#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339304.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_4339304
loop_
_publ_author_name
'Lim, Jeong Hak'
'You, Young Sin'
'Yoo, Houng Sik'
'Yoon, Jung Hee'
'Kim, Jae Il'
'Koh, Eui Kwan'
'Hong, Chang Seop'
_publ_section_title
;
 Bimetallic M(V)(2)Cu(II)(3) (M = Mo, W) coordination complexes based on
 octacyanometalates: structures and magnetic variations tuned by chelated
 tetradentate macrocyclic ligands.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10578
_journal_page_last               10586
_journal_paper_doi               10.1021/ic701243w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C76 H122 Cu3 N28 O W2'
_chemical_formula_weight         2002.34
_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                116.0870(10)
_cell_angle_beta                 111.5880(10)
_cell_angle_gamma                92.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   16.2688(3)
_cell_length_b                   18.7141(4)
_cell_length_c                   19.1070(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4717.78(18)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78179
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         23122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0439
_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)+(0.0464P)²+3.7580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                14903
_reflns_number_total             23122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701243w-file004.cif
_cod_data_source_block           wcu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4717.77(17)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4339304
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
W1 W 0.163715(14) 0.526198(13) 0.306775(14) 0.01675(6) Uani 1 1 d .
C1 C 0.2844(4) 0.5242(4) 0.4017(4) 0.0223(12) Uani 1 1 d .
N1 N 0.3484(3) 0.5233(3) 0.4536(3) 0.0295(12) Uani 1 1 d .
C2 C 0.2414(4) 0.5918(3) 0.2728(4) 0.0218(12) Uani 1 1 d .
N2 N 0.2810(3) 0.6232(3) 0.2514(3) 0.0282(11) Uani 1 1 d .
C3 C 0.2131(4) 0.6511(4) 0.4123(4) 0.0286(14) Uani 1 1 d .
N3 N 0.2347(4) 0.7176(4) 0.4680(4) 0.0420(15) Uani 1 1 d .
C4 C 0.0504(4) 0.5825(4) 0.2830(4) 0.0257(13) Uani 1 1 d .
N4 N -0.0090(4) 0.6134(3) 0.2680(3) 0.0331(12) Uani 1 1 d .
C5 C 0.0841(4) 0.4740(3) 0.1697(4) 0.0211(12) Uani 1 1 d .
N5 N 0.0398(3) 0.4478(3) 0.0977(3) 0.0231(10) Uani 1 1 d .
C6 C 0.1274(3) 0.5349(3) 0.4065(3) 0.0165(11) Uani 1 1 d .
N6 N 0.1108(3) 0.5377(3) 0.4611(3) 0.0209(10) Uani 1 1 d .
C7 C 0.0781(4) 0.4113(4) 0.2652(4) 0.0232(13) Uani 1 1 d .
N7 N 0.0300(4) 0.3518(3) 0.2434(3) 0.0318(12) Uani 1 1 d .
C8 C 0.2296(4) 0.4379(4) 0.2430(4) 0.0235(12) Uani 1 1 d .
N8 N 0.2688(3) 0.3945(3) 0.2115(3) 0.0322(12) Uani 1 1 d .
Cu1 Cu 0.0000 0.5000 0.0000 0.0198(2) Uani 1 2 d S
C9 C 0.1523(4) 0.6420(3) 0.0687(4) 0.0263(13) Uani 1 1 d .
H9A H 0.1223 0.6499 0.0193 0.032 Uiso 1 1 calc R
H9B H 0.2173 0.6620 0.0908 0.032 Uiso 1 1 calc R
N9 N 0.1319(3) 0.5531(3) 0.0404(3) 0.0228(11) Uani 1 1 d .
H9 H 0.1660 0.5469 0.0863 0.027 Uiso 1 1 calc R
C10 C 0.1214(4) 0.6921(3) 0.1380(4) 0.0270(13) Uani 1 1 d .
H10A H 0.1443 0.6771 0.1830 0.032 Uiso 1 1 calc R
H10B H 0.1499 0.7494 0.1634 0.032 Uiso 1 1 calc R
N10 N -0.0250(3) 0.6002(3) 0.0865(3) 0.0209(10) Uani 1 1 d .
H10 H -0.0001 0.5983 0.1366 0.025 Uiso 1 1 calc R
C11 C 0.0197(4) 0.6836(3) 0.1101(4) 0.0226(12) Uani 1 1 d .
H11 H -0.0054 0.6905 0.0589 0.027 Uiso 1 1 calc R
C12 C 0.0032(4) 0.7516(4) 0.1820(4) 0.0338(15) Uani 1 1 d .
H12A H -0.0610 0.7470 0.1642 0.051 Uiso 1 1 calc R
H12B H 0.0318 0.8040 0.1938 0.051 Uiso 1 1 calc R
H12C H 0.0286 0.7465 0.2331 0.051 Uiso 1 1 calc R
C13 C 0.2608(4) 0.5249(4) -0.0059(4) 0.0323(15) Uani 1 1 d .
H13A H 0.2706 0.4972 -0.0576 0.039 Uiso 1 1 calc R
H13B H 0.2821 0.5834 0.0181 0.039 Uiso 1 1 calc R
C14 C 0.1589(4) 0.5050(3) -0.0302(4) 0.0224(12) Uani 1 1 d .
H14 H 0.1274 0.5163 -0.0776 0.027 Uiso 1 1 calc R
C15 C -0.1245(4) 0.5862(3) 0.0634(4) 0.0236(13) Uani 1 1 d .
