The Reductive Activation of CO2 Across a Ti=Ti Double Bond: Synthetic, Structural, and Mechanistic Studies.
Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F Geoffrey N; Organometallics 34 (2015) 4816–4829; doi:10.1021/acs.organomet.5b00315

data_4086020
_publ_section_title
;
 The Reductive Activation of CO2 Across a Ti=Ti Double Bond: Synthetic,
 Structural, and Mechanistic Studies.
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4816
_journal_page_last               4829
_journal_paper_doi               10.1021/acs.organomet.5b00315
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C53 H92 S2 Si4 Ti2'
_chemical_formula_sum            'C53 H92 S2 Si4 Ti2'
_chemical_formula_weight         1001.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                78.989(3)
_cell_angle_beta                 84.856(3)
_cell_angle_gamma                80.530(3)
_cell_formula_units_Z            10
_cell_length_a                   15.0818(11)
_cell_length_b                   21.0193(15)
_cell_length_c                   46.066(3)
_cell_measurement_reflns_used    100000
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     14113.5(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009) and WinGX (Farrugia, 2012) publication routines
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            203553
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-Scan (Blessing, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5420
_exptl_crystal_preparation       'synthesis as described'
_exptl_crystal_recrystallization_method 'from SiMe4 solution at -35 C'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2866
_refine_ls_number_reflns         64120
_refine_ls_number_restraints     4107
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+14.1840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                50081
_reflns_number_total             64120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00315_si_003.cif
_cod_data_source_block           Compound8.SiMe4
_cod_depositor_comments
;Adding full bibliography for 4086017--4086022.cif.

 Adding full bibliography for 4086017--4086022.cif.
;
_cod_database_code               4086020
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2D(0.033) H3D(0.034) H6D(0.035) H7D(0.035) H9D(0.04) H10A(0.055)
 H10B(0.055) H10C(0.055) H11A(0.061) H11B(0.061) H11C(0.061) H12D(0.04)
 H13A(0.055) H13B(0.055) H13C(0.055) H14A(0.06) H14B(0.06) H14C(0.06)
