#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:47:09 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087784.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_4087784
loop_
_publ_author_name
'Liu, Liang'
'Geng, Weizhi'
'Yang, Qi'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Well-Defined Butadienyl Organocopper(I) Aggregates from
 Zirconacyclopentadienes and CuCl: Synthesis and Structural
 Characterization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4198
_journal_paper_doi               10.1021/acs.organomet.5b00598
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C92 H124 Cu12 S2'
_chemical_formula_sum            'C92 H124 Cu12 S2'
_chemical_formula_weight         2056.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                96.035(3)
_cell_angle_beta                 113.105(4)
_cell_angle_gamma                110.051(4)
_cell_formula_units_Z            1
_cell_length_a                   12.6667(5)
_cell_length_b                   13.5072(6)
_cell_length_c                   15.0381(6)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      28.0540
_cell_measurement_theta_min      3.3260
_cell_volume                     2135.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   60.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -       10.8579 -178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   24.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   12.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -99.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   22.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -99.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -37.00   58.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392   38.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   29.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -99.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega  -79.00  -38.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -38.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega  -15.00   11.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392  -38.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -41.00   47.00   1.0000    4.5100
omega____ theta____ kappa____ phi______ frames
    -      -11.6392   57.0000  150.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0224086000
_diffrn_orient_matrix_UB_12      0.0041974000
_diffrn_orient_matrix_UB_13      0.0521195000
_diffrn_orient_matrix_UB_21      -0.0267448000
_diffrn_orient_matrix_UB_22      0.0373610000
_diffrn_orient_matrix_UB_23      0.0047361000
_diffrn_orient_matrix_UB_31      -0.0572942000
_diffrn_orient_matrix_UB_32      -0.0444070000
_diffrn_orient_matrix_UB_33      -0.0104892000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20006
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light black'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8406
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0470
_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)+(0.0520P)²+3.4270P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6350
_reflns_number_total             8406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00598_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        2135.82(17)
_cod_database_code               4087784
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C52 H'
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.753
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C38, C38, C37, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C38, C37, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C38) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C34(H34A,H34B), C40(H40A,H40B), C26(H26A,H26B), C32(H32A,
 H32B), C25(H25A,H25B), C29(H29A,H29B), C28(H28A,H28B), C35(H35A,H35B),
 C41(H41A,H41B), C37(H37A,H37B), C43(H43A,H43B), C46(H46A,H46B), C44(H44A,H44B),
  C45(H45A,H45B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C13(H13), C16(H16), C14(H14), C15(H15), C24(H24), C22(H22), C5(H5),
 C23(H23), C6(H6), C8(H8), C7(H7)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu2 Cu -1.04349(5) 0.37519(4) 0.29210(4) 0.02621(15) Uani 1 1 d . .
Cu6 Cu -0.96111(5) 0.42895(4) 0.49057(4) 0.02487(15) Uani 1 1 d . .
Cu4 Cu -1.18219(5) 0.45642(4) 0.33538(4) 0.02659(15) Uani 1 1 d . .
Cu5 Cu -1.19292(5) 0.38294(4) 0.48070(4) 0.02757(15) Uani 1 1 d . .
Cu1 Cu -1.27940(5) 0.30675(4) 0.18291(4) 0.02781(15) Uani 1 1 d . .
Cu3 Cu -1.18559(6) 0.26482(4) 0.35110(4) 0.02835(16) Uani 1 1 d . .
S1 S -1.45089(14) 0.15289(11) 0.06201(11) 0.0470(4) Uani 1 1 d . .
C31 C -1.3043(5) 0.1443(4) 0.4567(4) 0.0368(12) Uani 1 1 d . .
H31A H -1.2157 0.1726 0.5095 0.044 Uiso 1 1 calc R .
H31B H -1.3584 0.1360 0.4908 0.044 Uiso 1 1 calc R .
C9 C -1.3168(5) 0.2305(4) 0.3985(4) 0.0306(11) Uani 1 1 d . .
C20 C -0.9615(4) 0.3900(4) 0.6177(4) 0.0277(11) Uani 1 1 d . .
C19 C -1.0382(5) 0.3872(4) 0.6676(3) 0.0285(11) Uani 1 1 d . .
C21 C -0.8999(5) 0.3199(4) 0.6342(4) 0.0366(12) Uani 1 1 d . .
H21 H -0.8460 0.3227 0.6041 0.044 Uiso 1 1 calc R .
C34 C -1.5519(5) 0.1402(4) 0.3325(4) 0.0388(13) Uani 1 1 d . .
