#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:27:48 +0300 (Sat, 06 May 2017) $
#$Revision: 196258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/98/7119868.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_7119868
loop_
_publ_author_name
'Zhang, Guiyang'
'Fei, Honghan'
_publ_section_title
;
 Missing metal-linker connectivities in a 3-D robust sulfonate-based
 metal-organic framework for enhanced proton conductivity.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4156
_journal_page_last               4159
_journal_paper_doi               10.1039/c7cc01461a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C56 H48 Cu2 N8 O13 S4'
_chemical_formula_sum            'C56 H50 Cu2 N8 O13 S4'
_chemical_formula_weight         1298.36
_chemical_name_common            TMOF-2
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-02-23 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6139(12)
_cell_length_b                   15.7965(13)
_cell_length_c                   29.712(2)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.92
_cell_volume                     7328.3(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            137753
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.890
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 4529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.065(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16902
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0623
_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)+(0.1019P)²+5.9453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1904
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                12019
_reflns_number_total             16902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc01461a2.cif
_cod_data_source_block           160520a
_cod_depositor_comments          'Adding full bibliography for 7119868.cif.'
_cod_database_code               7119868
_shelxl_version_number           2014-1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C46(H46A,H46B), C49(H49A,H49B), C54(H54A,H54B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C22(H22), C21(H21), C24(H24), C27(H27), C29(H29), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40),
  C43(H43), C44(H44), C47(H47), C48(H48), C51(H51), C52(H52), C55(H55), C56(H56)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Cu1 Cu 1.07756(4) 0.19302(4) 0.61629(3) 0.02730(19) Uani 1 1 d . U
O1 O 1.0714(3) 0.1907(3) 0.53694(15) 0.0425(11) Uani 1 1 d . U
N1 N 0.9827(3) 0.2797(3) 0.6170(2) 0.0302(11) Uani 1 1 d . U
C1 C 0.9148(4) 0.2742(5) 0.5899(2) 0.0395(15) Uani 1 1 d . U
H1 H 0.9115 0.2286 0.5702 0.047 Uiso 1 1 calc R .
S1 S 0.7307(2) 0.7239(2) 0.23716(9) 0.0830(8) Uani 1 1 d . U
O2 O 1.1634(4) 0.2049(5) 0.4722(2) 0.078(2) Uani 1 1 d . U
N2 N 0.6654(3) 0.5985(3) 0.6158(2) 0.0323(12) Uani 1 1 d . U
Cu2 Cu 0.57810(4) 0.69281(4) 0.61593(3) 0.02764(19) Uani 1 1 d . U
C2 C 0.8501(4) 0.3321(4) 0.5897(3) 0.0412(17) Uani 1 1 d . U
H2 H 0.8034 0.3248 0.5706 0.049 Uiso 1 1 calc R .
S003 S 0.90257(10) 0.28264(11) 0.24549(5) 0.0372(4) Uani 1 1 d . U
O3 O 1.0668(5) 0.3151(4) 0.49224(19) 0.0718(18) Uani 1 1 d . U
N3 N 0.9887(3) 0.0996(3) 0.6178(2) 0.0270(11) Uani 1 1 d . U
C3 C 0.8540(4) 0.4023(4) 0.6181(3) 0.0324(14) Uani 1 1 d . U
S004 S 1.08250(11) 0.22608(11) 0.49190(5) 0.0375(4) Uani 1 1 d . U
O4 O 0.8851(4) 0.1925(3) 0.25177(18) 0.0652(15) Uani 1 1 d . U
N4 N 0.6728(3) -0.2193(3) 0.61730(19) 0.0268(10) Uani 1 1 d . U
C4 C 0.9853(5) 0.3460(5) 0.6441(3) 0.0458(19) Uani 1 1 d . U
H4 H 1.0316 0.3507 0.6637 0.055 Uiso 1 1 calc R .