H15 H -0.1325 0.6176 0.1161 0.028 Uiso 1 1 calc R
C16 C -0.1788(4) 0.6118(4) -0.0026(4) 0.0276(13) Uani 1 1 d .
H16A H -0.1690 0.5834 -0.0541 0.033 Uiso 1 1 calc R
H16B H -0.1574 0.6702 0.0212 0.033 Uiso 1 1 calc R
C17 C -0.2808(4) 0.5917(4) -0.0263(4) 0.0338(15) Uani 1 1 d .
H17A H -0.2913 0.6244 0.0241 0.041 Uiso 1 1 calc R
H17B H -0.3139 0.6058 -0.0704 0.041 Uiso 1 1 calc R
C18 C -0.3165(4) 0.5007(4) -0.0594(4) 0.0369(16) Uani 1 1 d .
H18A H -0.3798 0.4905 -0.0696 0.044 Uiso 1 1 calc R
H18B H -0.3129 0.4682 -0.1137 0.044 Uiso 1 1 calc R
Cu2 Cu 0.0000 0.5000 0.5000 0.01620(19) Uani 1 2 d S
C19 C -0.1107(4) 0.5405(3) 0.3735(3) 0.0193(12) Uani 1 1 d .
H19 H -0.0621 0.5475 0.3568 0.023 Uiso 1 1 calc R
N11 N -0.0703(3) 0.5765(3) 0.4694(3) 0.0178(10) Uani 1 1 d .
H11A H -0.1178 0.5758 0.4837 0.021 Uiso 1 1 calc R
C20 C -0.1846(4) 0.5812(4) 0.3407(4) 0.0268(13) Uani 1 1 d .
H20A H -0.2306 0.5787 0.3610 0.032 Uiso 1 1 calc R
H20B H -0.1577 0.6384 0.3637 0.032 Uiso 1 1 calc R
N12 N -0.0724(3) 0.4151(3) 0.3705(3) 0.0188(10) Uani 1 1 d .
H12 H -0.0343 0.4191 0.3467 0.023 Uiso 1 1 calc R
C21 C -0.2290(4) 0.5386(4) 0.2420(4) 0.0292(14) Uani 1 1 d .
H21A H -0.2778 0.5633 0.2226 0.035 Uiso 1 1 calc R
H21B H -0.1843 0.5458 0.2218 0.035 Uiso 1 1 calc R
C22 C -0.2670(4) 0.4478(4) 0.2045(4) 0.0298(14) Uani 1 1 d .
H22A H -0.2932 0.4213 0.1421 0.036 Uiso 1 1 calc R
H22B H -0.3151 0.4407 0.2211 0.036 Uiso 1 1 calc R
C23 C -0.1923(4) 0.4074(4) 0.2366(4) 0.0257(13) Uani 1 1 d .
H23A H -0.2184 0.3499 0.2129 0.031 Uiso 1 1 calc R
H23B H -0.1463 0.4112 0.2167 0.031 Uiso 1 1 calc R
C24 C -0.1487(4) 0.4490(3) 0.3345(4) 0.0200(12) Uani 1 1 d .
H24 H -0.1955 0.4422 0.3533 0.024 Uiso 1 1 calc R
C25 C 0.0140(4) 0.6993(3) 0.6135(4) 0.0229(12) Uani 1 1 d .
H25A H -0.0357 0.6838 0.6244 0.027 Uiso 1 1 calc R
H25B H 0.0283 0.7585 0.6393 0.027 Uiso 1 1 calc R
C26 C -0.0194(4) 0.6629(3) 0.5166(3) 0.0210(12) Uani 1 1 d .
H26A H -0.0585 0.6947 0.4973 0.025 Uiso 1 1 calc R
H26B H 0.0323 0.6664 0.5035 0.025 Uiso 1 1 calc R
C27 C -0.0972(4) 0.3250(3) 0.3401(4) 0.0223(12) Uani 1 1 d .
H27 H -0.1107 0.2962 0.2787 0.027 Uiso 1 1 calc R
C28 C -0.1824(4) 0.2989(3) 0.3476(4) 0.0259(13) Uani 1 1 d .
H28A H -0.2321 0.3157 0.3174 0.039 Uiso 1 1 calc R
H28B H -0.1709 0.3241 0.4073 0.039 Uiso 1 1 calc R
H28C H -0.1977 0.2404 0.3228 0.039 Uiso 1 1 calc R
Cu3 Cu 0.5000 0.5000 0.5000 0.0205(2) Uani 1 2 d S
C29 C 0.4624(4) 0.3188(4) 0.4180(4) 0.0337(15) Uani 1 1 d .
H29A H 0.4342 0.2695 0.4137 0.040 Uiso 1 1 calc R
H29B H 0.5272 0.3221 0.4371 0.040 Uiso 1 1 calc R
N13 N 0.4473(3) 0.3916(3) 0.4829(3) 0.0226(10) Uani 1 1 d .
H13 H 0.3860 0.3860 0.4629 0.027 Uiso 1 1 calc R
C30 C 0.4233(4) 0.3130(4) 0.3299(4) 0.0330(15) Uani 1 1 d .
H30A H 0.3626 0.3223 0.3176 0.040 Uiso 1 1 calc R
H30B H 0.4171 0.2573 0.2874 0.040 Uiso 1 1 calc R
N14 N 0.4740(3) 0.4577(3) 0.3727(3) 0.0233(11) Uani 1 1 d .
H14A H 0.4147 0.4587 0.3478 0.028 Uiso 1 1 calc R
C31 C 0.4766(4) 0.3711(4) 0.3167(4) 0.0320(15) Uani 1 1 d .