H34A H -1.5277 0.0955 0.3782 0.047 Uiso 1 1 calc R .
H34B H -1.5946 0.1774 0.3568 0.047 Uiso 1 1 calc R .
C40 C -1.1765(5) 0.4451(4) 0.7274(4) 0.0381(13) Uani 1 1 d . .
H40A H -1.1913 0.5111 0.7414 0.046 Uiso 1 1 calc R .
H40B H -1.1236 0.4369 0.7927 0.046 Uiso 1 1 calc R .
C10 C -1.4319(5) 0.2274(4) 0.3398(4) 0.0296(11) Uani 1 1 d . .
C13 C -1.3999(5) 0.4482(4) 0.1978(4) 0.0326(11) Uani 1 1 d . .
H13 H -1.3468 0.4882 0.1716 0.039 Uiso 1 1 calc R .
C16 C -1.5542(5) 0.3351(4) 0.2721(4) 0.0407(13) Uani 1 1 d . .
H16 H -1.6102 0.2952 0.2960 0.049 Uiso 1 1 calc R .
C17 C -1.1282(5) 0.5195(4) 0.5925(4) 0.0298(11) Uani 1 1 d . .
C1 C -1.1450(5) 0.3098(4) 0.1385(4) 0.0331(12) Uani 1 1 d . .
C14 C -1.5011(5) 0.4711(5) 0.1888(4) 0.0445(14) Uani 1 1 d . .
H14 H -1.5174 0.5251 0.1570 0.053 Uiso 1 1 calc R .
C4 C -1.0848(5) 0.2064(4) 0.3088(4) 0.0361(12) Uani 1 1 d . .
C12 C -1.3707(4) 0.3683(4) 0.2440(4) 0.0290(11) Uani 1 1 d . .
C18 C -1.1062(4) 0.4605(4) 0.6642(4) 0.0299(11) Uani 1 1 d . .
C11 C -1.4507(4) 0.3112(4) 0.2843(3) 0.0291(11) Uani 1 1 d . .
C26 C -1.2001(5) 0.4597(4) 0.0666(4) 0.0392(13) Uani 1 1 d . .
H26A H -1.1633 0.5027 0.1373 0.047 Uiso 1 1 calc R .
H26B H -1.2924 0.4197 0.0417 0.047 Uiso 1 1 calc R .
C15 C -1.5781(5) 0.4137(5) 0.2271(5) 0.0478(15) Uani 1 1 d . .
H15 H -1.6479 0.4286 0.2223 0.057 Uiso 1 1 calc R .
C2 C -1.1060(5) 0.2272(4) 0.1359(4) 0.0370(13) Uani 1 1 d . .
C24 C -1.0491(6) 0.3113(4) 0.7246(4) 0.0410(14) Uani 1 1 d . .
H24 H -1.1009 0.3073 0.7569 0.049 Uiso 1 1 calc R .
C3 C -1.0880(5) 0.1676(4) 0.2152(4) 0.0403(13) Uani 1 1 d . .
C32 C -1.3405(6) 0.0308(4) 0.3927(5) 0.0444(14) Uani 1 1 d . .
H32A H -1.4324 -0.0034 0.3464 0.053 Uiso 1 1 calc R .
H32B H -1.2951 0.0389 0.3514 0.053 Uiso 1 1 calc R .
C25 C -1.1446(5) 0.3770(4) 0.0639(4) 0.0372(13) Uani 1 1 d . .
H25A H -1.0562 0.4167 0.0763 0.045 Uiso 1 1 calc R .
H25B H -1.1923 0.3261 -0.0047 0.045 Uiso 1 1 calc R .
C29 C -0.9283(6) 0.2330(5) 0.0953(4) 0.0452(14) Uani 1 1 d . .
H29A H -0.8933 0.2134 0.1589 0.054 Uiso 1 1 calc R .
H29B H -0.8883 0.3139 0.1105 0.054 Uiso 1 1 calc R .
C22 C -0.9125(6) 0.2468(4) 0.6914(5) 0.0490(15) Uani 1 1 d . .
H22 H -0.8693 0.2005 0.6996 0.059 Uiso 1 1 calc R .
C5 C -1.0512(5) 0.1523(4) 0.3827(5) 0.0455(14) Uani 1 1 d . .
H5 H -1.0448 0.1792 0.4464 0.055 Uiso 1 1 calc R .
C28 C -1.0690(5) 0.1949(5) 0.0567(4) 0.0449(14) Uani 1 1 d . .