S005 S 0.56975(15) 0.72174(18) 0.48970(7) 0.0638(6) Uani 1 1 d . U
O5 O 0.9219(3) 0.3032(3) 0.19946(13) 0.0395(11) Uani 1 1 d . U
N5 N 0.4851(3) 0.6042(3) 0.6172(2) 0.0319(11) Uani 1 1 d . U
C5 C 0.9227(5) 0.4093(5) 0.6452(3) 0.0486(19) Uani 1 1 d . U
H5 H 0.9285 0.4556 0.6643 0.058 Uiso 1 1 calc R .
N8 N 0.1709(3) 1.1037(3) 0.6157(2) 0.0289(11) Uani 1 1 d . U
O8 O 0.8032(5) 0.7653(6) 0.2565(3) 0.107(3) Uani 1 1 d . U
C8 C 0.7760(6) 0.5219(6) 0.6530(3) 0.063(3) Uani 1 1 d . U
H8 H 0.8077 0.5141 0.6792 0.076 Uiso 1 1 calc R .
C7 C 0.7318(5) 0.4799(5) 0.5812(3) 0.053(2) Uani 1 1 d . U
H7 H 0.7337 0.4430 0.5568 0.063 Uiso 1 1 calc R .
N7 N 0.4886(3) 0.7854(3) 0.6162(2) 0.0292(11) Uani 1 1 d . U
O7 O 0.7335(6) 0.6343(6) 0.2467(2) 0.103(3) Uani 1 1 d . U
C6 C 0.7883(4) 0.4677(4) 0.6175(2) 0.0322(13) Uani 1 1 d . U
N6 N 0.1681(3) 0.2845(3) 0.61693(19) 0.0276(10) Uani 1 1 d . U
O6 O 0.8361(4) 0.3341(4) 0.2645(2) 0.0694(17) Uani 1 1 d . U
C9 C 0.6744(5) 0.5448(5) 0.5809(3) 0.051(2) Uani 1 1 d . U
H9 H 0.6400 0.5523 0.5557 0.062 Uiso 1 1 calc R .
O9 O 0.7151(6) 0.7472(5) 0.1909(2) 0.108(3) Uani 1 1 d . U
C10 C 0.7182(5) 0.5874(5) 0.6510(3) 0.052(2) Uani 1 1 d . U
H10 H 0.7155 0.6254 0.6749 0.062 Uiso 1 1 calc R .
O10 O 0.4866(5) 0.6975(7) 0.4736(3) 0.115(3) Uani 1 1 d . U
C11 C 0.9835(5) 0.0436(4) 0.5844(3) 0.0477(19) Uani 1 1 d . U
H11 H 1.0228 0.0475 0.5610 0.057 Uiso 1 1 calc R .
O11 O 0.5832(7) 0.8123(5) 0.4855(3) 0.112(3) Uani 1 1 d . U
C12 C 0.9340(5) 0.0917(5) 0.6509(3) 0.051(2) Uani 1 1 d . U
H12 H 0.9373 0.1299 0.6747 0.061 Uiso 1 1 calc R .
O12 O 0.5862(3) 0.6949(4) 0.53538(16) 0.0526(13) Uani 1 1 d . U
C13 C 0.9237(5) -0.0189(5) 0.5829(3) 0.051(2) Uani 1 1 d . U
H13 H 0.9219 -0.0560 0.5586 0.062 Uiso 1 1 calc R .
O13 O 1.0756(4) 0.1989(4) 0.70234(18) 0.0612(15) Uani 1 1 d . U
C16 C 0.7978(4) -0.0954(4) 0.6176(2) 0.0323(14) Uani 1 1 d . U
C15 C 0.8649(4) -0.0269(4) 0.6182(2) 0.0326(14) Uani 1 1 d . U
C14 C 0.8703(5) 0.0284(5) 0.6526(3) 0.058(2) Uani 1 1 d . U
H14 H 0.8330 0.0249 0.6769 0.069 Uiso 1 1 calc R .