H31 H 0.4441 0.3585 0.2566 0.038 Uiso 1 1 calc R
C32 C 0.5738(4) 0.3610(4) 0.3314(4) 0.0371(16) Uani 1 1 d .
H32A H 0.6038 0.3995 0.3227 0.056 Uiso 1 1 calc R
H32B H 0.5715 0.3063 0.2913 0.056 Uiso 1 1 calc R
H32C H 0.6070 0.3708 0.3892 0.056 Uiso 1 1 calc R
C33 C 0.5434(4) 0.5837(5) 0.2794(4) 0.0422(19) Uani 1 1 d .
H33A H 0.6062 0.5798 0.2945 0.051 Uiso 1 1 calc R
H33B H 0.5185 0.5787 0.2224 0.051 Uiso 1 1 calc R
C34 C 0.4893(4) 0.5128(4) 0.2771(4) 0.0353(16) Uani 1 1 d .
H34A H 0.4252 0.5129 0.2565 0.042 Uiso 1 1 calc R
H34B H 0.4957 0.4609 0.2378 0.042 Uiso 1 1 calc R
C35 C 0.5250(4) 0.5224(4) 0.3677(4) 0.0266(14) Uani 1 1 d .
H35 H 0.5888 0.5192 0.3858 0.032 Uiso 1 1 calc R
C36 C 0.4596(4) 0.3355(4) 0.6579(5) 0.0410(18) Uani 1 1 d .
H36A H 0.4228 0.2927 0.6568 0.049 Uiso 1 1 calc R
H36B H 0.5217 0.3294 0.6757 0.049 Uiso 1 1 calc R
C37 C 0.4239(4) 0.3262(4) 0.5672(5) 0.0370(16) Uani 1 1 d .
H37A H 0.4284 0.2736 0.5275 0.044 Uiso 1 1 calc R
H37B H 0.3603 0.3281 0.5475 0.044 Uiso 1 1 calc R
C38 C 0.4792(4) 0.3952(4) 0.5682(4) 0.0245(13) Uani 1 1 d .
H38 H 0.5428 0.3913 0.5866 0.029 Uiso 1 1 calc R
W2 W 0.184460(15) 0.089857(14) 0.342688(15) 0.01929(6) Uani 1 1 d .
C39 C 0.1238(4) 0.0156(3) 0.3815(4) 0.0250(13) Uani 1 1 d .
N15 N 0.0909(3) -0.0177(3) 0.4062(3) 0.0312(12) Uani 1 1 d .
C40 C 0.3067(4) 0.1032(3) 0.3241(4) 0.0229(12) Uani 1 1 d .
N16 N 0.3721(4) 0.1092(3) 0.3154(3) 0.0306(12) Uani 1 1 d .
C41 C 0.2981(4) 0.0818(4) 0.4420(4) 0.0282(14) Uani 1 1 d .
N17 N 0.3563(4) 0.0744(4) 0.4918(4) 0.0452(16) Uani 1 1 d .
C42 C 0.1719(4) 0.1705(4) 0.4589(4) 0.0291(14) Uani 1 1 d .
N18 N 0.1616(4) 0.2103(3) 0.5192(4) 0.0400(14) Uani 1 1 d .
C43 C 0.2123(4) 0.2144(4) 0.3672(4) 0.0252(13) Uani 1 1 d .
N19 N 0.2304(4) 0.2806(3) 0.3806(3) 0.0335(12) Uani 1 1 d .
C44 C 0.0396(4) 0.0838(4) 0.2908(4) 0.0298(14) Uani 1 1 d .
N20 N -0.0372(4) 0.0776(3) 0.2626(4) 0.0409(14) Uani 1 1 d .
C45 C 0.1428(4) 0.0799(3) 0.2164(4) 0.0267(13) Uani 1 1 d .
N21 N 0.1199(4) 0.0739(3) 0.1487(3) 0.0371(13) Uani 1 1 d .
C46 C 0.1783(4) -0.0355(4) 0.2554(4) 0.0264(13) Uani 1 1 d .
N22 N 0.1743(4) -0.1007(3) 0.2062(4) 0.0363(13) Uani 1 1 d .
Cu4 Cu 0.0000 0.0000 0.0000 0.0244(2) Uani 1 2 d S
C47 C -0.1951(6) 0.1107(5) 0.0839(5) 0.060(2) Uani 1 1 d .
H47A H -0.2375 0.0673 0.0766 0.072 Uiso 1 1 calc R
H47B H -0.1533 0.1419 0.1446 0.072 Uiso 1 1 calc R
N23 N -0.0885(4) 0.0179(3) 0.0540(4) 0.0405(14) Uani 1 1 d .
H23 H -0.0542 0.0465 0.1120 0.049 Uiso 1 1 calc R
C48 C -0.1418(5) 0.0731(4) 0.0312(5) 0.0440(18) Uani 1 1 d .
H48 H -0.1857 0.0410 -0.0295 0.053 Uiso 1 1 calc R
N24 N 0.0293(4) -0.0997(3) 0.0127(4) 0.0400(14) Uani 1 1 d .
H24A H 0.0729 -0.0772 0.0678 0.048 Uiso 1 1 calc R
C49 C -0.1459(5) -0.0553(5) 0.0372(5) 0.052(2) Uani 1 1 d .
H49A H -0.1860 -0.0868 -0.0239 0.063 Uiso 1 1 calc R
H49B H -0.1834 -0.0389 0.0683 0.063 Uiso 1 1 calc R
C50 C -0.0880(6) -0.1089(5) 0.0652(5) 0.056(2) Uani 1 1 d .