H28A H -1.1105 0.1140 0.0298 0.054 Uiso 1 1 calc R .
H28B H -1.1012 0.2259 0.0004 0.054 Uiso 1 1 calc R .
C23 C -0.9891(7) 0.2433(5) 0.7358(5) 0.0522(16) Uani 1 1 d . .
H23 H -1.0005 0.1932 0.7746 0.063 Uiso 1 1 calc R .
C35 C -1.6456(6) 0.0642(5) 0.2281(5) 0.0558(18) Uani 1 1 d . .
H35A H -1.6022 0.0315 0.2002 0.067 Uiso 1 1 calc R .
H35B H -1.6788 0.1066 0.1835 0.067 Uiso 1 1 calc R .
C27 C -1.1768(6) 0.5380(5) 0.0043(5) 0.0544(16) Uani 1 1 d . .
H27A H -1.2127 0.4962 -0.0658 0.082 Uiso 1 1 calc GR .
H27B H -1.0856 0.5808 0.0308 0.082 Uiso 1 1 calc GR .
H27C H -1.2171 0.5876 0.0077 0.082 Uiso 1 1 calc GR .
C41 C -1.3046(5) 0.3432(5) 0.6736(4) 0.0549(17) Uani 1 1 d . .
H41A H -1.3637 0.3588 0.6168 0.066 Uiso 1 1 calc R .
H41B H -1.2918 0.2812 0.6453 0.066 Uiso 1 1 calc R .
C42 C -1.3642(6) 0.3090(5) 0.7406(5) 0.0599(18) Uani 1 1 d . .
H42A H -1.4457 0.2453 0.7014 0.090 Uiso 1 1 calc GR .
H42B H -1.3774 0.3698 0.7690 0.090 Uiso 1 1 calc GR .
H42C H -1.3083 0.2897 0.7953 0.090 Uiso 1 1 calc GR .
C37 C -1.2181(6) 0.5758(5) 0.5846(5) 0.0519(15) Uani 1 1 d . U
H37A H -1.2688 0.5409 0.6179 0.062 Uiso 1 1 calc R .
H37B H -1.1643 0.6530 0.6257 0.062 Uiso 1 1 calc R .
C6 C -1.0270(7) 0.0619(5) 0.3672(6) 0.065(2) Uani 1 1 d . .
H6 H -1.0051 0.0269 0.4189 0.077 Uiso 1 1 calc R .
C8 C -1.0633(7) 0.0750(5) 0.2019(6) 0.066(2) Uani 1 1 d . .
H8 H -1.0664 0.0474 0.1398 0.080 Uiso 1 1 calc R .
C33 C -1.3080(8) -0.0433(5) 0.4579(6) 0.077(2) Uani 1 1 d . .
H33A H -1.3160 -0.1092 0.4165 0.116 Uiso 1 1 calc GR .
H33B H -1.3661 -0.0646 0.4874 0.116 Uiso 1 1 calc GR .
H33C H -1.2210 -0.0041 0.5117 0.116 Uiso 1 1 calc GR .
C36 C -1.7545(7) -0.0266(7) 0.2308(6) 0.099(3) Uani 1 1 d . .
H36A H -1.8055 -0.0819 0.1653 0.148 Uiso 1 1 calc GR .
H36B H -1.8072 0.0043 0.2458 0.148 Uiso 1 1 calc GR .
H36C H -1.7210 -0.0608 0.2831 0.148 Uiso 1 1 calc GR .
C43 C -1.4524(6) 0.1398(6) -0.0613(5) 0.073(2) Uani 1 1 d . .
H43A H -1.3824 0.2040 -0.0589 0.088 Uiso 1 1 calc R .
H43B H -1.4429 0.0725 -0.0819 0.088 Uiso 1 1 calc R .
C46 C -1.5951(6) 0.1735(6) 0.0153(5) 0.064(2) Uani 1 1 d . .
H46A H -1.6673 0.1059 0.0049 0.077 Uiso 1 1 calc R .
H46B H -1.5869 0.2337 0.0648 0.077 Uiso 1 1 calc R .
C7 C -1.0351(9) 0.0232(6) 0.2756(7) 0.086(3) Uani 1 1 d . U
H7 H -1.0208 -0.0403 0.2632 0.104 Uiso 1 1 calc R .
C44 C -1.5768(9) 0.1339(7) -0.1332(6) 0.090(3) Uani 1 1 d . U
H44A H -1.5696 0.1616 -0.1899 0.108 Uiso 1 1 calc R .