C17 C 0.8039(5) -0.1647(4) 0.5888(3) 0.0467(18) Uani 1 1 d . U
H17 H 0.8498 -0.1699 0.5691 0.056 Uiso 1 1 calc R .
C18 C 0.7285(5) -0.0900(4) 0.6455(2) 0.0410(17) Uani 1 1 d . U
H18 H 0.7221 -0.0440 0.6646 0.049 Uiso 1 1 calc R .
C19 C 0.6676(4) -0.1542(4) 0.6448(2) 0.0390(16) Uani 1 1 d . U
H19 H 0.6214 -0.1510 0.6646 0.047 Uiso 1 1 calc R .
C20 C 0.7406(4) -0.2251(5) 0.5901(2) 0.0424(17) Uani 1 1 d . U
H20 H 0.7451 -0.2719 0.5713 0.051 Uiso 1 1 calc R .
C23 C 0.4098(4) 0.4924(4) 0.6546(2) 0.0369(15) Uani 1 1 d . U
H23 H 0.4023 0.4605 0.6806 0.044 Uiso 1 1 calc R .
C22 C 0.4328(5) 0.5913(5) 0.5815(3) 0.0487(19) Uani 1 1 d . U
H22 H 0.4388 0.6268 0.5567 0.058 Uiso 1 1 calc R .
C21 C 0.4723(4) 0.5550(4) 0.6533(3) 0.0399(16) Uani 1 1 d . U
H21 H 0.5066 0.5630 0.6785 0.048 Uiso 1 1 calc R .
C26 C 0.2931(4) 0.4124(4) 0.6167(2) 0.0315(13) Uani 1 1 d . U
C25 C 0.3582(4) 0.4774(4) 0.6171(3) 0.0333(14) Uani 1 1 d . U
C24 C 0.3723(5) 0.5299(5) 0.5797(3) 0.054(2) Uani 1 1 d . U
H24 H 0.3400 0.5226 0.5536 0.064 Uiso 1 1 calc R .
C27 C 0.2958(4) 0.3445(4) 0.6466(2) 0.0391(16) Uani 1 1 d . U
H27 H 0.3397 0.3411 0.6677 0.047 Uiso 1 1 calc R .
C29 C 0.2336(4) 0.2821(4) 0.6453(2) 0.0348(14) Uani 1 1 d . U
H29 H 0.2380 0.2367 0.6650 0.042 Uiso 1 1 calc R .
C28 C 0.2242(5) 0.4146(4) 0.5875(2) 0.0404(16) Uani 1 1 d . U
H28 H 0.2180 0.4593 0.5674 0.048 Uiso 1 1 calc R .
C30 C 0.1640(4) 0.3496(4) 0.5883(2) 0.0332(14) Uani 1 1 d . U
H30 H 0.1189 0.3515 0.5680 0.040 Uiso 1 1 calc R .
C31 C 0.4247(4) 0.7853(4) 0.6465(2) 0.0403(16) Uani 1 1 d . U
H31 H 0.4216 0.7411 0.6671 0.048 Uiso 1 1 calc R .
C32 C 0.4910(5) 0.8491(4) 0.5861(3) 0.0427(18) Uani 1 1 d . U
H32 H 0.5337 0.8496 0.5643 0.051 Uiso 1 1 calc R .
C33 C 0.3637(4) 0.8482(4) 0.6482(2) 0.0400(16) Uani 1 1 d . U
H33 H 0.3212 0.8468 0.6701 0.048 Uiso 1 1 calc R .
C34 C 0.4319(5) 0.9131(4) 0.5870(2) 0.0450(18) Uani 1 1 d . U
H34 H 0.4370 0.9573 0.5665 0.054 Uiso 1 1 calc R .
C35 C 0.3658(4) 0.9141(4) 0.6169(2) 0.0315(13) Uani 1 1 d . U
C36 C 0.2993(4) 0.9811(4) 0.6165(2) 0.0302(13) Uani 1 1 d . U
C37 C 0.2441(5) 0.9928(5) 0.6522(3) 0.051(2) Uani 1 1 d . U
H37 H 0.2498 0.9593 0.6777 0.061 Uiso 1 1 calc R .
