117 0.025 Uiso 1 1 calc R . .
C19A C -0.1123(4) -0.0713(4) -0.2796(3) 0.0289(12) Uani 1 1 d . . .
H19A H -0.1455 -0.1429 -0.2768 0.035 Uiso 1 1 calc R . .
C20 C -0.3794(4) 0.0985(4) 0.1250(3) 0.0243(12) Uani 1 1 d . . .
H20B H -0.3739 0.1652 0.1571 0.029 Uiso 1 1 calc R . .
C20A C -0.1165(4) -0.0580(4) -0.3508(3) 0.0303(13) Uani 1 1 d . . .
H20A H -0.1519 -0.1202 -0.3969 0.036 Uiso 1 1 calc R . .
C21 C -0.4814(4) 0.0015(4) 0.1053(3) 0.0240(12) Uani 1 1 d . . .
C21A C -0.0684(5) 0.0466(4) -0.3538(3) 0.0303(13) Uani 1 1 d . . .
C22 C -0.4911(4) -0.0962(4) 0.0565(3) 0.0247(12) Uani 1 1 d . . .
H22B H -0.5619 -0.1623 0.0422 0.030 Uiso 1 1 calc R . .
C22A C -0.0179(4) 0.1383(4) -0.2877(3) 0.0304(13) Uani 1 1 d . . .
H22A H 0.0133 0.2098 -0.2907 0.037 Uiso 1 1 calc R . .
C23 C -0.3972(4) -0.0964(4) 0.0293(3) 0.0257(12) Uani 1 1 d . . .
H23B H -0.4039 -0.1628 -0.0042 0.031 Uiso 1 1 calc R . .
C23A C -0.0139(4) 0.1239(4) -0.2176(3) 0.0288(12) Uani 1 1 d . . .
H23A H 0.0211 0.1864 -0.1718 0.035 Uiso 1 1 calc R . .
C24 C -0.5248(4) 0.3383(4) 0.3891(3) 0.0222(11) Uani 1 1 d . . .
C24A C 0.3132(4) 0.3748(4) -0.4771(3) 0.0235(12) Uani 1 1 d . . .
C25A C -0.0474(4) 0.0080(4) -0.1344(3) 0.0228(11) Uani 1 1 d . . .
C25 C -0.1875(4) -0.0006(4) 0.0260(3) 0.0221(11) Uani 1 1 d . . .
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'
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
O3 Cu1 O4 167.05(13) . 2
O3 Cu1 O3A 90.55(13) . .
O4 Cu1 O3A 88.08(13) 2 .
O3 Cu1 O4A 87.81(13) . 2
O4 Cu1 O4A 90.69(13) 2 2
O3A Cu1 O4A 167.25(13) . 2
O3 Cu1 N1 98.77(14) . .
O4 Cu1 N1 94.17(14) 2 .
O3A Cu1 N1 94.27(14) . .
O4A Cu1 N1 98.47(14) 2 .
O3 Cu1 Cu1 82.30(10) . 2
O4 Cu1 Cu1 84.77(9) 2 2
O3A Cu1 Cu1 80.81(10) . 2
O4A Cu1 Cu1 86.44(9) 2 2
N1 Cu1 Cu1 174.99(11) . 2
C24 O1 Cu2 121.7(3) . .
C1 N1 N2 105.5(4) . .
C1 N1 Cu1 132.4(3) . .
N2 N1 Cu1 121.7(3) . .
N1 C1 C2 110.0(4) . .
N1 C1 C8 119.8(4) . .
C2 C1 C8 130.2(4) . .
C3SA N1SA C2SA 121.0(5) . .
C3SA N1SA C1SA 121.3(6) . .
C2SA N1SA C1SA 117.4(5) . .
N1SA C1SA H1SG 109.5 . .
N1SA C1SA H1SH 109.5 . .
H1SG C1SA H1SH 109.5 . .
N1SA C1SA H1SI 109.5 . .
H1SG C1SA H1SI 109.5 . .
H1SH C1SA H1SI 109.5 . .
C3SB N1SB C1SB 122.7(5) . .
C3SB N1SB C2SB 119.8(5) . .
C1SB N1SB C2SB 117.0(4) . .
N1SB C1SB H1SD 109.5 . .
N1SB C1SB H1SE 109.5 . .