H44B H -1.6407 0.0567 -0.1607 0.108 Uiso 1 1 calc R .
C45 C -1.6171(9) 0.2012(8) -0.0802(7) 0.096(3) Uani 1 1 d . .
H45A H -1.5669 0.2803 -0.0678 0.116 Uiso 1 1 calc R .
H45B H -1.7077 0.1837 -0.1208 0.116 Uiso 1 1 calc R .
C39 C -1.3817(9) 0.6360(8) 0.4868(7) 0.096(3) Uani 1 1 d . U
H39A H -1.4232 0.6379 0.4170 0.144 Uiso 1 1 calc GR .
H39B H -1.3301 0.7112 0.5309 0.144 Uiso 1 1 calc GR .
H39C H -1.4459 0.5975 0.5069 0.144 Uiso 1 1 calc GR .
C38 C -1.2998(10) 0.5778(9) 0.4952(7) 0.104(3) Uani 1 1 d . U
H38A H -1.3564 0.5005 0.4556 0.125 Uiso 1 1 calc R .
H38B H -1.2495 0.6088 0.4603 0.125 Uiso 1 1 calc R .
C30 C -0.8941(7) 0.1826(6) 0.0202(5) 0.0611(18) Uani 1 1 d . .
H30A H -0.9269 0.2029 -0.0424 0.092 Uiso 1 1 calc GR .
H30B H -0.9317 0.1025 0.0061 0.092 Uiso 1 1 calc GR .
H30C H -0.8020 0.2101 0.0489 0.092 Uiso 1 1 calc GR .
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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 '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
Cu4 Cu2 Cu6 70.23(2) . .
Cu1 Cu2 Cu6 116.65(3) . .
Cu1 Cu2 Cu4 56.74(2) . .
Cu3 Cu2 Cu6 64.34(2) . .
Cu3 Cu2 Cu4 62.27(2) . .
Cu3 Cu2 Cu1 61.86(2) . .
C17 Cu2 Cu6 48.61(13) 2_366 .
C17 Cu2 Cu4 98.10(13) 2_366 .
C17 Cu2 Cu1 154.55(14) 2_366 .
C17 Cu2 Cu3 112.43(13) 2_366 .
C17 Cu2 C1 144.65(18) 2_366 .
C17 Cu2 C4 108.9(2) 2_366 .
C17 Cu2 C18 38.63(19) 2_366 2_366
C1 Cu2 Cu6 166.73(13) . .
C1 Cu2 Cu4 102.94(15) . .
C1 Cu2 Cu1 51.76(14) . .
C1 Cu2 Cu3 102.48(13) . .
C1 Cu2 C4 89.2(2) . .
C1 Cu2 C18 112.39(19) . 2_366
C4 Cu2 Cu6 83.23(14) . .
C4 Cu2 Cu4 111.94(13) . .
C4 Cu2 Cu1 86.49(14) . .
C4 Cu2 Cu3 49.76(13) . .
C18 Cu2 Cu6 79.64(13) 2_366 .
C18 Cu2 Cu4 91.05(13) 2_366 .
C18 Cu2 Cu1 128.95(14) 2_366 .
C18 Cu2 Cu3 140.28(12) 2_366 .
C18 Cu2 C4 144.5(2) 2_366 .
Cu2 Cu6 Cu4 53.94(2) . .
Cu2 Cu6 Cu5 95.54(3) . .
Cu2 Cu6 Cu3 53.77(2) . .
Cu6 Cu6 Cu2 100.33(3) 2_366 .
Cu6 Cu6 Cu4 51.78(2) 2_366 .
Cu6 Cu6 Cu5 56.76(2) 2_366 .
Cu6 Cu6 Cu5 66.63(3) 2_366 2_366
Cu6 Cu6 Cu3 97.93(3) 2_366 .
Cu4 Cu6 Cu2 155.14(3) 2_366 .
Cu4 Cu6 Cu6 75.83(3) 2_366 2_366
Cu4 Cu6 Cu4 127.61(2) 2_366 .
Cu4 Cu6 Cu5 102.24(3) 2_366 .
Cu4 Cu6 Cu5 61.51(2) 2_366 2_366
Cu4 Cu6 Cu3 150.59(3) 2_366 .
Cu5 Cu6 Cu2 94.19(2) 2_366 .
Cu5 Cu6 Cu4 51.711(19) . .
Cu5 Cu6 Cu4 93.58(3) 2_366 .
Cu5 Cu6 Cu5 123.39(2) 2_366 .