C38 C 0.2857(4) 1.0329(4) 0.5806(2) 0.0402(16) Uani 1 1 d . U
H38 H 0.3200 1.0273 0.5552 0.048 Uiso 1 1 calc R .
C39 C 0.1818(5) 1.0520(5) 0.6506(3) 0.051(2) Uani 1 1 d . U
H39 H 0.1448 1.0569 0.6750 0.061 Uiso 1 1 calc R .
C40 C 0.2223(4) 1.0933(5) 0.5810(3) 0.0426(17) Uani 1 1 d . U
H40 H 0.2155 1.1279 0.5560 0.051 Uiso 1 1 calc R .
C41 C 1.0018(6) 0.1780(6) 0.4589(3) 0.060(2) Uani 1 1 d . U
H41A H 1.0118 0.1175 0.4577 0.072 Uiso 1 1 calc R .
H41B H 0.9466 0.1872 0.4730 0.072 Uiso 1 1 calc R .
C42 C 0.9995(5) 0.2133(6) 0.4108(3) 0.0558(19) Uani 1 1 d . U
C43 C 0.9587(6) 0.2861(7) 0.4004(3) 0.067(2) Uani 1 1 d . U
H43 H 0.9307 0.3155 0.4232 0.080 Uiso 1 1 calc R .
C44 C 0.9568(6) 0.3193(6) 0.3566(2) 0.062(2) Uani 1 1 d . U
H44 H 0.9278 0.3694 0.3506 0.074 Uiso 1 1 calc R .
C45 C 0.9983(4) 0.2770(5) 0.3225(2) 0.0453(16) Uani 1 1 d . U
C46 C 0.9975(5) 0.3064(5) 0.2757(2) 0.0486(18) Uani 1 1 d . U
H46A H 1.0457 0.2813 0.2601 0.058 Uiso 1 1 calc R .
H46B H 1.0057 0.3673 0.2756 0.058 Uiso 1 1 calc R .
C47 C 1.0415(6) 0.2018(6) 0.3334(3) 0.060(2) Uani 1 1 d . U
H47 H 1.0701 0.1720 0.3110 0.072 Uiso 1 1 calc R .
C48 C 1.0420(6) 0.1713(6) 0.3772(3) 0.060(2) Uani 1 1 d . U
H48 H 1.0716 0.1218 0.3838 0.072 Uiso 1 1 calc R .
C49 C 0.6553(8) 0.6823(10) 0.4561(4) 0.109(4) Uani 1 1 d . U
H49A H 0.7091 0.7035 0.4680 0.131 Uiso 1 1 calc R .
H49B H 0.6564 0.6211 0.4582 0.131 Uiso 1 1 calc R .
C50 C 0.6480(8) 0.7072(9) 0.4082(4) 0.099(3) Uani 1 1 d . U
C51 C 0.5954(11) 0.6635(11) 0.3790(4) 0.126(5) Uani 1 1 d . U
H51 H 0.5586 0.6227 0.3907 0.151 Uiso 1 1 calc R .
C52 C 0.5948(10) 0.6780(10) 0.3317(4) 0.123(5) Uani 1 1 d . U
H52 H 0.5650 0.6421 0.3124 0.148 Uiso 1 1 calc R .
C53 C 0.6399(8) 0.7472(8) 0.3151(4) 0.091(3) Uani 1 1 d . U
C54 C 0.6403(7) 0.7665(8) 0.2657(3) 0.088(3) Uani 1 1 d . U
H54A H 0.6395 0.8274 0.2616 0.106 Uiso 1 1 calc R .
H54B H 0.5885 0.7438 0.2523 0.106 Uiso 1 1 calc R .