H50A H -0.0409 -0.0737 0.1230 0.067 Uiso 1 1 calc R
H50B H -0.1265 -0.1470 0.0685 0.067 Uiso 1 1 calc R
C51 C -0.0428(5) -0.1575(4) 0.0097(5) 0.0440(18) Uani 1 1 d .
H51 H -0.0113 -0.1903 0.0343 0.053 Uiso 1 1 calc R
C52 C -0.1103(6) -0.2159(5) -0.0817(5) 0.069(3) Uani 1 1 d .
H52A H -0.0784 -0.2451 -0.1147 0.103 Uiso 1 1 calc R
H52B H -0.1440 -0.1856 -0.1069 0.103 Uiso 1 1 calc R
H52C H -0.1514 -0.2541 -0.0818 0.103 Uiso 1 1 calc R
C53 C 0.0778(5) -0.1394(4) -0.0387(5) 0.0451(19) Uani 1 1 d .
H53 H 0.0332 -0.1711 -0.0991 0.054 Uiso 1 1 calc R
C54 C 0.1282(6) -0.1986(5) -0.0140(5) 0.063(3) Uani 1 1 d .
H54A H 0.1690 -0.1696 0.0470 0.075 Uiso 1 1 calc R
H54B H 0.0844 -0.2427 -0.0242 0.075 Uiso 1 1 calc R
C55 C 0.1816(6) -0.2336(5) -0.0646(5) 0.066(3) Uani 1 1 d .
H55A H 0.1401 -0.2686 -0.1248 0.079 Uiso 1 1 calc R
H55B H 0.2162 -0.2670 -0.0442 0.079 Uiso 1 1 calc R
C56 C 0.2470(6) -0.1662(6) -0.0566(6) 0.071(3) Uani 1 1 d .
H56A H 0.2924 -0.1344 0.0026 0.085 Uiso 1 1 calc R
H56B H 0.2781 -0.1910 -0.0927 0.085 Uiso 1 1 calc R
Cu5 Cu 1.0000 1.0000 0.5000 0.0229(2) Uani 1 2 d S
C57 C 0.7900(5) 1.0907(4) 0.3576(5) 0.0481(19) Uani 1 1 d .
H57A H 0.7422 1.0414 0.3202 0.072 Uiso 1 1 calc R
H57B H 0.8206 1.0983 0.3261 0.072 Uiso 1 1 calc R
H57C H 0.7644 1.1366 0.3789 0.072 Uiso 1 1 calc R
N25 N 0.9002(3) 1.0128(3) 0.4061(3) 0.0246(11) Uani 1 1 d .
H25 H 0.9288 1.0220 0.3769 0.030 Uiso 1 1 calc R
C58 C 0.8570(4) 1.0838(4) 0.4324(5) 0.0348(16) Uani 1 1 d .
H58 H 0.8252 1.0777 0.4648 0.042 Uiso 1 1 calc R
N26 N 0.9446(3) 0.8773(3) 0.4200(3) 0.0218(10) Uani 1 1 d .
H26 H 0.9053 0.8622 0.4376 0.026 Uiso 1 1 calc R
C59 C 0.8343(4) 0.9317(3) 0.3423(4) 0.0227(12) Uani 1 1 d .
H59 H 0.8053 0.9305 0.2868 0.027 Uiso 1 1 calc R
C60 C 0.7606(5) 0.9141(4) 0.3665(5) 0.0393(16) Uani 1 1 d .
H60A H 0.7267 0.9564 0.3731 0.047 Uiso 1 1 calc R
H60B H 0.7877 0.9143 0.4211 0.047 Uiso 1 1 calc R
C61 C 0.6959(4) 0.8300(4) 0.2958(5) 0.0429(18) Uani 1 1 d .
H61A H 0.6498 0.8181 0.3125 0.051 Uiso 1 1 calc R
H61B H 0.6654 0.8316 0.2425 0.051 Uiso 1 1 calc R
C62 C 0.7475(5) 0.7627(4) 0.2813(5) 0.0434(18) Uani 1 1 d .
H62A H 0.7698 0.7554 0.3317 0.052 Uiso 1 1 calc R
H62B H 0.7063 0.7116 0.2325 0.052 Uiso 1 1 calc R
C63 C 0.8250(4) 0.7819(4) 0.2648(5) 0.0387(17) Uani 1 1 d .
H63A H 0.8015 0.7787 0.2086 0.046 Uiso 1 1 calc R
H63B H 0.8597 0.7405 0.2627 0.046 Uiso 1 1 calc R
C64 C 0.8888(4) 0.8661(3) 0.3319(4) 0.0261(13) Uani 1 1 d .
H64 H 0.9310 0.8766 0.3100 0.031 Uiso 1 1 calc R
C65 C 1.0094(4) 0.8237(4) 0.4191(4) 0.0321(15) Uani 1 1 d .
H65A H 1.0485 0.8347 0.3952 0.039 Uiso 1 1 calc R
H65B H 0.9757 0.7669 0.3820 0.039 Uiso 1 1 calc R
C66 C 1.0676(4) 0.8367(4) 0.5082(5) 0.0375(17) Uani 1 1 d .
H66A H 1.0956 0.7908 0.5021 0.045 Uiso 1 1 calc R
H66B H 1.0283 0.8363 0.5359 0.045 Uiso 1 1 calc R
Cu6 Cu 0.5000 1.0000 0.5000 0.0299(2) Uani 1 2 d S
C67 C 0.2828(4) 0.8531(4) 0.3894(4) 0.0370(16) Uani 1 1 d .
