Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride Removal and Neutron Diffraction Analysis of [Cu7(H){S2C(aza-15-crown-5)}6]
Ping-Kuei Liao; Ching-Shiang Fang; Alison J. Edwards; Samia Kahlal; Jean-Yves Saillard; C. W. Liu; Inorganic Chemistry 51 (2012) 6577–6591; doi:10.1021/ic300135w

data_4329449
_publ_contact_author_address
; 
 Bragg Institute 
 Australian Nuclear Science and Technology Organization
 Locked Bag 2001 
 Kirrawee, N.S.W. 22342
 Australia 
;
_publ_contact_author_email       alison.edwards@ansto.gov.au
_publ_contact_author_fax         '+61 2 97173607'
_publ_contact_author_name        'Alison Edwards'
_publ_contact_author_phone       '+61 2 97177247'
_publ_section_title
;
 Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride
 Removal and Neutron Diffraction Analysis of
 [Cu7(H){S2C(aza-15-crown-5)}6]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6577
_journal_page_last               6591
_journal_paper_doi               10.1021/ic300135w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C66 H121.0 Cu7 N6 O24 S12, C3 H6 O1'
_chemical_formula_sum            'C69 H127 Cu7 N6 O25 S12'
_chemical_formula_weight         2266.89
_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   difmap
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
_audit_creation_date             28-03-12
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2012-03-28 # Formatted by publCIF
;
_cell_angle_alpha                92.501(5)
_cell_angle_beta                 102.428(4)
_cell_angle_gamma                97.251(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8261(11)
_cell_length_b                   15.6281(13)
_cell_length_c                   22.2911(18)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.47
_cell_volume                     4653.6(7)
_computing_cell_refinement       'not applicable'
_computing_data_collection
;
MAATEL software for control of the instrument KOALA
;
_computing_data_reduction
;
LAUE1234 (Piltz R.O. 2011)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'not applicable'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5
_diffrn_measured_fraction_theta_full 0.703
_diffrn_measured_fraction_theta_max 0.669
_diffrn_measurement_device       KOALA
_diffrn_measurement_device_type  'Laue neutron image plate'
_diffrn_measurement_method       Laue
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'nuclear reactor'
_diffrn_radiation_type           'polychromatic neutron beam - reactor source'
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_av_R_equivalents  0.115
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56643
_diffrn_reflns_theta_full        25.128
_diffrn_reflns_theta_max         36.
_diffrn_reflns_theta_min         2.857