 H15D(0.039) H16A(0.054) H16B(0.054) H16C(0.054) H17A(0.058) H17B(0.058)
 H17C(0.058) H18D(0.046) H19A(0.072) H19B(0.072) H19C(0.072) H20A(0.076)
 H20B(0.076) H20C(0.076) H21D(0.043) H22A(0.062) H22B(0.062) H22C(0.062)
 H23A(0.074) H23B(0.074) H23C(0.074) H24D(0.04) H25A(0.058) H25B(0.058)
 H25C(0.058) H26A(0.064) H26B(0.064) H26C(0.064) H28D(0.034) H29D(0.033)
 H32D(0.035) H33D(0.035) H35D(0.036) H36A(0.055) H36B(0.055) H36C(0.055)
 H37A(0.051) H37B(0.051) H37C(0.051) H38D(0.04) H39A(0.061) H39B(0.061)
 H39C(0.061) H40A(0.05) H40B(0.05) H40C(0.05) H41D(0.039) H42A(0.06) H42B(0.06)
 H42C(0.06) H43A(0.059) H43B(0.059) H43C(0.059) H44D(0.047) H45A(0.093)
 H45B(0.093) H45C(0.093) H46A(0.08) H46B(0.08) H46C(0.08) H47D(0.049)
 H48A(0.081) H48B(0.081) H48C(0.081) H49A(0.062) H49B(0.062) H49C(0.062)
 H50D(0.053) H51A(0.086) H51B(0.086) H51C(0.086) H52A(0.082) H52B(0.082)
 H52C(0.082) H2B(0.03) H3B(0.029) H6B(0.031) H7B(0.031) H9B(0.069) H10D(0.074)
 H10E(0.074) H10F(0.074) H11D(0.117) H11E(0.117) H11F(0.117) H12B(0.061)
 H13D(0.104) H13E(0.104) H13F(0.104) H14D(0.065) H14E(0.065) H14F(0.065)
 H15B(0.082) H16D(0.161) H16E(0.161) H16F(0.161) H17D(0.131) H17E(0.131)
 H17F(0.131) H18B(0.035) H19D(0.06) H19E(0.06) H19F(0.06) H20D(0.053)
 H20E(0.053) H20F(0.053) H21B(0.036) H22D(0.063) H22E(0.063) H22F(0.063)
 H23D(0.055) H23E(0.055) H23F(0.055) H24B(0.036) H25D(0.058) H25E(0.058)
 H25F(0.058) H26D(0.068) H26E(0.068) H26F(0.068) H28B(0.029) H29B(0.028)
 H32B(0.029) H33B(0.029) H35B(0.034) H36D(0.054) H36E(0.054) H36F(0.054)
 H37D(0.052) H37E(0.052) H37F(0.052) H38B(0.034) H39D(0.049) H39E(0.049)
 H39F(0.049) H40D(0.051) H40E(0.051) H40F(0.051) H41B(0.037) H42D(0.061)
 H42E(0.061) H42F(0.061) H43D(0.048) H43E(0.048) H43F(0.048) H44B(0.042)
 H45D(0.06) H45E(0.06) H45F(0.06) H46D(0.08) H46E(0.08) H46F(0.08) H47B(0.037)
 H48D(0.06) H48E(0.06) H48F(0.06) H49D(0.067) H49E(0.067) H49F(0.067)
 H50B(0.037) H51D(0.05) H51E(0.05) H51F(0.05) H52D(0.062) H52E(0.062)
 H52F(0.062) H2C(0.033) H3C(0.032) H6C(0.034) H7C(0.033) H9C(0.037) H10G(0.054)
 H10H(0.054) H10I(0.054) H11G(0.056) H11H(0.056) H11I(0.056) H12C(0.041)
 H13G(0.063) H13H(0.063) H13I(0.063) H14G(0.055) H14H(0.055) H14I(0.055)
 H15C(0.038) H16G(0.06) H16H(0.06) H16I(0.06) H17G(0.062) H17H(0.062)
 H17I(0.062) H18C(0.044) H19G(0.06) H19H(0.06) H19I(0.06) H20G(0.083)
 H20H(0.083) H20I(0.083) H21C(0.052) H22G(0.075) H22H(0.075) H22I(0.075)