Cu5 Cu6 Cu3 142.72(3) 2_366 .
Cu5 Cu6 Cu3 53.17(2) . .
Cu3 Cu6 Cu4 53.63(2) . .
C20 Cu6 Cu2 151.03(13) . .
C20 Cu6 Cu6 93.05(14) . 2_366
C20 Cu6 Cu4 121.81(14) . .
C20 Cu6 Cu4 53.35(13) . 2_366
C20 Cu6 Cu5 70.56(14) . .
C20 Cu6 Cu5 114.73(13) . 2_366
C20 Cu6 Cu3 99.19(13) . .
C17 Cu6 Cu2 49.32(14) 2_366 .
C17 Cu6 Cu6 101.76(14) 2_366 2_366
C17 Cu6 Cu4 106.77(14) 2_366 2_366
C17 Cu6 Cu4 86.14(15) 2_366 .
C17 Cu6 Cu5 52.46(13) 2_366 2_366
C17 Cu6 Cu5 137.78(15) 2_366 .
C17 Cu6 Cu3 102.64(14) 2_366 .
C17 Cu6 C20 151.5(2) 2_366 .
Cu2 Cu4 Cu6 55.83(2) . .
Cu2 Cu4 Cu3 55.73(2) . .
Cu6 Cu4 Cu2 102.61(3) 2_366 .
Cu6 Cu4 Cu6 52.40(2) 2_366 .
Cu6 Cu4 Cu5 59.73(2) 2_366 .
Cu6 Cu4 Cu3 101.54(3) 2_366 .
Cu5 Cu4 Cu2 102.13(3) . .
Cu5 Cu4 Cu6 57.84(2) . .
Cu5 Cu4 Cu3 56.64(2) . .
Cu1 Cu4 Cu2 60.15(2) . .
Cu1 Cu4 Cu6 159.73(3) . 2_366
Cu1 Cu4 Cu6 107.37(3) . .
Cu1 Cu4 Cu5 110.81(3) . .
Cu1 Cu4 Cu3 60.67(2) . .
Cu3 Cu4 Cu6 57.14(2) . .
C20 Cu4 Cu2 88.94(14) 2_366 .
C20 Cu4 Cu6 78.04(14) 2_366 .
C20 Cu4 Cu6 52.80(13) 2_366 2_366
C20 Cu4 Cu5 112.41(13) 2_366 .
C20 Cu4 Cu1 131.00(13) 2_366 .
C20 Cu4 Cu3 132.98(14) 2_366 .
C12 Cu4 Cu2 113.11(14) . .
C12 Cu4 Cu6 139.18(13) . 2_366
C12 Cu4 Cu6 139.32(14) . .
C12 Cu4 Cu5 92.90(14) . .
C12 Cu4 Cu1 53.61(13) . .
C12 Cu4 Cu3 83.77(14) . .
C12 Cu4 C20 142.5(2) . 2_366
Cu6 Cu5 Cu6 56.61(2) 2_366 .
Cu6 Cu5 Cu4 58.76(2) 2_366 .
Cu4 Cu5 Cu6 70.45(2) . .
Cu3 Cu5 Cu6 63.42(2) . .
Cu3 Cu5 Cu6 105.92(3) . 2_366
Cu3 Cu5 Cu4 63.45(2) . .
Cu3 Cu5 C18 145.23(13) . .
C9 Cu5 Cu6 112.04(15) . .
C9 Cu5 Cu6 154.25(14) . 2_366
C9 Cu5 Cu4 96.26(14) . .
C9 Cu5 Cu3 52.19(14) . .
C9 Cu5 C17 151.59(19) . .
C9 Cu5 C18 127.32(17) . .
C17 Cu5 Cu6 51.99(13) . 2_366
C17 Cu5 Cu6 93.66(14) . .
C17 Cu5 Cu4 103.91(13) . .
C17 Cu5 Cu3 156.07(14) . .
C17 Cu5 C18 34.52(18) . .
C18 Cu5 Cu6 93.76(11) . .
C18 Cu5 Cu6 78.21(11) . 2_366
C18 Cu5 Cu4 136.18(11) . .
Cu2 Cu1 Cu3 57.23(2) . .
Cu4 Cu1 Cu2 63.11(2) . .
Cu4 Cu1 Cu3 62.93(2) . .
S1 Cu1 Cu2 140.35(5) . .
S1 Cu1 Cu4 151.00(5) . .
S1 Cu1 Cu3 111.10(5) . .
C1 Cu1 Cu2 52.06(14) . .