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       tablet
_exptl_crystal_F_000             578
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.2
_exptl_crystal_size_min          1.0
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1520
_refine_ls_shift/su_max          0.0000907
_refine_ls_shift/su_mean         0.0000105
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 6.99 0.115 1.53 3.96 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1369
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1270
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4962
_reflns_number_total             12749
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.1309
_oxford_refine_ls_scale          0.3272(19)
_oxford_reflns_number_all        4962
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic300135w_si_002_4.cif
_cod_data_source_block           6H(neutron)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4329449
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT CU   (    1 ,X'S,U'S) UNTIL H(1) O(1,X'S,U[ISO])  UNTIL H    (  693 ) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
DISTANCE 0.0,0.01=MEAN 
CONT  C ( 2 ) TO  C ( 3 ) 
CONT  C ( 4 ) TO  C ( 5 ) 
CONT  C ( 6 ) TO  C ( 7 ) 
CONT  C ( 8 ) TO  C ( 9 ) 
CONT  C ( 10 ) TO  C ( 11 ) 
CONT  C ( 13 ) TO  C ( 14 ) 
CONT  C ( 15 ) TO  C ( 16 ) 
CONT  C ( 17 ) TO  C ( 18 ) 
CONT  C ( 170 ) TO  C ( 18 ) 
CONT  C ( 19 ) TO  C ( 20 ) 
CONT  C ( 21 ) TO  C ( 22 ) 
CONT  C ( 24 ) TO  C ( 25 ) 
CONT  C ( 26 ) TO  C ( 27 ) 
CONT  C ( 28 ) TO  C ( 29 ) 
CONT  C ( 30 ) TO  C ( 31 ) 
CONT  C ( 32 ) TO  C ( 33 ) 
CONT  C ( 35 ) TO  C ( 36 ) 
CONT  C ( 37 ) TO  C ( 38 ) 
CONT  C ( 39 ) TO  C ( 40 ) 
CONT  C ( 41 ) TO  C ( 42 ) 
CONT  C ( 43 ) TO  C ( 44 ) 
CONT  C ( 46 ) TO  C ( 47 ) 
CONT  C ( 48 ) TO  C ( 49 ) 
CONT  C ( 50 ) TO  C ( 51 ) 
CONT  C ( 52 ) TO  C ( 53 ) 
CONT  C ( 54 ) TO  C ( 55 ) 
CONT  C ( 57 ) TO  C ( 58 ) 
CONT  C ( 59 ) TO  C ( 60 ) 
CONT  C ( 61 ) TO  C ( 62 ) 
CONT  C ( 63 ) TO  C ( 64 ) 
CONT  C ( 65 ) TO  C ( 66 ) 
DISTANCE 0.0,0.01=MEAN 
CONT  O ( 1 ) TO  C ( 3 ) 
CONT  O ( 1 ) TO  C ( 4 ) 
CONT  C ( 5 ) TO  O ( 2 ) 
CONT  C ( 6 ) TO  O ( 2 ) 
CONT  C ( 7 ) TO  O ( 3 ) 
CONT  C ( 8 ) TO  O ( 3 ) 
CONT  C ( 9 ) TO  O ( 4 ) 
CONT  C ( 10 ) TO  O ( 4 ) 
CONT  O ( 5 ) TO  C ( 14 ) 
CONT  O ( 5 ) TO  C ( 15 ) 
CONT  C ( 16 ) TO  O ( 6 ) 
CONT  C ( 17 ) TO  O ( 6 ) 
CONT  C ( 170 ) TO  O ( 6 ) 
CONT  C ( 18 ) TO  O ( 7 ) 
CONT  C ( 19 ) TO  O ( 7 ) 
CONT  C ( 20 ) TO  O ( 8 ) 
CONT  C ( 21 ) TO  O ( 8 ) 
CONT  O ( 9 ) TO  C ( 25 ) 
CONT  O ( 9 ) TO  C ( 26 ) 
CONT  C ( 27 ) TO  O ( 10 ) 
CONT  C ( 28 ) TO  O ( 10) 
CONT  C ( 29 ) TO  O ( 11) 
CONT  C ( 30 ) TO  O ( 11) 
CONT  C ( 31 ) TO  O ( 12) 
CONT  C ( 32 ) TO  O (12 ) 
CONT  O ( 13 ) TO  C ( 36 ) 