H1SD C1SB H1SE 109.5 . .
N1SB C1SB H1SF 109.5 . .
H1SD C1SB H1SF 109.5 . .
H1SE C1SB H1SF 109.5 . .
C3S N1S C1S 122.2(6) . .
C3S N1S C2S 121.7(7) . .
C1S N1S C2S 116.0(6) . .
C3SC N1SC C1SC 120.5(12) . .
C3SC N1SC C2SC 116.4(11) . .
C1SC N1SC C2SC 122.4(12) . .
N1SC C1SC H1SL 109.5 . .
N1SC C1SC H1SK 109.5 . .
H1SL C1SC H1SK 109.5 . .
N1SC C1SC H1SJ 109.5 . .
H1SL C1SC H1SJ 109.5 . .
H1SK C1SC H1SJ 109.5 . .
C3SE N1SE C1SE 131.5(17) . .
C3SE N1SE C2SE 115.4(15) . .
C1SE N1SE C2SE 113.1(16) . .
N1SE C1SE H1SP 109.5 . .
N1SE C1SE H1SQ 109.5 . .
H1SP C1SE H1SQ 109.5 . .
N1SE C1SE H1SR 109.5 . .
H1SP C1SE H1SR 109.5 . .
H1SQ C1SE H1SR 109.5 . .
C3SF N1SF C1SF 121.3(9) . .
C3SF N1SF C2SF 118.8(9) . .
C1SF N1SF C2SF 119.5(9) . .
C3SD N1SD C2SD 121.7(10) . .
C3SD N1SD C1SD 121.2(10) . .
C2SD N1SD C1SD 116.7(10) . .
C24A O1A Cu2 129.6(3) . 1_654
O1 Cu2 O2A 88.98(14) . 2_565
O1 Cu2 O2 166.81(13) . 2_466
O2A Cu2 O2 88.23(14) 2_565 2_466
O1 Cu2 O1A 88.96(14) . 1_456
O2A Cu2 O1A 167.27(14) 2_565 1_456
O2 Cu2 O1A 90.94(14) 2_466 1_456
O1 Cu2 N3 97.19(14) . 2_566
O2A Cu2 N3 99.87(15) 2_565 2_566
O2 Cu2 N3 95.99(14) 2_466 2_566
O1A Cu2 N3 92.85(15) 1_456 2_566
O1 Cu2 Cu2 85.80(10) . 2_466
O2A Cu2 Cu2 89.12(10) 2_565 2_466
O2 Cu2 Cu2 81.26(10) 2_466 2_466
O1A Cu2 Cu2 78.21(10) 1_456 2_466
N3 Cu2 Cu2 170.55(12) 2_566 2_466
C3 N2 N1 111.9(4) . .
C3 N2 H2A 124.0 . .
N1 N2 H2A 124.0 . .
C3 C2 C1 105.9(4) . .
C3 C2 C7 127.8(4) . .
C1 C2 C7 126.2(4) . .
N1SA C2SA H2SD 109.5 . .
N1SA C2SA H2SE 109.5 . .
H2SD C2SA H2SE 109.5 . .
N1SA C2SA H2SF 109.5 . .
H2SD C2SA H2SF 109.5 . .
H2SE C2SA H2SF 109.5 . .
N1SB C2SB H2SG 109.5 . .
N1SB C2SB H2SH 109.5 . .
H2SG C2SB H2SH 109.5 . .
N1SB C2SB H2SI 109.5 . .
H2SG C2SB H2SI 109.5 . .
H2SH C2SB H2SI 109.5 . .
N1SC C2SC H2SL 109.5 . .
N1SC C2SC H2SK 109.5 . .
H2SL C2SC H2SK 109.5 . .
N1SC C2SC H2SJ 109.5 . .
H2SL C2SC H2SJ 109.5 . .
H2SK C2SC H2SJ 109.5 . .
N1SE C2SE H2SP 109.5 . .
N1SE C2SE H2SQ 109.5 . .
H2SP C2SE H2SQ 109.5 . .
N1SE C2SE H2SR 109.5 . .
H2SP C2SE H2SR 109.5 . .
H2SQ C2SE H2SR 109.5 . .
C24A O2A Cu2 117.1(3) . 2_565
C24 O2 Cu2 126.2(3) . 2_466
C25 O3 Cu1 125.0(3) . .