C55 C 0.6894(8) 0.7958(8) 0.3445(4) 0.099(3) Uani 1 1 d . U
H55 H 0.7188 0.8422 0.3330 0.119 Uiso 1 1 calc R .
C56 C 0.6975(9) 0.7766(10) 0.3935(4) 0.115(4) Uani 1 1 d . U
H56 H 0.7322 0.8079 0.4128 0.138 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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
O1 Cu1 O13 176.76(17) . .
N1 Cu1 O1 89.5(2) . .
N1 Cu1 N3 89.5(2) . .
N1 Cu1 N8 178.7(2) . 1_645
N1 Cu1 N6 91.6(2) . 1_655
N1 Cu1 O13 87.5(2) . .
N3 Cu1 O1 89.0(2) . .
N3 Cu1 N8 89.17(19) . 1_645
N3 Cu1 O13 89.8(2) . .
N8 Cu1 O1 90.5(2) 1_645 .
N8 Cu1 O13 92.5(2) 1_645 .
N6 Cu1 O1 92.8(2) 1_655 .
N6 Cu1 N3 177.9(2) 1_655 .
N6 Cu1 N8 89.72(19) 1_655 1_645
N6 Cu1 O13 88.4(2) 1_655 .
S004 O1 Cu1 154.7(3) . .
C1 N1 Cu1 122.2(4) . .
C4 N1 Cu1 121.4(4) . .
C4 N1 C1 116.4(5) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.3(6) . .
C2 C1 H1 118.3 . .
O8 S1 O7 110.3(6) . .
O8 S1 O9 113.5(5) . .
O8 S1 C54 105.3(5) . .
O7 S1 O9 116.3(5) . .
O7 S1 C54 107.5(6) . .
O9 S1 C54 102.9(5) . .
C9 N2 Cu2 122.5(5) . .
C10 N2 Cu2 120.5(5) . .
C10 N2 C9 117.0(5) . .
N2 Cu2 N4 90.73(19) . 1_565
N2 Cu2 N7 178.8(2) . .
N2 Cu2 O12 88.4(2) . .
N4 Cu2 O12 88.4(2) 1_565 .
N5 Cu2 N2 88.54(19) . .
N5 Cu2 N4 177.6(3) . 1_565
N5 Cu2 N7 90.23(19) . .
N5 Cu2 O12 93.8(2) . .
N7 Cu2 N4 90.50(19) . 1_565
N7 Cu2 O12 91.8(2) . .
C1 C2 H2 120.1 . .
C1 C2 C3 119.8(6) . .
C3 C2 H2 120.1 . .
O4 S003 C46 107.3(4) . .
O5 S003 O4 112.4(3) . .
O5 S003 C46 105.0(3) . .
O6 S003 O4 111.6(4) . .
O6 S003 O5 113.5(3) . .
O6 S003 C46 106.6(4) . .
C11 N3 Cu1 120.6(5) . .
C12 N3 Cu1 122.1(4) . .
C12 N3 C11 117.2(5) . .
C2 C3 C6 121.7(6) . .
C5 C3 C2 117.6(6) . .
C5 C3 C6 120.7(6) . .
O1 S004 C41 105.0(3) . .
O2 S004 O1 113.0(3) . .
O2 S004 C41 107.5(4) . .
O3 S004 O1 110.5(3) . .
O3 S004 O2 112.6(5) . .
O3 S004 C41 107.7(4) . .
C19 N4 Cu2 120.1(4) . 1_545
C19 N4 C20 118.6(5) . .
C20 N4 Cu2 121.3(4) . 1_545
N1 C4 H4 118.0 . .
N1 C4 C5 123.9(6) . .
C5 C4 H4 118.0 . .
O10 S005 O11 111.4(6) . .
O10 S005 O12 113.3(5) . .
O10 S005 C49 113.6(6) . .
O11 S005 C49 100.8(6) . .
O12 S005 O11 110.1(4) . .
O12 S005 C49 106.9(4) . .
C22 N5 Cu2 121.5(5) . .
C21 N5 Cu2 121.7(5) . .