CONT  O ( 13 ) TO  C ( 37 ) 
CONT  C ( 38 ) TO  O ( 14 ) 
CONT  C ( 39 ) TO  O ( 14 ) 
CONT  C ( 40 ) TO  O ( 15 ) 
CONT  C ( 41 ) TO  O ( 15 ) 
CONT  C ( 42 ) TO  O ( 16 ) 
CONT  C ( 43 ) TO  O ( 16 ) 
CONT  O ( 171 ) TO  C ( 47 ) 
CONT  O ( 171 ) TO  C ( 48 ) 
CONT  O ( 170 ) TO  C ( 47 ) 
CONT  O ( 170 ) TO  C ( 48 ) 
CONT  C ( 49 ) TO  O (18 ) 
CONT  C ( 50 ) TO  O (18 ) 
CONT  C ( 51 ) TO  O (19 ) 
CONT  C ( 52 ) TO  O (19 ) 
CONT  C ( 53 ) TO  O (20 ) 
CONT  C ( 54 ) TO  O (20 ) 
CONT  O ( 21 ) TO  C ( 58 ) 
CONT  O ( 21 ) TO  C ( 59) 
CONT  C ( 60 ) TO  O ( 22 ) 
CONT  C ( 61 ) TO  O ( 22 ) 
CONT  C ( 62 ) TO  O ( 23 ) 
CONT  C ( 63 ) TO  O ( 23 ) 
CONT  C ( 65 ) TO  O ( 24 ) 
CONT  C ( 65 ) TO  O ( 24 ) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(21) TO C ( 2) TO N(1) 
CONT H(21) TO C ( 2) TO C(3) 
CONT H(22) TO C ( 2) TO N(1) 
CONT H(22) TO C ( 2) TO C(3) 
ANGLE 109.54, 2.0 = 
CONT H(21) TO C ( 2) TO H(22) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(32) TO C ( 3) TO C(2) 
CONT H(32) TO C ( 3) TO O(1) 
CONT H(31) TO C ( 3) TO C(2) 
CONT H(31) TO C ( 3) TO O(1) 
ANGLE 109.54, 2.0 = 
CONT H(32) TO C ( 3) TO H(31) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(42) TO C ( 4) TO O(1) 
CONT H(42) TO C ( 4) TO C(5) 
CONT H(41) TO C ( 4) TO O(1) 
CONT H(41) TO C ( 4) TO C(5) 
ANGLE 109.54, 2.0 = 
CONT H(42) TO C ( 4) TO H(41) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(51) TO C ( 5) TO C(4) 
CONT H(51) TO C ( 5) TO O(2) 
CONT H(52) TO C ( 5) TO C(4) 
CONT H(52) TO C ( 5) TO O(2) 
ANGLE 109.54, 2.0 = 
CONT H(51) TO C ( 5) TO H(52) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(62) TO C ( 6) TO O(2) 
CONT H(62) TO C ( 6) TO C(7) 
CONT H(61) TO C ( 6) TO O(2) 
CONT H(61) TO C ( 6) TO C(7) 
ANGLE 109.54, 2.0 = 
CONT H(62) TO C ( 6) TO H(61) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(71) TO C ( 7) TO C(6) 
CONT H(71) TO C ( 7) TO O(3) 
CONT H(72) TO C ( 7) TO C(6) 
CONT H(72) TO C ( 7) TO O(3) 
ANGLE 109.54, 2.0 = 
CONT H(71) TO C ( 7) TO H(72) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(82) TO C ( 8) TO O(3) 
CONT H(82) TO C ( 8) TO C(9) 
CONT H(81) TO C ( 8) TO O(3) 
CONT H(81) TO C ( 8) TO C(9) 
ANGLE 109.54, 2.0 = 
CONT H(82) TO C ( 8) TO H(81) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(91) TO C ( 9) TO C(8) 
CONT H(91) TO C ( 9) TO O(4) 
CONT H(92) TO C ( 9) TO C(8) 
CONT H(92) TO C ( 9) TO O(4) 
ANGLE 109.54, 2.0 = 
CONT H(91) TO C ( 9) TO H(92) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(102) TO C ( 10) TO O(4) 
CONT H(102) TO C ( 10) TO C(11) 
CONT H(101) TO C ( 10) TO O(4) 
CONT H(101) TO C ( 10) TO C(11) 
ANGLE 109.54, 2.0 = 
CONT H(102) TO C ( 10) TO H(101) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(112) TO C ( 11) TO C(10) 