C1 Cu1 Cu4 108.99(13) . .
C1 Cu1 Cu3 98.84(15) . .
C1 Cu1 S1 99.93(14) . .
C1 Cu1 C12 157.47(19) . .
C12 Cu1 Cu2 115.41(13) . .
C12 Cu1 Cu4 52.98(13) . .
C12 Cu1 Cu3 84.87(14) . .
C12 Cu1 S1 99.38(13) . .
Cu2 Cu3 Cu6 61.90(2) . .
Cu2 Cu3 Cu4 62.01(2) . .
Cu2 Cu3 Cu5 109.88(3) . .
Cu2 Cu3 Cu1 60.90(2) . .
Cu4 Cu3 Cu6 69.23(2) . .
Cu5 Cu3 Cu6 63.41(2) . .
Cu5 Cu3 Cu4 59.91(2) . .
Cu5 Cu3 Cu1 109.92(3) . .
Cu1 Cu3 Cu6 113.82(3) . .
Cu1 Cu3 Cu4 56.39(2) . .
C9 Cu3 Cu2 155.64(15) . .
C9 Cu3 Cu6 112.06(14) . .
C9 Cu3 Cu4 93.64(14) . .
C9 Cu3 Cu5 52.21(13) . .
C9 Cu3 Cu1 106.45(15) . .
C4 Cu3 Cu2 59.43(14) . .
C4 Cu3 Cu6 86.50(15) . .
C4 Cu3 Cu4 121.33(15) . .
C4 Cu3 Cu5 148.00(16) . .
C4 Cu3 Cu1 91.41(16) . .
C4 Cu3 C9 144.8(2) . .
C43 S1 Cu1 112.2(2) . .
C46 S1 Cu1 112.0(2) . .
C46 S1 C43 92.0(3) . .
H31A C31 H31B 107.5 . .
C9 C31 H31A 108.4 . .
C9 C31 H31B 108.4 . .
C32 C31 H31A 108.4 . .
C32 C31 H31B 108.4 . .
C32 C31 C9 115.3(4) . .
Cu3 C9 Cu5 75.60(16) . .
C31 C9 Cu5 113.2(3) . .
C31 C9 Cu3 107.5(4) . .
C10 C9 Cu5 111.0(4) . .
C10 C9 Cu3 120.0(4) . .
C10 C9 C31 121.0(4) . .
Cu6 C20 Cu4 73.85(15) . 2_366
C19 C20 Cu6 134.9(4) . .
C19 C20 Cu4 110.5(3) . 2_366
C21 C20 Cu6 104.7(3) . .
C21 C20 Cu4 104.3(3) . 2_366
C21 C20 C19 116.5(4) . .
C20 C19 C18 124.7(4) . .
C24 C19 C20 117.2(5) . .
C24 C19 C18 118.1(4) . .
C20 C21 H21 117.8 . .
C22 C21 C20 124.5(5) . .
C22 C21 H21 117.8 . .
H34A C34 H34B 107.5 . .
C10 C34 H34A 108.5 . .
C10 C34 H34B 108.5 . .
C35 C34 H34A 108.5 . .
C35 C34 H34B 108.5 . .
C35 C34 C10 115.1(4) . .
H40A C40 H40B 107.9 . .
C18 C40 H40A 109.3 . .
C18 C40 H40B 109.3 . .
C18 C40 C41 111.7(4) . .
C41 C40 H40A 109.3 . .
C41 C40 H40B 109.3 . .
C9 C10 C34 120.6(5) . .
C9 C10 C11 123.9(4) . .
C11 C10 C34 115.4(5) . .
C14 C13 H13 118.2 . .
C14 C13 C12 123.6(5) . .
C12 C13 H13 118.2 . .
C11 C16 H16 118.5 . .
C15 C16 H16 118.5 . .
C15 C16 C11 123.0(5) . .
Cu6 C17 Cu2 82.07(18) 2_366 2_366
Cu6 C17 Cu5 75.55(16) 2_366 .
Cu5 C17 Cu2 135.7(3) . 2_366
C18 C17 Cu2 76.3(3) . 2_366
C18 C17 Cu6 131.2(4) . 2_366
C18 C17 Cu5 90.4(3) . .
C18 C17 C37 118.5(4) . .
C37 C17 Cu2 105.7(3) . 2_366
C37 C17 Cu6 109.3(4) . 2_366
C37 C17 Cu5 117.6(4) . .
Cu1 C1 Cu2 76.18(16) . .