C21 N5 C22 116.7(5) . .
C3 C5 C4 118.9(6) . .
C3 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C39 N8 Cu1 120.7(5) . 1_465
C40 N8 Cu1 122.1(4) . 1_465
C40 N8 C39 117.2(5) . .
C6 C8 H8 119.1 . .
C6 C8 C10 121.9(7) . .
C10 C8 H8 119.1 . .
C6 C7 H7 119.3 . .
C9 C7 H7 119.3 . .
C9 C7 C6 121.3(7) . .
C31 N7 Cu2 121.0(4) . .
C31 N7 C32 117.8(5) . .
C32 N7 Cu2 121.1(4) . .
C8 C6 C3 122.1(6) . .
C8 C6 C7 114.6(6) . .
C7 C6 C3 123.3(6) . .
C29 N6 Cu1 121.7(4) . 1_455
C29 N6 C30 117.6(5) . .
C30 N6 Cu1 120.8(4) . 1_455
N2 C9 C7 122.7(7) . .
N2 C9 H9 118.7 . .
C7 C9 H9 118.7 . .
N2 C10 C8 122.3(7) . .
N2 C10 H10 118.8 . .
C8 C10 H10 118.8 . .
N3 C11 H11 118.3 . .
N3 C11 C13 123.4(7) . .
C13 C11 H11 118.3 . .
N3 C12 H12 118.2 . .
N3 C12 C14 123.5(6) . .
C14 C12 H12 118.2 . .
S005 O12 Cu2 158.9(3) . .
C11 C13 H13 120.4 . .
C11 C13 C15 119.3(7) . .
C15 C13 H13 120.4 . .
C17 C16 C15 121.6(6) . .
C18 C16 C15 120.0(6) . .
C18 C16 C17 118.4(6) . .
C13 C15 C16 120.8(6) . .
C14 C15 C13 118.0(6) . .
C14 C15 C16 121.2(6) . .
C12 C14 H14 120.7 . .
C15 C14 C12 118.6(7) . .
C15 C14 H14 120.7 . .
C16 C17 H17 120.7 . .
C20 C17 C16 118.6(6) . .
C20 C17 H17 120.7 . .
C16 C18 H18 120.3 . .
C16 C18 C19 119.3(6) . .
C19 C18 H18 120.3 . .
N4 C19 C18 122.3(6) . .
N4 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
N4 C20 C17 122.7(6) . .
N4 C20 H20 118.6 . .
C17 C20 H20 118.6 . .
C21 C23 H23 119.9 . .
C21 C23 C25 120.3(6) . .
C25 C23 H23 119.9 . .
N5 C22 H22 118.0 . .
N5 C22 C24 124.0(6) . .
C24 C22 H22 118.0 . .
N5 C21 C23 122.8(6) . .
N5 C21 H21 118.6 . .
C23 C21 H21 118.6 . .
C27 C26 C25 121.3(6) . .
C28 C26 C25 122.4(6) . .
C28 C26 C27 116.3(6) . .
C23 C25 C26 122.3(6) . .
C23 C25 C24 116.2(6) . .
C24 C25 C26 121.5(6) . .
C22 C24 C25 119.9(7) . .
C22 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C27 H27 119.7 . .
C29 C27 C26 120.5(6) . .
C29 C27 H27 119.7 . .
N6 C29 C27 122.6(6) . .
N6 C29 H29 118.7 . .
C27 C29 H29 118.7 . .
C26 C28 H28 120.2 . .
C26 C28 C30 119.7(6) . .
C30 C28 H28 120.2 . .
N6 C30 C28 123.2(6) . .
N6 C30 H30 118.4 . .
C28 C30 H30 118.4 . .
N7 C31 H31 118.8 . .
N7 C31 C33 122.5(6) . .
C33 C31 H31 118.8 . .
N7 C32 H32 119.3 . .
N7 C32 C34 121.3(6) . .
C34 C32 H32 119.3 . .