 H23G(0.098) H23H(0.098) H23I(0.098) H24C(0.043) H25G(0.066) H25H(0.066)
 H25I(0.066) H26G(0.085) H26H(0.085) H26I(0.085) H28C(0.032) H29C(0.036)
 H32C(0.031) H33C(0.031) H35C(0.04) H36G(0.066) H36H(0.066) H36I(0.066)
 H37G(0.06) H37H(0.06) H37I(0.06) H38C(0.043) H39G(0.067) H39H(0.067)
 H39I(0.067) H40G(0.074) H40H(0.074) H40I(0.074) H41C(0.048) H42G(0.079)
 H42H(0.079) H42I(0.079) H43G(0.077) H43H(0.077) H43I(0.077) H44C(0.04)
 H45G(0.072) H45H(0.072) H45I(0.072) H46G(0.062) H46H(0.062) H46I(0.062)
 H47C(0.039) H48G(0.065) H48H(0.065) H48I(0.065) H49G(0.056) H49H(0.056)
 H49I(0.056) H50C(0.04) H51G(0.065) H51H(0.065) H51I(0.065) H52G(0.06)
 H52H(0.06) H52I(0.06) H2A(0.032) H3A(0.03) H6A(0.03) H7A(0.03) H9A(0.047)
 H10J(0.081) H10K(0.081) H10L(0.081) H11J(0.091) H11K(0.091) H11L(0.091)
 H12A(0.037) H13J(0.07) H13K(0.07) H13L(0.07) H14J(0.05) H14K(0.05) H14L(0.05)
 H15A(0.041) H16J(0.065) H16K(0.065) H16L(0.065) H17J(0.074) H17K(0.074)
 H17L(0.074) H18A(0.043) H19J(0.062) H19K(0.062) H19L(0.062) H20J(0.072)
 H20K(0.072) H20L(0.072) H21A(0.04) H22J(0.064) H22K(0.064) H22L(0.064)
 H23J(0.074) H23K(0.074) H23L(0.074) H24A(0.043) H25J(0.077) H25K(0.077)
 H25L(0.077) H26J(0.06) H26K(0.06) H26L(0.06) H28A(0.031) H29A(0.032)
 H32A(0.03) H33A(0.029) H35A(0.04) H36J(0.053) H36K(0.053) H36L(0.053)
 H37J(0.063) H37K(0.063) H37L(0.063) H38A(0.039) H39J(0.066) H39K(0.066)
 H39L(0.066) H40J(0.059) H40K(0.059) H40L(0.059) H41A(0.036) H42J(0.07)
 H42K(0.07) H42L(0.07) H43J(0.057) H43K(0.057) H43L(0.057) H44A(0.036)
 H45J(0.056) H45K(0.056) H45L(0.056) H46J(0.063) H46K(0.063) H46L(0.063)
 H47A(0.039) H48J(0.058) H48K(0.058) H48L(0.058) H49J(0.056) H49K(0.056)
 H49L(0.056) H50A(0.034) H51J(0.051) H51K(0.051) H51L(0.051) H52J(0.055)
 H52K(0.055) H52L(0.055) H2E(0.033) H3E(0.031) H6E(0.033) H7E(0.033) H9E(0.034)
 H10M(0.054) H10N(0.054) H10O(0.054) H11M(0.055) H11N(0.055) H11O(0.055)
 H12E(0.032) H13M(0.056) H13N(0.056) H13O(0.056) H14M(0.049) H14N(0.049)
 H14O(0.049) H15E(0.041) H16M(0.059) H16N(0.059) H16O(0.059) H17M(0.06)
 H17N(0.06) H17O(0.06) H18E(0.037) H19M(0.064) H19N(0.064) H19O(0.064)
 H20M(0.058) H20N(0.058) H20O(0.058) H21E(0.043) H22M(0.061) H22N(0.061)
 H22O(0.061) H23M(0.067) H23N(0.067) H23O(0.067) H24E(0.041) H25M(0.066)
 H25N(0.066) H25O(0.066) H26M(0.06) H26N(0.06) H26O(0.06) H28E(0.031)
 H29E(0.033) H32E(0.034) H33E(0.034) H35E(0.046) H36M(0.088) H36N(0.088)
 H36O(0.088) H37M(0.058) H37N(0.058) H37O(0.058) H38E(0.045) H39M(0.081)