C25A O3A Cu1 126.8(3) . .
N2 C3 C2 106.6(4) . .
N2 C3 C9 121.4(4) . .
C2 C3 C9 132.0(4) . .
O1SA C3SA N1SA 126.9(6) . .
O1SA C3SA H3SA 116.6 . .
N1SA C3SA H3SA 116.6 . .
O1SB C3SB N1SB 123.8(5) . .
O1SB C3SB H3SB 118.1 . .
N1SB C3SB H3SB 118.1 . .
O1S C3S N1S 125.5(6) . .
O1S C3S H3S 117.2 . .
N1S C3S H3S 117.2 . .
O1SC C3SC N1SC 127.5(13) . .
O1SC C3SC H3SC 116.3 . .
N1SC C3SC H3SC 116.3 . .
O1SE C3SE N1SE 156.6(16) . .
O1SE C3SE H3SE 101.7 . .
N1SE C3SE H3SE 101.7 . .
O1SF C3SF N1SF 115.9(14) . .
O1SF C3SF H3SF 122.1 . .
N1SF C3SF H3SF 122.1 . .
O1SD C3SD N1SD 127.4(12) . .
O1SD C3SD H3SD 116.3 . .
N1SD C3SD H3SD 116.3 . .
C4 N3 N4 104.6(4) . .
C4 N3 Cu2 130.2(3) . 2_566
N4 N3 Cu2 124.7(3) . 2_566
C25 O4 Cu1 121.7(3) . 2
C25A O4A Cu1 120.0(3) . 2
N3 C4 C5 111.1(4) . .
N3 C4 C10 121.5(4) . .
C5 C4 C10 127.5(4) . .
C6 N4 N3 112.3(4) . .
C6 N4 H4A 123.8 . .
N3 N4 H4A 123.8 . .
C21 O5 C15 118.0(4) . .
C15A O5A C21A 116.9(4) . .
C6 C5 C4 105.4(4) . .
C6 C5 C7 127.9(4) . .
C4 C5 C7 126.5(4) . .
N4 C6 C5 106.7(4) . .
N4 C6 C11 121.6(5) . .
C5 C6 C11 131.7(5) . .
C5 C7 C2 113.3(4) . .
C5 C7 H7A 108.9 . .
C2 C7 H7A 108.9 . .
C5 C7 H7B 108.9 . .
C2 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C4 C10 H10A 109.5 . .
C4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C17 C12 C13 119.7(4) . .
C17 C12 C24 120.5(4) . .
C13 C12 C24 119.8(4) . .
C17A C12A C13A 118.3(5) . .
C17A C12A C24A 121.0(4) . .
C13A C12A C24A 120.6(5) . .
C12 C13 C14 120.4(5) . .
C12 C13 H13B 119.8 . .
C14 C13 H13B 119.8 . .
C14A C13A C12A 121.3(5) . .
C14A C13A H14A 119.3 . .
C12A C13A H14A 119.3 . .
C15 C14 C13 119.3(5) . .
C15 C14 H14B 120.3 . .
C13 C14 H14B 120.3 . .
C13A C14A C15A 119.1(5) . .
C13A C14A H14C 120.4 . .
C15A C14A H14C 120.4 . .
C14 C15 O5 121.1(4) . .
C14 C15 C16 121.0(5) . .
O5 C15 C16 117.8(4) . .
C16A C15A C14A 121.1(5) . .
C16A C15A O5A 117.6(5) . .
C14A C15A O5A 121.2(5) . .
C17 C16 C15 119.0(5) . .
C17 C16 H16B 120.5 . .
C15 C16 H16B 120.5 . .
C15A C16A C17A 119.5(5) . .
C15A C16A H16A 120.3 . .
C17A C16A H16A 120.3 . .
C16 C17 C12 120.6(5) . .
C16 C17 H17B 119.7 . .
C12 C17 H17B 119.7 . .
C12A C17A C16A 120.6(5) . .
C12A C17A H17A 119.7 . .
C16A C17A H17A 119.7 . .
C19 C18 C23 118.3(4) . .
C19 C18 C25 120.8(4) . .
C23 C18 C25 120.8(4) . .
C23A C18A C19A 118.8(5) . .