CONT H(112) TO C ( 11) TO N(1) 
CONT H(111) TO C ( 11) TO C(10) 
CONT H(111) TO C ( 11) TO N(1) 
ANGLE 109.54, 2.0 = 
CONT H(112) TO C ( 11) TO H(111) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(131) TO C ( 13) TO N(2) 
CONT H(131) TO C ( 13) TO C(14) 
CONT H(132) TO C ( 13) TO N(2) 
CONT H(132) TO C ( 13) TO C(14) 
ANGLE 109.54, 2.0 = 
CONT H(131) TO C ( 13) TO H(132) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(142) TO C ( 14) TO C(13) 
CONT H(142) TO C ( 14) TO O(5) 
CONT H(141) TO C ( 14) TO C(13) 
CONT H(141) TO C ( 14) TO O(5) 
ANGLE 109.54, 2.0 = 
CONT H(142) TO C ( 14) TO H(141) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(151) TO C ( 15) TO O(5) 
CONT H(151) TO C ( 15) TO C(16) 
CONT H(152) TO C ( 15) TO O(5) 
CONT H(152) TO C ( 15) TO C(16) 
ANGLE 109.54, 2.0 = 
CONT H(151) TO C ( 15) TO H(152) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(162) TO C ( 16) TO C(15) 
CONT H(162) TO C ( 16) TO O(6) 
CONT H(161) TO C ( 16) TO C(15) 
CONT H(161) TO C ( 16) TO O(6) 
ANGLE 109.54, 2.0 = 
CONT H(162) TO C ( 16) TO H(161) 
ANGLE 109.54, 2.0 = 
CONT O(6) TO C ( 17) TO H(171) 
CONT C(18) TO C ( 17) TO H(171) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(181) TO C ( 18) TO C(17) 
CONT H(181) TO C ( 18) TO O(7) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(192) TO C ( 19) TO O(7) 
CONT H(192) TO C ( 19) TO C(20) 
CONT H(191) TO C ( 19) TO O(7) 
CONT H(191) TO C ( 19) TO C(20) 
ANGLE 109.54, 2.0 = 
CONT H(192) TO C ( 19) TO H(191) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(201) TO C ( 20) TO C(19) 
CONT H(201) TO C ( 20) TO O(8) 
CONT H(202) TO C ( 20) TO C(19) 
CONT H(202) TO C ( 20) TO O(8) 
ANGLE 109.54, 2.0 = 
CONT H(201) TO C ( 20) TO H(202) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(212) TO C ( 21) TO O(8) 
CONT H(212) TO C ( 21) TO C(22) 
CONT H(211) TO C ( 21) TO O(8) 
CONT H(211) TO C ( 21) TO C(22) 
ANGLE 109.54, 2.0 = 
CONT H(212) TO C ( 21) TO H(211) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(221) TO C ( 22) TO C(21) 
CONT H(221) TO C ( 22) TO N(2) 
CONT H(222) TO C ( 22) TO C(21) 
CONT H(222) TO C ( 22) TO N(2) 
ANGLE 109.54, 2.0 = 
CONT H(221) TO C ( 22) TO H(222) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(242) TO C ( 24) TO N(3) 
CONT H(242) TO C ( 24) TO C(25) 
CONT H(241) TO C ( 24) TO N(3) 
CONT H(241) TO C ( 24) TO C(25) 
ANGLE 109.54, 2.0 = 
CONT H(242) TO C ( 24) TO H(241) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(252) TO C ( 25) TO C(24) 
CONT H(252) TO C ( 25) TO O(9) 
CONT H(251) TO C ( 25) TO C(24) 
CONT H(251) TO C ( 25) TO O(9) 
ANGLE 109.54, 2.0 = 
CONT H(252) TO C ( 25) TO H(251) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(261) TO C ( 26) TO O(9) 
CONT H(261) TO C ( 26) TO C(27) 