 H39N(0.081) H39O(0.081) H40M(0.077) H40N(0.077) H40O(0.077) H41E(0.041)
 H42M(0.068) H42N(0.068) H42O(0.068) H43M(0.068) H43N(0.068) H43O(0.068)
 H44E(0.048) H45M(0.077) H45N(0.077) H45O(0.077) H46M(0.066) H46N(0.066)
 H46O(0.066) H47E(0.044) H48M(0.069) H48N(0.069) H48O(0.069) H49M(0.083)
 H49N(0.083) H49O(0.083) H50E(0.045) H51M(0.064) H51N(0.064) H51O(0.064)
 H52M(0.078) H52N(0.078) H52O(0.078)
 Fixed X: H2D(0.0811) H3D(0.1541) H6D(0.1078) H7D(0.1494) H9D(-0.161) H10A(-
 0.0779) H10B(-0.1792) H10C(-0.0969) H11A(-0.14) H11B(-0.1894) H11C(-0.084)
 H12D(0.0586) H13A(0.0416) H13B(0.0857) H13C(0.1336) H14A(-0.0987) H14B(-
 0.0516) H14C(-0.1047) H15D(-0.0251) H16A(0.0706) H16B(0.0464) H16C(0.1155)
 H17A(-0.157) H17B(-0.1148) H17C(-0.1015) H18D(0.1956) H19A(0.0364)
 H19B(0.0795) H19C(0.0352) H20A(0.1848) H20B(0.2205) H20C(0.2756) H21D(0.059)
 H22A(-0.0521) H22B(-0.084) H22C(-0.0152) H23A(0.0655) H23B(-0.0364)
 H23C(0.0007) H24D(0.3096) H25A(0.2153) H25B(0.3202) H25C(0.2837) H26A(0.2333)
 H26B(0.304) H26C(0.1986) H28D(0.4137) H29D(0.3196) H32D(0.4324) H33D(0.3659)
 H35D(0.5147) H36A(0.6626) H36B(0.6215) H36C(0.6043) H37A(0.4509) H37B(0.3882)
 H37C(0.4384) H38D(0.5213) H39A(0.6778) H39B(0.6937) H39C(0.6638) H40A(0.5557)
 H40B(0.4614) H40C(0.5449) H41D(0.6909) H42A(0.5864) H42B(0.6527) H42C(0.6928)
 H43A(0.6295) H43B(0.5745) H43C(0.6822) H44D(0.258) H45A(0.1924) H45B(0.2881)
 H45C(0.2457) H46A(0.4264) H46B(0.4169) H46C(0.372) H47D(0.1621) H48A(0.2711)
 H48B(0.2115) H48C(0.1636) H49A(0.2138) H49B(0.2604) H49C(0.1532) H50D(0.4179)
 H51A(0.4546) H51B(0.3862) H51C(0.4913) H52A(0.5042) H52B(0.5267) H52C(0.5621)
 H2B(0.5265) H3B(0.5927) H6B(0.5547) H7B(0.591) H9B(0.4324) H10D(0.5724)
 H10E(0.5298) H10F(0.5074) H11D(0.3548) H11E(0.3007) H11F(0.349) H12B(0.536)
 H13D(0.3691) H13E(0.3799) H13F(0.433) H14D(0.5928) H14E(0.4969) H14F(0.5554)
 H15B(0.2962) H16D(0.3588) H16E(0.3164) H16F(0.2555) H17D(0.3632) H17E(0.3686)
 H17F(0.2728) H18B(0.7453) H19D(0.6317) H19E(0.6678) H19F(0.7373) H20D(0.7244)
 H20E(0.6547) H20F(0.7587) H21B(0.4953) H22D(0.4353) H22E(0.4996) H22F(0.3982)
 H23D(0.4234) H23E(0.3842) H23F(0.3534) H24B(0.6368) H25D(0.4602) H25E(0.4796)
 H25F(0.5123) H26D(0.692) H26E(0.5921) H26F(0.6314) H28B(0.8562) H29B(0.759)
 H32B(0.8833) H33B(0.8141) H35B(1.1346) H36D(1.0361) H36E(1.0959) H36F(1.1431)
 H37D(1.0713) H37E(1.0251) H37F(1.1325) H38B(0.9575) H39D(0.8919) H39E(0.8303)