C23A C18A C25A 119.8(4) . .
C19A C18A C25A 121.4(4) . .
C20 C19 C18 121.3(4) . .
C20 C19 H19B 119.3 . .
C18 C19 H19B 119.3 . .
C20A C19A C18A 120.3(5) . .
C20A C19A H19A 119.8 . .
C18A C19A H19A 119.8 . .
C19 C20 C21 119.6(5) . .
C19 C20 H20B 120.2 . .
C21 C20 H20B 120.2 . .
C21A C20A C19A 119.1(5) . .
C21A C20A H20A 120.4 . .
C19A C20A H20A 120.4 . .
O5 C21 C20 123.6(4) . .
O5 C21 C22 116.0(4) . .
C20 C21 C22 120.4(4) . .
C20A C21A C22A 121.6(5) . .
C20A C21A O5A 117.6(5) . .
C22A C21A O5A 120.7(4) . .
C23 C22 C21 119.6(4) . .
C23 C22 H22B 120.2 . .
C21 C22 H22B 120.2 . .
C23A C22A C21A 118.6(5) . .
C23A C22A H22A 120.7 . .
C21A C22A H22A 120.7 . .
C22 C23 C18 120.7(4) . .
C22 C23 H23B 119.7 . .
C18 C23 H23B 119.7 . .
C22A C23A C18A 121.6(5) . .
C22A C23A H23A 119.2 . .
C18A C23A H23A 119.2 . .
O1 C24 O2 125.0(4) . .
O1 C24 C12 118.4(4) . .
O2 C24 C12 116.6(4) . .
O2A C24A O1A 125.9(5) . .
O2A C24A C12A 118.4(4) . .
O1A C24A C12A 115.7(4) . .
O4A C25A O3A 125.7(4) . .
O4A C25A C18A 118.0(4) . .
O3A C25A C18A 116.3(4) . .
O3 C25 O4 125.7(4) . .
O3 C25 C18 117.0(4) . .
O4 C25 C18 117.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.969(3) .
Cu1 O4 1.970(3) 2
Cu1 O3A 1.972(3) .
Cu1 O4A 1.977(3) 2
Cu1 N1 2.157(4) .
Cu1 Cu1 2.6932(11) 2
O1 C24 1.256(5) .
O1 Cu2 1.960(3) .
N1 C1 1.337(6) .
N1 N2 1.358(5) .
C1 C2 1.402(6) .
C1 C8 1.498(6) .
O1SA C3SA 1.236(6) .
N1SA C3SA 1.305(7) .
N1SA C2SA 1.442(8) .
N1SA C1SA 1.460(7) .
C1SA H1SG 0.9800 .
C1SA H1SH 0.9800 .
C1SA H1SI 0.9800 .
O1SB C3SB 1.237(6) .
N1SB C3SB 1.343(7) .
N1SB C1SB 1.444(7) .
N1SB C2SB 1.461(6) .
C1SB H1SD 0.9800 .
C1SB H1SE 0.9800 .
C1SB H1SF 0.9800 .
O1S C3S 1.234(7) .
N1S C3S 1.310(8) .
N1S C1S 1.436(8) .
N1S C2S 1.437(10) .
C1S H1SC 0.9800 .
C1S H1SB 0.9800 .
C1S H1SA 0.9800 .
O1SC C3SC 1.209(13) .
N1SC C3SC 1.345(16) .
N1SC C1SC 1.390(19) .
N1SC C2SC 1.425(16) .
C1SC H1SL 0.9800 .
C1SC H1SK 0.9800 .
C1SC H1SJ 0.9800 .
O1SE C3SE 1.253(16) .
N1SE C3SE 1.29(2) .
N1SE C1SE 1.45(2) .
N1SE C2SE 1.53(2) .
C1SE H1SP 0.9800 .
C1SE H1SQ 0.9800 .
C1SE H1SR 0.9800 .
O1SF C3SF 1.056(14) .
N1SF C3SF 1.328(14) .
N1SF C1SF 1.418(11) .
N1SF C2SF 1.490(14) .
C1SF H1SU 0.9800 .
C1SF H1ST 0.9800 .
C1SF H1SS 0.9800 .
O1SD C3SD 1.131(12) .
N1SD C3SD 1.366(15) .
N1SD C2SD 1.455(15) .