H67A H 0.2596 0.8490 0.3334 0.055 Uiso 1 1 calc R
H67B H 0.2905 0.9083 0.4320 0.055 Uiso 1 1 calc R
H67C H 0.2406 0.8166 0.3903 0.055 Uiso 1 1 calc R
N27 N 0.4984(3) 1.0206(3) 0.4041(3) 0.0269(11) Uani 1 1 d .
H27A H 0.4465 1.0375 0.3868 0.032 Uiso 1 1 calc R
C68 C 0.3737(4) 0.8300(4) 0.4090(4) 0.0291(14) Uani 1 1 d .
H68 H 0.3636 0.7732 0.3653 0.035 Uiso 1 1 calc R
N28 N 0.4408(3) 0.8821(3) 0.4041(3) 0.0253(11) Uani 1 1 d .
H28 H 0.4882 0.8574 0.4082 0.030 Uiso 1 1 calc R
C69 C 0.4127(4) 0.8794(4) 0.3197(4) 0.0269(13) Uani 1 1 d .
H69 H 0.3561 0.8979 0.3069 0.032 Uiso 1 1 calc R
C70 C 0.3960(4) 0.7943(4) 0.2456(4) 0.0326(15) Uani 1 1 d .
H70A H 0.4501 0.7735 0.2588 0.039 Uiso 1 1 calc R
H70B H 0.3465 0.7576 0.2389 0.039 Uiso 1 1 calc R
C71 C 0.3720(4) 0.7962(4) 0.1617(4) 0.0346(15) Uani 1 1 d .
H71A H 0.3145 0.8117 0.1455 0.041 Uiso 1 1 calc R
H71B H 0.3650 0.7420 0.1163 0.041 Uiso 1 1 calc R
C72 C 0.4461(4) 0.8572(4) 0.1711(4) 0.0321(15) Uani 1 1 d .
H72A H 0.5022 0.8389 0.1820 0.038 Uiso 1 1 calc R
H72B H 0.4279 0.8592 0.1177 0.038 Uiso 1 1 calc R
C73 C 0.4622(4) 0.9425(4) 0.2449(4) 0.0320(14) Uani 1 1 d .
H73A H 0.4079 0.9631 0.2314 0.038 Uiso 1 1 calc R
H73B H 0.5116 0.9794 0.2518 0.038 Uiso 1 1 calc R
C74 C 0.4860(4) 0.9403(4) 0.3293(4) 0.0278(14) Uani 1 1 d .
H74 H 0.5430 0.9225 0.3435 0.033 Uiso 1 1 calc R
C75 C 0.5736(4) 1.0856(4) 0.4262(4) 0.0319(15) Uani 1 1 d .
H75A H 0.5615 1.0936 0.3768 0.038 Uiso 1 1 calc R
H75B H 0.6301 1.0682 0.4394 0.038 Uiso 1 1 calc R
C76 C 0.5838(4) 1.1652(4) 0.5020(4) 0.0333(15) Uani 1 1 d .
H76A H 0.5241 1.1766 0.4922 0.040 Uiso 1 1 calc R
H76B H 0.6210 1.2083 0.5038 0.040 Uiso 1 1 calc R
O1 O 0.7573(3) 0.5661(2) 0.4890(3) 0.0289(9) 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'
W W -0.8490 6.8722 '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
C6 W1 C1 74.84(19) . .
C6 W1 C5 131.5(2) . .
C1 W1 C5 143.1(2) . .
C6 W1 C7 69.9(2) . .
C1 W1 C7 99.1(2) . .
C5 W1 C7 73.8(2) . .
C6 W1 C4 80.4(2) . .
C1 W1 C4 146.4(2) . .
C5 W1 C4 70.5(2) . .
C7 W1 C4 93.2(2) . .
C6 W1 C8 127.4(2) . .
C1 W1 C8 70.6(2) . .
C5 W1 C8 72.6(2) . .
C7 W1 C8 77.8(2) . .
C4 W1 C8 143.0(2) . .
C6 W1 C3 70.2(2) . .
C1 W1 C3 75.6(2) . .
C5 W1 C3 132.7(2) . .
C7 W1 C3 139.8(2) . .
C4 W1 C3 74.8(2) . .
C8 W1 C3 133.3(2) . .
C6 W1 C2 144.4(2) . .
C1 W1 C2 92.4(2) . .
C5 W1 C2 77.5(2) . .
C7 W1 C2 145.6(2) . .
C4 W1 C2 94.8(2) . .
C8 W1 C2 75.7(2) . .
C3 W1 C2 74.5(2) . .
N1 C1 W1 178.8(5) . .
C1 N1 Cu3 150.7(4) . .
N2 C2 W1 176.9(5) . .
N3 C3 W1 176.3(5) . .
N4 C4 W1 177.0(5) . .
N5 C5 W1 177.7(5) . .
C5 N5 Cu1 135.7(4) . .
N6 C6 W1 176.9(4) . .
C6 N6 Cu2 147.0(4) . .
N7 C7 W1 177.3(5) . .
N8 C8 W1 176.3(5) . .
N9 Cu1 N9 180.0(3) 2_565 .
N9 Cu1 N10 84.29(18) 2_565 .
N9 Cu1 N10 95.71(18) . .
N9 Cu1 N10 95.71(18) 2_565 2_565
N9 Cu1 N10 84.29(18) . 2_565
N10 Cu1 N10 180.0(3) . 2_565
N9 Cu1 N5 87.26(17) 2_565 .
N9 Cu1 N5 92.74(17) . .
N10 Cu1 N5 90.18(17) . .
N10 Cu1 N5 89.82(17) 2_565 .