C31 C33 H33 120.1 . .
C31 C33 C35 119.9(6) . .
C35 C33 H33 120.1 . .
C32 C34 H34 119.0 . .
C35 C34 C32 122.1(6) . .
C35 C34 H34 119.0 . .
C33 C35 C36 121.4(6) . .
C34 C35 C33 116.4(6) . .
C34 C35 C36 122.2(6) . .
C37 C36 C35 121.9(6) . .
C38 C36 C35 123.0(6) . .
C38 C36 C37 115.1(6) . .
C36 C37 H37 119.4 . .
C39 C37 C36 121.2(7) . .
C39 C37 H37 119.4 . .
C36 C38 H38 119.3 . .
C36 C38 C40 121.4(6) . .
C40 C38 H38 119.3 . .
N8 C39 C37 122.8(7) . .
N8 C39 H39 118.6 . .
C37 C39 H39 118.6 . .
N8 C40 C38 122.3(6) . .
N8 C40 H40 118.9 . .
C38 C40 H40 118.9 . .
S004 C41 H41A 109.2 . .
S004 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C42 C41 S004 112.2(6) . .
C42 C41 H41A 109.2 . .
C42 C41 H41B 109.2 . .
C43 C42 C41 122.2(8) . .
C43 C42 C48 118.3(8) . .
C48 C42 C41 119.5(8) . .
C42 C43 H43 118.7 . .
C42 C43 C44 122.6(8) . .
C44 C43 H43 118.7 . .
C43 C44 H44 120.3 . .
C45 C44 C43 119.5(8) . .
C45 C44 H44 120.3 . .
C44 C45 C46 122.7(7) . .
C44 C45 C47 117.9(7) . .
C47 C45 C46 119.4(7) . .
S003 C46 H46A 108.6 . .
S003 C46 H46B 108.6 . .
C45 C46 S003 114.9(5) . .
C45 C46 H46A 108.6 . .
C45 C46 H46B 108.6 . .
H46A C46 H46B 107.5 . .
C45 C47 H47 119.6 . .
C48 C47 C45 120.8(8) . .
C48 C47 H47 119.6 . .
C42 C48 C47 120.9(9) . .
C42 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
S005 C49 H49A 109.0 . .
S005 C49 H49B 109.0 . .
H49A C49 H49B 107.8 . .
C50 C49 S005 112.8(8) . .
C50 C49 H49A 109.0 . .
C50 C49 H49B 109.0 . .
C51 C50 C49 121.3(14) . .
C51 C50 C56 121.3(12) . .
C56 C50 C49 117.4(14) . .
C50 C51 H51 118.5 . .
C50 C51 C52 123.0(15) . .
C52 C51 H51 118.5 . .
C51 C52 H52 120.9 . .
C53 C52 C51 118.3(15) . .
C53 C52 H52 120.9 . .
C52 C53 C54 120.6(13) . .
C52 C53 C55 119.3(11) . .
C55 C53 C54 119.9(12) . .
S1 C54 H54A 109.0 . .
S1 C54 H54B 109.0 . .
C53 C54 S1 113.1(8) . .
C53 C54 H54A 109.0 . .
C53 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C53 C55 H55 118.5 . .
C53 C55 C56 123.1(13) . .
C56 C55 H55 118.5 . .
C50 C56 C55 114.4(14) . .
C50 C56 H56 122.8 . .
C55 C56 H56 122.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.360(5) .
Cu1 N1 2.017(5) .
Cu1 N3 2.027(5) .
Cu1 N8 2.029(5) 1_645
Cu1 N6 2.022(5) 1_655
Cu1 O13 2.559(5) .
O1 S004 1.461(5) .
N1 C1 1.333(8) .
N1 C4 1.322(9) .
C1 H1 0.9300 .
C1 C2 1.363(9) .
S1 O8 1.429(8) .
S1 O7 1.444(9) .
S1 O9 1.445(8) .
S1 C54 1.779(11) .