 H39F(0.8817) H40D(1.1052) H40E(1.0618) H40F(1.0465) H41B(0.9559) H42D(1.1115)
 H42E(1.1317) H42F(1.0971) H43D(1.0009) H43E(0.9011) H43F(0.9751) H44B(0.8639)
 H45D(0.9432) H45E(0.9492) H45F(0.9991) H46D(0.8697) H46E(0.8107) H46F(0.9182)
 H47B(0.6809) H48D(0.837) H48E(0.8364) H48F(0.7778) H49D(0.6098) H49E(0.6984)
 H49F(0.6426) H50B(0.5976) H51D(0.6598) H51E(0.711) H51F(0.6034) H52D(0.6989)
 H52E(0.6422) H52F(0.5916) H2C(-0.2912) H3C(-0.1941) H6C(-0.3117) H7C(-0.2431)
 H9C(-0.5665) H10G(-0.4586) H10H(-0.5089) H10I(-0.5663) H11G(-0.5197) H11H(-
 0.4682) H11I(-0.5756) H12C(-0.3885) H13G(-0.5616) H13H(-0.545) H13I(-0.5295)
 H14G(-0.329) H14H(-0.4284) H14I(-0.4011) H15C(-0.3923) H16G(-0.2646) H16H(-
 0.3248) H16I(-0.3198) H17G(-0.4979) H17H(-0.5399) H17I(-0.4827) H18C(-0.0289)
 H19G(-0.1402) H19H(-0.0922) H19I(-0.0327) H20G(-0.0649) H20H(-0.1211) H20I(-
 0.0145) H21C(-0.2947) H22G(-0.3788) H22H(-0.3751) H22I(-0.4299) H23G(-0.241)
 H23H(-0.2961) H23I(-0.3487) H24C(-0.1141) H25G(-0.2703) H25H(-0.2734) H25I(-
 0.2144) H26G(-0.1339) H26H(-0.0438) H26I(-0.0803) H28C(-0.0216) H29C(0.0139)
 H32C(-0.0261) H33C(0.0421) H35C(0.0353) H36G(0.2034) H36H(0.1368) H36I(0.1879)
 H37G(-0.0209) H37H(0.0123) H37I(0.0733) H38C(0.143) H39G(0.0024) H39H(0.071)
 H39I(0.0438) H40G(0.2175) H40H(0.2334) H40I(0.2738) H41C(0.2751) H42G(0.2135)
 H42H(0.2942) H42I(0.1921) H43G(0.2116) H43H(0.3154) H43I(0.26) H44C(-0.0738)
 H45G(-0.1318) H45H(-0.075) H45I(-0.0325) H46G(0.1) H46H(0.0489) H46I(0.0854)
 H47C(-0.1819) H48G(-0.0717) H48H(-0.1772) H48I(-0.1067) H49G(-0.1567) H49H(-
 0.1947) H49I(-0.0897) H50C(0.0693) H51G(0.1264) H51H(0.1639) H51I(0.0618)
 H52G(0.1436) H52H(0.2125) H52I(0.177) H2A(-0.0243) H3A(0.0793) H6A(-0.0249)
 H7A(0.0518) H9A(-0.1404) H10J(-0.0958) H10K(-0.0869) H10L(-0.024) H11J(-
 0.2921) H11K(-0.2493) H11L(-0.2691) H12A(-0.1142) H13J(-0.2694) H13K(-0.2506)
 H13L(-0.291) H14J(-0.1544) H14K(-0.1304) H14L(-0.0563) H15A(-0.2965) H16J(-
 0.1872) H16K(-0.2915) H16L(-0.262) H17J(-0.2276) H17K(-0.2767) H17L(-0.1697)
 H18A(0.0067) H19J(-0.0881) H19K(-0.1401) H19L(-0.1075) H20J(-0.0253) H20K(-
 0.0602) H20L(0.0452) H21A(0.1518) H22J(-0.0099) H22K(0.0397) H22L(-0.0067)
 H23J(0.2282) H23K(0.176) H23L(0.1361) H24A(0.2594) H25J(0.1672) H25K(0.2743)
 H25L(0.2179) H26J(0.2091) H26K(0.2705) H26L(0.1634) H28A(0.2334) H29A(0.2815)
 H32A(0.2552) H33A(0.3338) H35A(0.0767) H36J(0.0942) H36K(0.0462) H36L(0.1507)
 H37J(0.1733) H37K(0.0683) H37L(0.1419) H38A(0.3162) H39J(0.3926) H39K(0.4079)