N9 Cu1 N5 92.74(17) 2_565 2_565
N9 Cu1 N5 87.26(17) . 2_565
N10 Cu1 N5 89.82(17) . 2_565
N10 Cu1 N5 90.18(17) 2_565 2_565
N5 Cu1 N5 180.00(16) . 2_565
N9 C9 C10 112.7(5) . .
C9 N9 C14 111.7(4) . .
C9 N9 Cu1 115.8(3) . .
C14 N9 Cu1 107.3(3) . .
C11 C10 C9 117.1(5) . .
C11 N10 C15 115.1(4) . .
C11 N10 Cu1 118.6(3) . .
C15 N10 Cu1 109.4(3) . .
N10 C11 C10 110.0(4) . .
N10 C11 C12 112.5(5) . .
C10 C11 C12 109.2(5) . .
C18 C13 C14 112.6(5) 2_565 .
N9 C14 C13 115.2(5) . .
N9 C14 C15 108.2(4) . 2_565
C13 C14 C15 110.3(5) . 2_565
N10 C15 C16 114.2(5) . .
N10 C15 C14 106.6(4) . 2_565
C16 C15 C14 111.2(5) . 2_565
C15 C16 C17 111.2(5) . .
C18 C17 C16 111.1(5) . .
C13 C18 C17 110.7(5) 2_565 .
N11 Cu2 N11 180.000(1) 2_566 .
N11 Cu2 N12 84.94(17) 2_566 2_566
N11 Cu2 N12 95.06(17) . 2_566
N11 Cu2 N12 95.06(17) 2_566 .
N11 Cu2 N12 84.94(17) . .
N12 Cu2 N12 180.000(1) 2_566 .
N11 Cu2 N6 89.53(16) 2_566 2_566
N11 Cu2 N6 90.47(16) . 2_566
N12 Cu2 N6 86.49(16) 2_566 2_566
N12 Cu2 N6 93.51(17) . 2_566
N11 Cu2 N6 90.47(16) 2_566 .
N11 Cu2 N6 89.53(16) . .
N12 Cu2 N6 93.51(17) 2_566 .
N12 Cu2 N6 86.49(16) . .
N6 Cu2 N6 180.000(1) 2_566 .
N11 C19 C24 107.1(4) . .
N11 C19 C20 112.5(4) . .
C24 C19 C20 111.3(4) . .
C26 N11 C19 113.4(4) . .
C26 N11 Cu2 115.3(3) . .
C19 N11 Cu2 108.0(3) . .
C21 C20 C19 111.0(5) . .
C24 N12 C27 115.1(4) . .
C24 N12 Cu2 106.7(3) . .
C27 N12 Cu2 121.7(3) . .
C22 C21 C20 110.4(5) . .
C21 C22 C23 111.0(5) . .
C24 C23 C22 110.6(5) . .
N12 C24 C23 113.5(4) . .
N12 C24 C19 107.3(4) . .
C23 C24 C19 110.7(4) . .
C26 C25 C27 116.8(5) . 2_566
N11 C26 C25 111.8(4) . .
N12 C27 C28 113.4(4) . .
N12 C27 C25 109.0(4) . 2_566
C28 C27 C25 113.2(5) . 2_566
N13 Cu3 N13 180.000(1) 2_666 .
N13 Cu3 N14 95.46(18) 2_666 2_666
N13 Cu3 N14 84.54(18) . 2_666
N13 Cu3 N14 84.54(18) 2_666 .
N13 Cu3 N14 95.46(18) . .
N14 Cu3 N14 180.000(1) 2_666 .
N13 Cu3 N1 90.52(17) 2_666 .
N13 Cu3 N1 89.48(17) . .
N14 Cu3 N1 96.91(17) 2_666 .
N14 Cu3 N1 83.09(17) . .
N13 Cu3 N1 89.48(17) 2_666 2_666
N13 Cu3 N1 90.52(17) . 2_666
N14 Cu3 N1 83.09(17) 2_666 2_666
N14 Cu3 N1 96.91(17) . 2_666
N1 Cu3 N1 180.000(1) . 2_666
N13 C29 C30 111.9(5) . .
C38 N13 C29 112.7(4) . .
C38 N13 Cu3 108.9(3) . .
C29 N13 Cu3 115.1(3) . .
C29 C30 C31 117.1(5) . .
C35 N14 C31 114.7(4) . .
C35 N14 Cu3 108.0(3) . .
C31 N14 Cu3 121.1(3) . .
N14 C31 C30 108.4(5) . .
N14 C31 C32 112.8(5) . .
C30 C31 C32 113.5(5) . .
C36 C33 C34 112.1(5) 2_666 .
C35 C34 C33 109.7(5) . .
N14 C35 C38 107.6(4) . 2_666
N14 C35 C34 113.6(5) . .
C38 C35 C34 111.1(5) 2_666 .
C33 C36 C37 110.9(5) 2_666 .
C38 C37 C36 110.3(5) . .
N13 C38 C35 108.1(4) . 2_666
N13 C38 C37 113.6(5) . .
C35 C38 C37 109.9(5) 2_666 .
C42 W2 C43 70.7(2) . .
C42 W2 C40 123.6(2) . .
C43 W2 C40 75.6(2) . .
C42 W2 C45 134.9(2) . .
C43 W2 C45 74.9(2) . .
C40 W2 C45 72.7(2) . .
C42 W2 C44 79.4(2) . .
C43 W2 C44 89.7(2) . .
C40 W2 C44 144.3(2) . .
C45 W2 C44 72.1(2) . .
C42 W2 C46 145.9(2) . .
C43 W2 C46 143.3(2) . .
C40 W2 C46 77.6(2) . .