O2 S004 1.432(6) .
N2 Cu2 2.019(5) .
N2 C9 1.345(9) .
N2 C10 1.344(10) .
Cu2 N4 2.028(4) 1_565
Cu2 N5 2.018(5) .
Cu2 N7 2.024(5) .
Cu2 O12 2.397(5) .
C2 H2 0.9300 .
C2 C3 1.395(9) .
S003 O4 1.462(5) .
S003 O5 1.438(4) .
S003 O6 1.435(6) .
S003 C46 1.773(7) .
O3 S004 1.427(6) .
N3 C11 1.329(9) .
N3 C12 1.309(9) .
C3 C5 1.346(10) .
C3 C6 1.456(8) .
S004 C41 1.769(8) .
N4 Cu2 2.028(4) 1_545
N4 C19 1.317(8) .
N4 C20 1.334(8) .
C4 H4 0.9300 .
C4 C5 1.399(9) .
S005 O10 1.435(8) .
S005 O11 1.452(8) .
S005 O12 1.445(5) .
S005 C49 1.779(11) .
N5 C22 1.355(9) .
N5 C21 1.338(9) .
C5 H5 0.9300 .
N8 Cu1 2.029(5) 1_465
N8 C39 1.332(9) .
N8 C40 1.315(9) .
C8 H8 0.9300 .
C8 C6 1.373(10) .
C8 C10 1.375(10) .
C7 H7 0.9300 .
C7 C6 1.407(10) .
C7 C9 1.362(9) .
N7 C31 1.341(8) .
N7 C32 1.347(8) .
N6 Cu1 2.022(5) 1_455
N6 C29 1.326(8) .
N6 C30 1.335(8) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C11 C13 1.361(9) .
C12 H12 0.9300 .
C12 C14 1.411(9) .
C13 H13 0.9300 .
C13 C15 1.400(10) .
C16 C15 1.506(8) .
C16 C17 1.393(10) .
C16 C18 1.364(9) .
C15 C14 1.346(10) .
C14 H14 0.9300 .
C17 H17 0.9300 .
C17 C20 1.375(9) .
C18 H18 0.9300 .
C18 C19 1.391(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C23 H23 0.9300 .
C23 C21 1.389(9) .
C23 C25 1.394(9) .
C22 H22 0.9300 .
C22 C24 1.355(9) .
C21 H21 0.9300 .
C26 C25 1.445(8) .
C26 C27 1.393(9) .
C26 C28 1.383(9) .
C25 C24 1.406(10) .
C24 H24 0.9300 .
C27 H27 0.9300 .
C27 C29 1.384(9) .
C29 H29 0.9300 .
C28 H28 0.9300 .
C28 C30 1.392(9) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C31 C33 1.377(9) .
C32 H32 0.9300 .
C32 C34 1.369(9) .
C33 H33 0.9300 .
C33 C35 1.394(9) .
C34 H34 0.9300 .
C34 C35 1.362(9) .
C35 C36 1.483(8) .
C36 C37 1.378(10) .
C36 C38 1.363(9) .
C37 H37 0.9300 .
C37 C39 1.350(10) .
C38 H38 0.9300 .
C38 C40 1.375(9) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.534(11) .
C42 C43 1.351(12) .
C42 C48 1.371(12) .
C43 H43 0.9300 .
C43 C44 1.403(11) .
C44 H44 0.9300 .
C44 C45 1.375(11) .
C45 C46 1.466(10) .
C45 C47 1.404(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47 0.9300 .
C47 C48 1.386(11) .
C48 H48 0.9300 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.482(15) .
C50 C51 1.381(19) .
C50 C56 1.412(19) .
C51 H51 0.9300 .
C51 C52 1.423(17) .
C52 H52 0.9300 .
C52 C53 1.391(17) .
C53 C54 1.498(15) .
C53 C55 1.396(17) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55 0.9300 .
C55 C56 1.493(16) .
C56 H56 0.9300 .