CONT H(262) TO C ( 26) TO O(9) 
CONT H(262) TO C ( 26) TO C(27) 
ANGLE 109.54, 2.0 = 
CONT H(261) TO C ( 26) TO H(262) 
CONT H(271) TO C ( 27) TO H(272) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(271) TO C ( 27) TO C(26) 
CONT H(271) TO C ( 27) TO O(10) 
CONT H(272) TO C ( 27) TO C(26) 
CONT H(272) TO C ( 27) TO O(10) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(281) TO C ( 28) TO C(29) 
CONT H(281) TO C ( 28) TO O(10) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(291) TO C ( 29) TO C(28) 
CONT H(291) TO C ( 29) TO O(11) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(312) TO C ( 31) TO C(30) 
CONT H(312) TO C ( 31) TO O(12) 
CONT H(311) TO C ( 31) TO C(30) 
CONT H(311) TO C ( 31) TO O(12) 
ANGLE 109.54, 2.0 = 
CONT H(312) TO C ( 31) TO H(311) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(321) TO C ( 32) TO O(12) 
CONT H(321) TO C ( 32) TO C(33) 
CONT H(322) TO C ( 32) TO O(12) 
CONT H(322) TO C ( 32) TO C(33) 
ANGLE 109.54, 2.0 = 
CONT H(321) TO C ( 32) TO H(322) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(332) TO C ( 33) TO C(32) 
CONT H(332) TO C ( 33) TO N(3) 
CONT H(331) TO C ( 33) TO C(32) 
CONT H(331) TO C ( 33) TO N(3) 
ANGLE 109.54, 2.0 = 
CONT H(332) TO C ( 33) TO H(331) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(351) TO C ( 35) TO N(4) 
CONT H(351) TO C ( 35) TO C(36) 
CONT H(352) TO C ( 35) TO N(4) 
CONT H(352) TO C ( 35) TO C(36) 
ANGLE 109.54, 2.0 = 
CONT H(351) TO C ( 35) TO H(352) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(362) TO C ( 36) TO C(35) 
CONT H(362) TO C ( 36) TO O(13) 
CONT H(361) TO C ( 36) TO C(35) 
CONT H(361) TO C ( 36) TO O(13) 
ANGLE 109.54, 2.0 = 
CONT H(362) TO C ( 36) TO H(361) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(371) TO C ( 37) TO O(13) 
CONT H(371) TO C ( 37) TO C(38) 
CONT H(372) TO C ( 37) TO O(13) 
CONT H(372) TO C ( 37) TO C(38) 
ANGLE 109.54, 2.0 = 
CONT H(371) TO C ( 37) TO H(372) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(382) TO C ( 38) TO C(37) 
CONT H(382) TO C ( 38) TO O(14) 
CONT H(381) TO C ( 38) TO C(37) 
CONT H(381) TO C ( 38) TO O(14) 
ANGLE 109.54, 2.0 = 
CONT H(382) TO C ( 38) TO H(381) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(391) TO C ( 39) TO O(14) 
CONT H(391) TO C ( 39) TO C(40) 
CONT H(392) TO C ( 39) TO O(14) 
CONT H(392) TO C ( 39) TO C(40) 
ANGLE 109.54, 2.0 = 
CONT H(391) TO C ( 39) TO H(392) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(402) TO C ( 40) TO C(39) 
CONT H(402) TO C ( 40) TO O(15) 
CONT H(401) TO C ( 40) TO C(39) 
CONT H(401) TO C ( 40) TO O(15) 
ANGLE 109.54, 2.0 = 
CONT H(402) TO C ( 40) TO H(401) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(411) TO C ( 41) TO O(15) 
CONT H(411) TO C ( 41) TO C(42) 
CONT H(412) TO C ( 41) TO O(15) 