C45 W2 C46 73.5(2) . .
C44 W2 C46 97.8(2) . .
C42 W2 C41 77.4(2) . .
C43 W2 C41 106.5(2) . .
C40 W2 C41 70.4(2) . .
C45 W2 C41 141.3(2) . .
C44 W2 C41 145.2(2) . .
C46 W2 C41 87.4(2) . .
C42 W2 C39 71.2(2) . .
C43 W2 C39 140.6(2) . .
C40 W2 C39 136.22(19) . .
C45 W2 C39 129.3(2) . .
C44 W2 C39 73.7(2) . .
C46 W2 C39 75.4(2) . .
C41 W2 C39 74.5(2) . .
N15 C39 W2 174.6(5) . .
N16 C40 W2 178.3(5) . .
N17 C41 W2 177.3(6) . .
N18 C42 W2 176.6(6) . .
N19 C43 W2 177.4(5) . .
N20 C44 W2 177.4(6) . .
N21 C45 W2 179.2(6) . .
C45 N21 Cu4 143.4(5) . .
N22 C46 W2 176.7(5) . .
N23 Cu4 N23 180.0(3) . 2
N23 Cu4 N24 84.3(2) . 2
N23 Cu4 N24 95.7(2) 2 2
N23 Cu4 N24 95.7(2) . .
N23 Cu4 N24 84.3(2) 2 .
N24 Cu4 N24 180.0(3) 2 .
N23 Cu4 N21 94.1(2) . 2
N23 Cu4 N21 85.9(2) 2 2
N24 Cu4 N21 82.39(19) 2 2
N24 Cu4 N21 97.61(19) . 2
N23 Cu4 N21 85.9(2) . .
N23 Cu4 N21 94.1(2) 2 .
N24 Cu4 N21 97.61(19) 2 .
N24 Cu4 N21 82.39(19) . .
N21 Cu4 N21 180.0(4) 2 .
C56 C47 C48 111.4(7) 2 .
C49 N23 C48 112.8(6) . .
C49 N23 Cu4 117.1(5) . .
C48 N23 Cu4 107.6(4) . .
N23 C48 C53 108.3(6) . 2
N23 C48 C47 115.0(6) . .
C53 C48 C47 110.4(6) 2 .
C53 N24 C51 115.5(5) . .
C53 N24 Cu4 109.1(4) . .
C51 N24 Cu4 120.1(4) . .
N23 C49 C50 111.1(6) . .
C51 C50 C49 117.6(7) . .
C52 C51 C50 112.4(7) . .
C52 C51 N24 111.4(6) . .
C50 C51 N24 110.2(6) . .
N24 C53 C48 107.7(6) . 2
N24 C53 C54 113.7(6) . .
C48 C53 C54 111.8(6) 2 .
C55 C54 C53 111.5(7) . .
C54 C55 C56 111.7(7) . .
C47 C56 C55 110.3(7) 2 .
N26 Cu5 N26 180.000(1) 2_776 .
N26 Cu5 N25 84.99(18) 2_776 2_776
N26 Cu5 N25 95.01(18) . 2_776
N26 Cu5 N25 95.01(18) 2_776 .
N26 Cu5 N25 84.99(18) . .
N25 Cu5 N25 180.000(1) 2_776 .
C59 N25 C58 114.5(4) . .
C59 N25 Cu5 108.7(3) . .
C58 N25 Cu5 118.8(4) . .
N25 C58 C57 113.9(6) . .
N25 C58 C66 108.7(5) . 2_776
C57 C58 C66 108.7(5) . 2_776
C65 N26 C64 112.2(4) . .
C65 N26 Cu5 116.1(4) . .
C64 N26 Cu5 106.6(3) . .
N25 C59 C60 114.0(5) . .
N25 C59 C64 107.5(4) . .
C60 C59 C64 110.7(5) . .
C59 C60 C61 109.6(6) . .
C62 C61 C60 111.1(5) . .
C63 C62 C61 111.9(6) . .
C62 C63 C64 114.2(6) . .
N26 C64 C59 107.6(4) . .
N26 C64 C63 116.3(5) . .
C59 C64 C63 109.8(5) . .
N26 C65 C66 112.3(5) . .
C65 C66 C58 115.3(5) . 2_776
N27 Cu6 N27 180.000(1) 2_676 .
N27 Cu6 N28 95.69(19) 2_676 .
N27 Cu6 N28 84.31(19) . .
N27 Cu6 N28 84.31(19) 2_676 2_676
N27 Cu6 N28 95.69(19) . 2_676
N28 Cu6 N28 180.0(2) . 2_676
C75 N27 C74 113.6(5) . .
C75 N27 Cu6 117.4(4) . .
C74 N27 Cu6 107.9(3) . .
N28 C68 C67 111.9(5) . .
N28 C68 C76 108.6(5) . 2_676
C67 C68 C76 113.1(5) . 2_676
C69 N28 C68 115.3(4) . .
C69 N28 Cu6 109.0(3) . .
C68 N28 Cu6 119.8(4) . .
N28 C69 C74 107.4(5) . .
N28 C69 C70 113.5(5) . .
C74 C69 C70 111.3(5) . .
C71 C70 C69 111.1(5) . .
C70 C71 C72 111.1(5) . .
C73 C72 C71 110.9(5) . .
C72 C73 C74 110.6(5) . .
N27 C74 C69 107.1(5) . .
N27 C74 C73 114.1(5) . .
C69 C74 C73 111.2(5) . .
N27 C75 C76 111.7(5) . .
C75 C76 C68 116.4(5) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C6 2.138(5) .
W1 C1 2.142(6) .