 H39L(0.3116) H40J(0.4003) H40K(0.464) H40L(0.4428) H41A(0.2071) H42J(0.1342)
 H42K(0.1965) H42L(0.2294) H43J(0.3755) H43K(0.3349) H43L(0.364) H44A(0.413)
 H45J(0.2747) H45K(0.3385) H45L(0.3205) H46J(0.4974) H46K(0.5005) H46L(0.55)
 H47A(0.3651) H48J(0.5337) H48K(0.4878) H48L(0.5212) H49J(0.2925) H49K(0.3459)
 H49L(0.3871) H50A(0.5684) H51J(0.5202) H51K(0.5945) H51L(0.4909) H52J(0.4764)
 H52K(0.5836) H52L(0.5232) H2E(0.7497) H3E(0.6695) H6E(0.6882) H7E(0.6376)
 H9E(0.983) H10M(0.9023) H10N(0.9327) H10O(1.0063) H11M(0.938) H11N(0.8873)
 H11O(0.9948) H12E(0.825) H13M(0.9624) H13N(0.9081) H13O(0.9126) H14M(0.7351)
 H14N(0.6863) H14O(0.7484) H15E(0.7873) H16M(0.9455) H16N(0.9496) H16O(0.9097)
 H17M(0.7963) H17N(0.705) H17O(0.7624) H18E(0.6138) H19M(0.6412) H19N(0.5448)
 H19O(0.6087) H20M(0.7706) H20N(0.7844) H20O(0.7428) H21E(0.4846) H22M(0.556)
 H22N(0.5022) H22O(0.4517) H23M(0.5524) H23N(0.5824) H23O(0.4778) H24E(0.7244)
 H25M(0.7195) H25N(0.7993) H25O(0.8165) H26M(0.851) H26N(0.8089) H26O(0.8726)
 H28E(0.3862) H29E(0.4904) H32E(0.3916) H33E(0.4729) H35E(0.2881) H36M(0.1297)
 H36N(0.1509) H36O(0.1183) H37M(0.2598) H37N(0.2787) H37O(0.355) H38E(0.2665)
 H39M(0.1152) H39N(0.1579) H39O(0.1416) H40M(0.3139) H40N(0.3192) H40O(0.3844)
 H41E(0.1138) H42M(0.227) H42N(0.1217) H42O(0.1547) H43M(0.1817) H43N(0.1325)
 H43O(0.2397) H44E(0.6843) H45M(0.6028) H45N(0.7088) H45O(0.654) H46M(0.6268)
 H46N(0.6915) H46O(0.5845) H47E(0.5728) H48M(0.419) H48N(0.4654) H48O(0.4154)
 H49M(0.6602) H49N(0.6101) H49O(0.5733) H50E(0.4333) H51M(0.335) H51N(0.2865)
 H51O(0.318) H52M(0.4109) H52N(0.3735) H52O(0.4797)
 Fixed Y: H2D(0.3482) H3D(0.39) H6D(0.1464) H7D(0.1927) H9D(0.2527)
 H10A(0.3673) H10B(0.3652) H10C(0.3397) H11A(0.2346) H11B(0.3082) H11C(0.2944)
 H12D(0.1612) H13A(0.3001) H13B(0.2461) H13C(0.2536) H14A(0.17) H14B(0.1943)
 H14C(0.2467) H15D(0.1429) H16A(0.0678) H16B(0.0394) H16C(0.0912) H17A(0.1457)
 H17B(0.0716) H17C(0.1007) H18D(0.4162) H19A(0.4337) H19B(0.5) H19C(0.4795)
 H20A(0.4809) H20B(0.5084) H20C(0.4448) H21D(0.2881) H22A(0.3667) H22B(0.3135)
 H22C(0.2905) H23A(0.3843) H23B(0.3716) H23C(0.4261) H24D(0.3242) H25A(0.2257)
 H25B(0.2279) H25C(0.2153) H26A(0.396) H26B(0.338) H26C(0.3338) H28D(0.2526)
 H29D(0.3511) H32D(0.1967) H33D(0.3028) H35D(0.1662) H36A(0.1063) H36B(0.0407)
 H36C(0.0759) H37A(0.0476) H37B(0.1169) H37C(0.0804) H38D(0.0395) H39A(0.0346)