C2 C1 Cu2 95.1(4) . .
C2 C1 Cu1 123.4(4) . .
C2 C1 C25 119.8(4) . .
C25 C1 Cu2 123.9(3) . .
C25 C1 Cu1 110.4(4) . .
C13 C14 H14 120.8 . .
C15 C14 C13 118.4(5) . .
C15 C14 H14 120.8 . .
Cu3 C4 Cu2 70.81(16) . .
C3 C4 Cu2 92.3(3) . .
C3 C4 Cu3 135.8(4) . .
C5 C4 Cu2 140.3(4) . .
C5 C4 Cu3 99.2(4) . .
C5 C4 C3 117.5(5) . .
Cu4 C12 Cu1 73.41(16) . .
C13 C12 Cu4 100.1(3) . .
C13 C12 Cu1 110.0(3) . .
C13 C12 C11 116.9(5) . .
C11 C12 Cu4 119.9(3) . .
C11 C12 Cu1 126.4(4) . .
Cu2 C18 Cu5 107.75(19) 2_366 .
C19 C18 Cu2 103.1(3) . 2_366
C19 C18 Cu5 81.4(3) . .
C19 C18 C40 114.5(4) . .
C40 C18 Cu2 114.8(3) . 2_366
C40 C18 Cu5 128.2(3) . .
C17 C18 Cu2 65.1(3) . 2_366
C17 C18 Cu5 55.1(2) . .
C17 C18 C19 123.1(4) . .
C17 C18 C40 120.8(5) . .
C16 C11 C10 117.4(4) . .
C16 C11 C12 117.9(5) . .
C12 C11 C10 124.7(5) . .
H26A C26 H26B 107.7 . .
C25 C26 H26A 108.8 . .
C25 C26 H26B 108.8 . .
C25 C26 C27 113.6(5) . .
C27 C26 H26A 108.8 . .
C27 C26 H26B 108.8 . .
C16 C15 C14 120.2(6) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C1 C2 C3 122.4(4) . .
C1 C2 C28 122.5(5) . .
C3 C2 C28 114.9(5) . .
C19 C24 H24 118.3 . .
C23 C24 C19 123.5(5) . .
C23 C24 H24 118.3 . .
C4 C3 C2 122.3(5) . .
C8 C3 C4 117.8(6) . .
C8 C3 C2 119.6(5) . .
C31 C32 H32A 109.3 . .
C31 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C33 C32 C31 111.4(5) . .
C33 C32 H32A 109.3 . .
C33 C32 H32B 109.3 . .
C1 C25 H25A 108.3 . .
C1 C25 H25B 108.3 . .
C26 C25 C1 115.9(4) . .
C26 C25 H25A 108.3 . .
C26 C25 H25B 108.3 . .
H25A C25 H25B 107.4 . .
H29A C29 H29B 107.8 . .
C28 C29 H29A 109.0 . .
C28 C29 H29B 109.0 . .
C28 C29 C30 112.9(5) . .
C30 C29 H29A 109.0 . .
C30 C29 H29B 109.0 . .
C21 C22 H22 121.1 . .
C23 C22 C21 117.9(6) . .
C23 C22 H22 121.1 . .
C4 C5 H5 118.5 . .
C6 C5 C4 123.0(6) . .
C6 C5 H5 118.5 . .
C2 C28 H28A 108.8 . .
C2 C28 H28B 108.8 . .
C29 C28 C2 113.7(5) . .
C29 C28 H28A 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C24 C23 C22 120.4(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 C36 110.9(5) . .
H35A C35 H35B 108.0 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C40 C41 H41A 108.8 . .
C40 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
C42 C41 C40 113.9(5) . .
C42 C41 H41A 108.8 . .
C42 C41 H41B 108.8 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C17 C37 H37A 106.9 . .
C17 C37 H37B 106.9 . .
H37A C37 H37B 106.7 . .
C38 C37 C17 121.8(6) . .
C38 C37 H37A 106.9 . .
C38 C37 H37B 106.9 . .
C5 C6 H6 120.6 . .
C7 C6 C5 118.7(6) . .
C7 C6 H6 120.6 . .
C3 C8 H8 119.0 . .
C7 C8 C3 122.1(6) . .
C7 C8 H8 119.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
S1 C43 H43A 110.5 . .
S1 C43 H43B 110.5 . .
H43A C43 H43B 108.7 . .
C44 C43 S1 106.2(5) . .
C44 C43 H43A 110.5 . .
C44 C43 H43B 110.5 . .
S1 C46 H46A 110.0 . .