W1 C5 2.156(6) .
W1 C7 2.158(6) .
W1 C4 2.160(6) .
W1 C8 2.165(6) .
W1 C3 2.167(7) .
W1 C2 2.172(6) .
C1 N1 1.151(7) .
N1 Cu3 2.423(5) .
C2 N2 1.140(7) .
C3 N3 1.154(8) .
C4 N4 1.155(7) .
C5 N5 1.143(7) .
N5 Cu1 2.370(4) .
C6 N6 1.151(6) .
N6 Cu2 2.377(5) .
C7 N7 1.144(7) .
C8 N8 1.148(7) .
Cu1 N9 2.033(5) 2_565
Cu1 N9 2.033(5) .
Cu1 N10 2.059(4) .
Cu1 N10 2.059(4) 2_565
Cu1 N5 2.370(4) 2_565
C9 N9 1.485(7) .
C9 C10 1.523(8) .
N9 C14 1.490(7) .
C10 C11 1.518(8) .
N10 C11 1.490(7) .
N10 C15 1.491(7) .
C11 C12 1.529(8) .
C13 C18 1.528(8) 2_565
C13 C14 1.529(8) .
C14 C15 1.531(8) 2_565
C15 C16 1.530(7) .
C15 C14 1.531(8) 2_565
C16 C17 1.532(8) .
C17 C18 1.532(9) .
C18 C13 1.528(8) 2_565
Cu2 N11 2.016(4) 2_566
Cu2 N11 2.016(4) .
Cu2 N12 2.072(5) 2_566
Cu2 N12 2.072(5) .
Cu2 N6 2.377(5) 2_566
C19 N11 1.497(7) .
C19 C24 1.525(7) .
C19 C20 1.535(7) .
N11 C26 1.477(7) .
C20 C21 1.531(8) .
N12 C24 1.494(6) .
N12 C27 1.502(7) .
C21 C22 1.518(8) .
C22 C23 1.534(7) .
C23 C24 1.521(8) .
C25 C26 1.520(7) .
C25 C27 1.530(7) 2_566
C27 C28 1.530(8) .
C27 C25 1.530(7) 2_566
Cu3 N13 2.009(4) 2_666
Cu3 N13 2.009(4) .
Cu3 N14 2.060(5) 2_666
Cu3 N14 2.060(5) .
Cu3 N1 2.423(5) 2_666
C29 N13 1.490(7) .
C29 C30 1.515(8) .
N13 C38 1.486(7) .
C30 C31 1.526(9) .
N14 C35 1.499(7) .
N14 C31 1.511(7) .
C31 C32 1.536(8) .
C33 C36 1.475(10) 2_666
C33 C34 1.539(9) .
C34 C35 1.532(8) .
C35 C38 1.514(8) 2_666
C36 C33 1.475(10) 2_666
C36 C37 1.536(9) .
C37 C38 1.535(8) .
C38 C35 1.514(8) 2_666
W2 C42 2.159(6) .
W2 C43 2.159(6) .
W2 C40 2.168(6) .
W2 C45 2.170(6) .
W2 C44 2.170(6) .
W2 C46 2.171(6) .
W2 C41 2.174(6) .
W2 C39 2.191(6) .
C39 N15 1.146(7) .
C40 N16 1.145(7) .
C41 N17 1.135(7) .
C42 N18 1.144(7) .
C43 N19 1.151(7) .
C44 N20 1.141(7) .
C45 N21 1.157(7) .
N21 Cu4 2.461(5) .
C46 N22 1.147(7) .
Cu4 N23 2.019(6) .
Cu4 N23 2.019(6) 2
Cu4 N24 2.036(5) 2
Cu4 N24 2.036(5) .
Cu4 N21 2.461(5) 2
C47 C56 1.511(11) 2
C47 C48 1.526(10) .
N23 C49 1.466(9) .
N23 C48 1.482(8) .
C48 C53 1.510(10) 2
N24 C53 1.454(9) .
N24 C51 1.533(9) .
C49 C50 1.533(10) .
C50 C51 1.507(10) .
C51 C52 1.506(11) .
C53 C48 1.510(10) 2
C53 C54 1.537(9) .
C54 C55 1.490(11) .
C55 C56 1.534(12) .
C56 C47 1.511(11) 2
Cu5 N26 2.041(4) 2_776
Cu5 N26 2.041(4) .
Cu5 N25 2.043(5) 2_776
Cu5 N25 2.043(5) .
C57 C58 1.507(9) .
N25 C59 1.493(7) .
N25 C58 1.502(7) .
C58 C66 1.536(8) 2_776
N26 C65 1.482(7) .
N26 C64 1.501(7) .
C59 C60 1.508(8) .
C59 C64 1.525(7) .
C60 C61 1.539(9) .
C61 C62 1.521(9) .
C62 C63 1.474(9) .
C63 C64 1.526(8) .
C65 C66 1.512(9) .
C66 C58 1.536(8) 2_776
Cu6 N27 2.025(5) 2_676
Cu6 N27 2.025(5) .
Cu6 N28 2.034(5) .
Cu6 N28 2.034(5) 2_676
C67 C68 1.516(8) .
N27 C75 1.486(7) .
N27 C74 1.489(7) .
C68 N28 1.492(7) .
C68 C76 1.541(8) 2_676
N28 C69 1.483(7) .
C69 C74 1.518(8) .
C69 C70 1.522(8) .
C70 C71 1.521(8) .
C71 C72 1.530(9) .
C72 C73 1.525(8) .
C73 C74 1.535(8) .
C75 C76 1.500(8) .
C76 C68 1.541(8) 2_676