CONT H(412) TO C ( 41) TO C(42) 
ANGLE 109.54, 2.0 = 
CONT H(411) TO C ( 41) TO H(412) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(422) TO C ( 42) TO C(41) 
CONT H(422) TO C ( 42) TO O(16) 
CONT H(421) TO C ( 42) TO C(41) 
CONT H(421) TO C ( 42) TO O(16) 
ANGLE 109.54, 2.0 = 
CONT H(422) TO C ( 42) TO H(421) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(432) TO C ( 43) TO O(16) 
CONT H(432) TO C ( 43) TO C(44) 
CONT H(431) TO C ( 43) TO O(16) 
CONT H(431) TO C ( 43) TO C(44) 
ANGLE 109.54, 2.0 = 
CONT H(432) TO C ( 43) TO H(431) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(441) TO C ( 44) TO C(43) 
CONT H(441) TO C ( 44) TO N(4) 
CONT H(442) TO C ( 44) TO C(43) 
CONT H(442) TO C ( 44) TO N(4) 
ANGLE 109.54, 2.0 = 
CONT H(441) TO C ( 44) TO H(442) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(462) TO C ( 46) TO N(5) 
CONT H(462) TO C ( 46) TO C(47) 
CONT H(461) TO C ( 46) TO N(5) 
CONT H(461) TO C ( 46) TO C(47) 
ANGLE 109.54, 2.0 = 
CONT H(462) TO C ( 46) TO H(461) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(471) TO C ( 47) TO C(46) 
CONT H(471) TO C ( 47) TO O(170) 
CONT H(471) TO C ( 47) TO O(171) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(492) TO C ( 49) TO C(48) 
CONT H(492) TO C ( 49) TO O(18) 
CONT H(491) TO C ( 49) TO C(48) 
CONT H(491) TO C ( 49) TO O(18) 
ANGLE 109.54, 2.0 = 
CONT H(492) TO C ( 49) TO H(491) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(501) TO C ( 50) TO O(18) 
CONT H(501) TO C ( 50) TO C(51) 
CONT H(502) TO C ( 50) TO O(18) 
CONT H(502) TO C ( 50) TO C(51) 
ANGLE 109.54, 2.0 = 
CONT H(501) TO C ( 50) TO H(502) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(512) TO C ( 51) TO C(50) 
CONT H(512) TO C ( 51) TO O(19) 
CONT H(511) TO C ( 51) TO C(50) 
CONT H(511) TO C ( 51) TO O(19) 
ANGLE 109.54, 2.0 = 
CONT H(512) TO C ( 51) TO H(511) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(521) TO C ( 52) TO O(19) 
CONT H(521) TO C ( 52) TO C(53) 
CONT H(522) TO C ( 52) TO O(19) 
CONT H(522) TO C ( 52) TO C(53) 
ANGLE 109.54, 2.0 = 
CONT H(521) TO C ( 52) TO H(522) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(532) TO C ( 53) TO C(52) 
CONT H(532) TO C ( 53) TO O(20) 
CONT H(531) TO C ( 53) TO C(52) 
CONT H(531) TO C ( 53) TO O(20) 
ANGLE 109.54, 2.0 = 
CONT H(532) TO C ( 53) TO H(531) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(541) TO C ( 54) TO O(20) 
CONT H(541) TO C ( 54) TO C(55) 
CONT H(542) TO C ( 54) TO O(20) 
CONT H(542) TO C ( 54) TO C(55) 
ANGLE 109.54, 2.0 = 
CONT H(541) TO C ( 54) TO H(542) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(552) TO C ( 55) TO C(54) 
CONT H(552) TO C ( 55) TO N(5) 
CONT H(551) TO C ( 55) TO C(54) 
CONT H(551) TO C ( 55) TO N(5) 
ANGLE 109.54, 2.0 = 