N1SD C1SD 1.457(14) .
C1SD H1SO 0.9800 .
C1SD H1SN 0.9800 .
C1SD H1SM 0.9800 .
O1A C24A 1.263(6) .
O1A Cu2 1.981(3) 1_654
Cu2 O2A 1.971(3) 2_565
Cu2 O2 1.971(3) 2_466
Cu2 O1A 1.981(3) 1_456
Cu2 N3 2.142(4) 2_566
Cu2 Cu2 2.6821(11) 2_466
N2 C3 1.344(6) .
N2 H2A 0.8800 .
C2 C3 1.375(6) .
C2 C7 1.517(6) .
C2SA H2SD 0.9800 .
C2SA H2SE 0.9800 .
C2SA H2SF 0.9800 .
C2SB H2SG 0.9800 .
C2SB H2SH 0.9800 .
C2SB H2SI 0.9800 .
C2S H2SC 0.9800 .
C2S H2SB 0.9800 .
C2S H2SA 0.9800 .
C2SC H2SL 0.9800 .
C2SC H2SK 0.9800 .
C2SC H2SJ 0.9800 .
C2SE H2SP 0.9800 .
C2SE H2SQ 0.9800 .
C2SE H2SR 0.9800 .
C2SF H2SU 0.9800 .
C2SF H2ST 0.9800 .
C2SF H2SS 0.9800 .
C2SD H2SO 0.9800 .
C2SD H2SN 0.9800 .
C2SD H2SM 0.9800 .
O2A C24A 1.260(6) .
O2A Cu2 1.971(3) 2_565
O2 C24 1.271(5) .
O2 Cu2 1.971(3) 2_466
O3 C25 1.260(5) .
O3A C25A 1.271(5) .
C3 C9 1.502(6) .
C3SA H3SA 0.9500 .
C3SB H3SB 0.9500 .
C3S H3S 0.9500 .
C3SC H3SC 0.9500 .
C3SE H3SE 0.9500 .
C3SF H3SF 0.9500 .
C3SD H3SD 0.9500 .
N3 C4 1.331(6) .
N3 N4 1.357(5) .
N3 Cu2 2.142(4) 2_566
O4 C25 1.269(5) .
O4 Cu1 1.970(3) 2
O4A C25A 1.264(5) .
O4A Cu1 1.977(3) 2
C4 C5 1.407(6) .
C4 C10 1.492(6) .
N4 C6 1.350(6) .
N4 H4A 0.8800 .
O5 C21 1.374(5) .
O5 C15 1.394(5) .
O5A C15A 1.399(6) .
O5A C21A 1.401(6) .
C5 C6 1.365(7) .
C5 C7 1.500(6) .
C6 C11 1.493(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C17 1.385(6) .
C12 C13 1.387(6) .
C12 C24 1.495(6) .
C12A C17A 1.385(7) .
C12A C13A 1.390(7) .
C12A C24A 1.503(7) .
C13 C14 1.388(6) .
C13 H13B 0.9500 .
C13A C14A 1.374(7) .
C13A H14A 0.9500 .
C14 C15 1.376(7) .
C14 H14B 0.9500 .
C14A C15A 1.374(7) .
C14A H14C 0.9500 .
C15 C16 1.396(7) .
C15A C16A 1.369(7) .
C16 C17 1.381(7) .
C16 H16B 0.9500 .
C16A C17A 1.386(7) .
C16A H16A 0.9500 .
C17 H17B 0.9500 .
C17A H17A 0.9500 .
C18 C19 1.396(6) .
C18 C23 1.403(6) .
C18 C25 1.489(6) .
C18A C23A 1.389(6) .
C18A C19A 1.394(7) .
C18A C25A 1.495(7) .
C19 C20 1.375(6) .
C19 H19B 0.9500 .
C19A C20A 1.387(6) .
C19A H19A 0.9500 .
C20 C21 1.384(6) .
C20 H20B 0.9500 .
C20A C21A 1.381(7) .
C20A H20A 0.9500 .
C21 C22 1.395(6) .
C21A C22A 1.381(7) .
C22 C23 1.380(6) .
C22 H22B 0.9500 .
C22A C23A 1.374(7) .
C22A H22A 0.9500 .
C23 H23B 0.9500 .
C23A H23A 0.9500 .