 H39B(0.0684) H39C(-0.0028) H40A(0.1163) H40B(0.0935) H40C(0.0405) H41D(0.1654)
 H42A(0.2532) H42B(0.1882) H42C(0.2494) H43A(0.2326) H43B(0.2826) H43C(0.274)
 H44D(0.4559) H45A(0.551) H45B(0.5752) H45C(0.57) H46A(0.504) H46B(0.4317)
 H46C(0.4941) H47D(0.4583) H48A(0.5214) H48B(0.5566) H48C(0.5297) H49A(0.3597)
 H49B(0.4014) H49C(0.413) H50D(0.4301) H51A(0.5335) H51B(0.5439) H51C(0.5205)
 H52A(0.3573) H52B(0.4184) H52C(0.4082) H2B(0.1597) H3B(0.2017) H6B(-0.0446)
 H7B(0.0016) H9B(-0.0509) H10D(-0.0966) H10E(-0.1222) H10F(-0.1512) H11D(-
 0.0892) H11E(-0.0526) H11F(-0.1268) H12B(-0.0288) H13D(0.0451) H13E(-0.0308)
 H13F(-0.0081) H14D(0.0736) H14E(0.1115) H14F(0.0614) H15B(0.0486) H16D(0.1142)
 H16E(0.0477) H16F(0.1138) H17D(0.1378) H17E(0.1729) H17F(0.1638) H18B(0.1341)
 H19D(0.1357) H19E(0.1996) H19F(0.1395) H20D(0.0246) H20E(0.0303) H20F(0.0342)
 H21B(0.0929) H22D(0.2304) H22E(0.1879) H22F(0.1747) H23D(0.0982) H23E(0.1735)
 H23F(0.1176) H24B(0.2308) H25D(0.28) H25E(0.2379) H25F(0.308) H26D(0.2631)
 H26E(0.2873) H26F(0.3244) H28B(0.0598) H29B(0.1596) H32B(0.0187) H33B(0.1267)
 H35B(-0.0292) H36D(0.0619) H36E(-0.0058) H36F(0.0521) H37D(0.0402)
 H37E(0.0919) H37F(0.0774) H38B(-0.0268) H39D(-0.1439) H39E(-0.0744) H39F(-
 0.1128) H40D(-0.0879) H40E(-0.153) H40F(-0.1155) H41B(-0.1491) H42D(-0.1604)
 H42E(-0.1253) H42F(-0.195) H43D(-0.0774) H43E(-0.0892) H43F(-0.1498)
 H44B(0.2534) H45D(0.1909) H45E(0.2573) H45F(0.2441) H46D(0.3645) H46E(0.3673)
 H46F(0.3516) H47B(0.2676) H48D(0.3299) H48E(0.2553) H48F(0.3135) H49D(0.3592)
 H49E(0.3931) H49F(0.3796) H50B(0.2676) H51D(0.1742) H51E(0.219) H51F(0.2278)
 H52D(0.3398) H52E(0.3711) H52F(0.3447) H2C(0.1303) H3C(0.0295) H6C(0.1679)
 H7C(0.0594) H9C(0.2205) H10G(0.1003) H10H(0.1533) H10I(0.1141) H11G(0.1929)
 H11H(0.1238) H11I(0.1398) H12C(0.339) H13G(0.3104) H13H(0.3499) H13I(0.3807)
 H14G(0.2765) H14H(0.2656) H14I(0.3376) H15C(0.2217) H16G(0.268) H16H(0.3365)
 H16I(0.3106) H17G(0.3461) H17H(0.281) H17I(0.312) H18C(-0.0788) H19G(-0.0351)
 H19H(0.0118) H19I(-0.0419) H20G(-0.1843) H20H(-0.156) H20I(-0.1566) H21C(-
 0.0631) H22G(-0.0717) H22H(-0.0043) H22I(-0.0579) H23G(-0.177) H23H(-0.1783)
 H23I(-0.1628) H24C(-0.0826) H25G(-0.0673) H25H(-0.1416) H25I(-0.1264) H26G(-
 0.2074) H26H(-0.175) H26I(-0.1949) H28C(0.1842) H29C(0.2303) H32C(-0.0152)
 H33C(0.0259) H35C(0.2116) H36G(0.1395) H36H(0.1891) H36I(0.2163) H37G(0.1111)
 H37H(0.1247) H37I(0.0735) H38C(0.2313) H39G(0.2835) H39H(0.3357) H39I(0.3061)