CONT H(552) TO C ( 55) TO H(551) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(571) TO C ( 57) TO N(6) 
CONT H(571) TO C ( 57) TO C(58) 
CONT H(572) TO C ( 57) TO N(6) 
CONT H(572) TO C ( 57) TO C(58) 
ANGLE 109.54, 2.0 = 
CONT H(571) TO C ( 57) TO H(572) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(582) TO C ( 58) TO C(57) 
CONT H(582) TO C ( 58) TO O(21) 
CONT H(581) TO C ( 58) TO C(57) 
CONT H(581) TO C ( 58) TO O(21) 
ANGLE 109.54, 2.0 = 
CONT H(582) TO C ( 58) TO H(581) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(591) TO C ( 59) TO O(21) 
CONT H(591) TO C ( 59) TO C(60) 
CONT H(592) TO C ( 59) TO O(21) 
CONT H(592) TO C ( 59) TO C(60) 
ANGLE 109.54, 2.0 = 
CONT H(591) TO C ( 59) TO H(592) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(602) TO C ( 60) TO C(59) 
CONT H(602) TO C ( 60) TO O(22) 
CONT H(601) TO C ( 60) TO C(59) 
CONT H(601) TO C ( 60) TO O(22) 
ANGLE 109.54, 2.0 = 
CONT H(602) TO C ( 60) TO H(601) 
CONT H(611) TO C ( 61) TO H(612) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(612) TO C ( 61) TO O(22) 
CONT H(612) TO C ( 61) TO C(62) 
CONT H(611) TO C ( 61) TO O(22) 
CONT H(611) TO C ( 61) TO C(62) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(621) TO C ( 62) TO C(61) 
CONT H(621) TO C ( 62) TO O(23) 
CONT H(622) TO C ( 62) TO C(61) 
CONT H(622) TO C ( 62) TO O(23) 
ANGLE 109.54, 2.0 = 
CONT H(621) TO C ( 62) TO H(622) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(632) TO C ( 63) TO O(23) 
CONT H(632) TO C ( 63) TO C(64) 
CONT H(631) TO C ( 63) TO O(23) 
CONT H(631) TO C ( 63) TO C(64) 
ANGLE 109.54, 2.0 = 
CONT H(632) TO C ( 63) TO H(631) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(641) TO C ( 64) TO C(63) 
CONT H(641) TO C ( 64) TO O(24) 
CONT H(642) TO C ( 64) TO C(63) 
CONT H(642) TO C ( 64) TO O(24) 
ANGLE 109.54, 2.0 = 
CONT H(641) TO C ( 64) TO H(642) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(652) TO C ( 65) TO O(24) 
CONT H(652) TO C ( 65) TO C(66) 
CONT H(651) TO C ( 65) TO O(24) 
CONT H(651) TO C ( 65) TO C(66) 
ANGLE 109.54, 2.0 = 
CONT H(652) TO C ( 65) TO H(651) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(661) TO C ( 66) TO C(65) 
CONT H(661) TO C ( 66) TO N(6) 
CONT H(662) TO C ( 66) TO C(65) 
CONT H(662) TO C ( 66) TO N(6) 
ANGLE 109.54, 2.0 = 
CONT H(661) TO C ( 66) TO H(662) 
CONT C(67) TO C ( 68) TO H(681) 
CONT C(67) TO C ( 68) TO H(682) 
CONT C(67) TO C ( 68) TO H(683) 
CONT C(67) TO C ( 69) TO H(693) 
CONT C(67) TO C ( 69) TO H(692) 
CONT C(67) TO C ( 69) TO H(691) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(693) TO C ( 69) TO H(692) 
CONT H(693) TO C ( 69) TO H(691) 
CONT H(692) TO C ( 69) TO H(691) 
DIST 0.0,0.02=MEAN 
CONT H(21) TO C ( 2) 
CONT H(22) TO C ( 2) 
CONT H(32) TO C ( 3) 