S1 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C45 C46 S1 108.5(5) . .
C45 C46 H46A 110.0 . .
C45 C46 H46B 110.0 . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.8(6) . .
C8 C7 H7 119.6 . .
C43 C44 H44A 109.8 . .
C43 C44 H44B 109.8 . .
H44A C44 H44B 108.2 . .
C45 C44 C43 109.4(7) . .
C45 C44 H44A 109.8 . .
C45 C44 H44B 109.8 . .
C46 C45 C44 106.1(8) . .
C46 C45 H45A 110.5 . .
C46 C45 H45B 110.5 . .
C44 C45 H45A 110.5 . .
C44 C45 H45B 110.5 . .
H45A C45 H45B 108.7 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
C37 C38 C39 122.3(8) . .
C37 C38 H38A 106.7 . .
C37 C38 H38B 106.7 . .
C39 C38 H38A 106.7 . .
C39 C38 H38B 106.7 . .
H38A C38 H38B 106.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 Cu6 2.6654(8) .
Cu2 Cu4 2.6044(8) .
Cu2 Cu1 2.5329(8) .
Cu2 Cu3 2.4374(8) .
Cu2 C17 2.041(5) 2_366
Cu2 C1 2.057(5) .
Cu2 C4 2.222(5) .
Cu2 C18 2.187(5) 2_366
Cu6 Cu6 2.4773(11) 2_366
Cu6 Cu4 3.0318(9) .
Cu6 Cu4 2.4566(8) 2_366
Cu6 Cu5 2.4814(8) 2_366
Cu6 Cu5 2.7235(8) .
Cu6 Cu3 2.7236(8) .
Cu6 C20 2.037(5) .
Cu6 C17 2.019(4) 2_366
Cu4 Cu6 2.4566(8) 2_366
Cu4 Cu5 2.5252(8) .
Cu4 Cu1 2.4419(8) .
Cu4 Cu3 2.6107(8) .
Cu4 C20 2.052(4) 2_366
Cu4 C12 2.034(5) .
Cu5 Cu6 2.4815(8) 2_366
Cu5 Cu3 2.4377(8) .
Cu5 C9 1.989(5) .
Cu5 C17 2.032(5) .
Cu5 C18 2.479(5) .
Cu1 Cu3 2.5561(9) .
Cu1 S1 2.3138(14) .
Cu1 C1 2.049(5) .
Cu1 C12 2.051(5) .
Cu3 C9 1.988(5) .
Cu3 C4 1.970(5) .
S1 C43 1.836(6) .
S1 C46 1.814(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C9 1.542(7) .
C31 C32 1.533(7) .
C9 C10 1.359(7) .
C20 Cu4 2.052(4) 2_366
C20 C19 1.436(7) .
C20 C21 1.404(7) .
C19 C18 1.512(7) .
C19 C24 1.409(7) .
C21 H21 0.9500 .
C21 C22 1.385(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C10 1.524(6) .
C34 C35 1.513(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C18 1.524(6) .
C40 C41 1.544(7) .
C10 C11 1.505(7) .
C13 H13 0.9500 .
C13 C14 1.378(8) .
C13 C12 1.420(7) .
C16 H16 0.9500 .
C16 C11 1.403(7) .
C16 C15 1.374(8) .
C17 Cu2 2.041(5) 2_366
C17 Cu6 2.019(4) 2_366
C17 C18 1.405(7) .
C17 C37 1.547(8) .
C1 C2 1.368(8) .
C1 C25 1.516(7) .
C14 H14 0.9500 .
C14 C15 1.378(8) .
C4 C3 1.429(7) .
C4 C5 1.402(8) .
C12 C11 1.426(7) .
C18 Cu2 2.187(4) 2_366
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C25 1.514(8) .
C26 C27 1.515(7) .
C15 H15 0.9500 .
C2 C3 1.495(8) .
C2 C28 1.516(7) .
C24 H24 0.9500 .
C24 C23 1.364(9) .
C3 C8 1.402(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.519(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C28 1.509(8) .
C29 C30 1.533(8) .
C22 H22 0.9500 .
C22 C23 1.368(9) .
C5 H5 0.9500 .
C5 C6 1.375(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C23 H23 0.9500 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.517(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.501(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.347(10) .
C6 H6 0.9500 .
C6 C7 1.372(10) .
C8 H8 0.9500 .
C8 C7 1.367(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.489(12) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C45 1.466(11) .
C7 H7 0.9500 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.486(12) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39 C38 1.479(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