CONT H(31) TO C ( 3) 
CONT H(42) TO C ( 4) 
CONT H(41) TO C ( 4) 
CONT H(51) TO C ( 5) 
CONT H(52) TO C ( 5) 
CONT H(62) TO C ( 6) 
CONT H(61) TO C ( 6) 
CONT H(71) TO C ( 7) 
CONT H(72) TO C ( 7) 
CONT H(82) TO C ( 8) 
CONT H(81) TO C ( 8) 
CONT H(91) TO C ( 9) 
CONT H(92) TO C ( 9) 
CONT H(102) TO C ( 10) 
CONT H(101) TO C ( 10) 
CONT H(112) TO C ( 11) 
CONT H(111) TO C ( 11) 
CONT H(131) TO C ( 13) 
CONT H(132) TO C ( 13) 
CONT H(142) TO C ( 14) 
CONT H(141) TO C ( 14) 
CONT H(151) TO C ( 15) 
CONT H(152) TO C ( 15) 
CONT H(162) TO C ( 16) 
CONT H(161) TO C ( 16) 
CONT  C ( 17) TO H(171) 
CONT H(181) TO C ( 18) 
CONT H(192) TO C ( 19) 
CONT H(191) TO C ( 19) 
CONT H(201) TO C ( 20) 
CONT H(202) TO C ( 20) 
CONT H(212) TO C ( 21) 
CONT H(211) TO C ( 21) 
CONT H(221) TO C ( 22) 
CONT H(222) TO C ( 22) 
CONT H(242) TO C ( 24) 
CONT H(241) TO C ( 24) 
CONT H(252) TO C ( 25) 
CONT H(251) TO C ( 25) 
CONT H(261) TO C ( 26) 
CONT H(262) TO C ( 26) 
CONT H(271) TO C ( 27) 
CONT H(272) TO C ( 27) 
CONT H(281) TO C ( 28) 
CONT H(291) TO C ( 29) 
CONT H(312) TO C ( 31) 
CONT H(311) TO C ( 31) 
CONT H(321) TO C ( 32) 
CONT H(322) TO C ( 32) 
CONT H(332) TO C ( 33) 
CONT H(331) TO C ( 33) 
CONT H(351) TO C ( 35) 
CONT H(352) TO C ( 35) 
CONT H(362) TO C ( 36) 
CONT H(361) TO C ( 36) 
CONT H(371) TO C ( 37) 
CONT H(372) TO C ( 37) 
CONT H(382) TO C ( 38) 
CONT H(381) TO C ( 38) 
CONT H(391) TO C ( 39) 
CONT H(392) TO C ( 39) 
CONT H(402) TO C ( 40) 
CONT H(401) TO C ( 40) 
CONT H(411) TO C ( 41) 
CONT H(412) TO C ( 41) 
CONT H(422) TO C ( 42) 
CONT H(421) TO C ( 42) 
CONT H(432) TO C ( 43) 
CONT H(431) TO C ( 43) 
CONT H(441) TO C ( 44) 
CONT H(442) TO C ( 44) 
CONT H(462) TO C ( 46) 
CONT H(461) TO C ( 46) 
CONT H(471) TO C ( 47) 
CONT H(492) TO C ( 49) 
CONT H(491) TO C ( 49) 
CONT H(501) TO C ( 50) 
CONT H(502) TO C ( 50) 
CONT H(512) TO C ( 51) 
CONT H(511) TO C ( 51) 
CONT H(521) TO C ( 52) 
CONT H(522) TO C ( 52) 
CONT H(532) TO C ( 53) 
CONT H(531) TO C ( 53) 
CONT H(541) TO C ( 54) 
CONT H(542) TO C ( 54) 
CONT H(552) TO C ( 55) 
CONT H(551) TO C ( 55) 
CONT H(571) TO C ( 57) 
CONT H(572) TO C ( 57) 
CONT H(582) TO C ( 58) 
CONT H(581) TO C ( 58) 
CONT H(591) TO C ( 59) 
CONT H(592) TO C ( 59) 
CONT H(602) TO C ( 60) 
CONT H(601) TO C ( 60) 
CONT H(612) TO C ( 61) 
CONT H(621) TO C ( 62) 
CONT H(622) TO C ( 62) 
CONT H(621) TO C ( 62) 
CONT H(632) TO C ( 63) 
CONT H(631) TO C ( 63) 
CONT H(641) TO C ( 64) 
CONT H(642) TO C ( 64) 
CONT H(652) TO C ( 65) 
CONT H(651) TO C ( 65) 
CONT H(661) TO C ( 66) 
CONT H(662) TO C ( 66) 
CONT  C ( 68) TO H(681) 
CONT  C ( 68) TO H(682) 
CONT  C ( 68) TO H(683) 
CONT  C ( 69) TO H(693) 
CONT  C ( 69) TO H(692) 
CONT  C ( 69) TO H(691) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END
;