 H40G(0.2764) H40H(0.3021) H40I(0.2286) H41C(0.1249) H42G(0.0417) H42H(0.012)
 H42I(0.0098) H43G(0.0702) H43H(0.064) H43I(0.1342) H44C(-0.0433) H45G(-0.0744)
 H45H(-0.1365) H45I(-0.1024) H46G(-0.0969) H46H(-0.1211) H46I(-0.0521)
 H47C(0.0546) H48G(0.0505) H48H(0.0466) H48I(-0.0129) H49G(0.1632) H49H(0.154)
 H49I(0.1562) H50C(0.0906) H51G(-0.0474) H51H(0.0072) H51I(-0.005) H52G(0.089)
 H52H(0.0623) H52I(0.012) H2A(0.5197) H3A(0.4298) H6A(0.604) H7A(0.5054)
 H9A(0.5863) H10J(0.7149) H10K(0.6633) H10L(0.6494) H11J(0.63) H11K(0.6581)
 H11L(0.7033) H12A(0.7407) H13J(0.7558) H13K(0.7999) H13L(0.7333) H14J(0.6961)
 H14K(0.7676) H14L(0.7043) H15A(0.6092) H16J(0.5646) H16K(0.5574) H16L(0.6287)
 H17J(0.5155) H17K(0.4932) H17L(0.4905) H18A(0.3785) H19J(0.4393) H19K(0.3907)
 H19L(0.372) H20J(0.2638) H20K(0.2832) H20L(0.2622) H21A(0.335) H22J(0.2826)
 H22K(0.2872) H22L(0.3526) H23J(0.2479) H23K(0.2206) H23L(0.2197) H24A(0.3512)
 H25J(0.294) H25K(0.2877) H25L(0.2539) H26J(0.4538) H26K(0.4061) H26L(0.4177)
 H28A(0.5801) H29A(0.6418) H32A(0.4064) H33A(0.4628) H35A(0.433) H36J(0.5433)
 H36K(0.5202) H36L(0.5274) H37J(0.4092) H37K(0.4063) H37L(0.3526) H38A(0.4707)
 H39J(0.3366) H39K(0.383) H39L(0.3605) H40J(0.4924) H40K(0.4599) H40L(0.4166)
 H41A(0.3626) H42J(0.3138) H42K(0.2601) H42L(0.2796) H43J(0.307) H43K(0.2863)
 H43L(0.3574) H44A(0.6635) H45J(0.7131) H45K(0.7682) H45L(0.7398) H46J(0.7183)
 H46K(0.7418) H46L(0.6706) H47A(0.6554) H48J(0.5719) H48K(0.6218) H48L(0.6492)
 H49J(0.5629) H49K(0.578) H49L(0.5194) H50A(0.5643) H51J(0.4798) H51K(0.4523)
 H51L(0.4458) H52J(0.5092) H52K(0.5038) H52L(0.5737) H2E(0.2795) H3E(0.2228)
 H6E(0.4593) H7E(0.3976) H9E(0.3789) H10M(0.2616) H10N(0.2934) H10O(0.2665)
 H11M(0.3916) H11N(0.3288) H11O(0.32) H12E(0.4798) H13M(0.4879) H13N(0.5364)
 H13O(0.5585) H14M(0.5565) H14N(0.528) H14O(0.5836) H15E(0.4747) H16M(0.4601)
 H16N(0.3844) H16O(0.4403) H17M(0.3396) H17N(0.3876) H17O(0.3999) H18E(0.1765)
 H19M(0.0983) H19N(0.1291) H19O(0.0745) H20M(0.1729) H20N(0.1245) H20O(0.1011)
 H21E(0.2498) H22M(0.348) H22N(0.3615) H22O(0.3404) H23M(0.1739) H23N(0.2332)
 H23O(0.2282) H24E(0.2894) H25M(0.1798) H25N(0.1544) H25O(0.2015) H26M(0.2333)
 H26N(0.3093) H26O(0.2775) H28E(0.3364) H29E(0.2448) H32E(0.4168) H33E(0.3182)
 H35E(0.5561) H36M(0.5623) H36N(0.6089) H36O(0.5401) H37M(0.5051) H37N(0.5782)
 H37O(0.5172) H38E(0.4061) H39M(0.4521) H39N(0.4786) H39O(0.5244) H40M(0.5343)
 H40N(0.4863) H40O(0.4679) H41E(0.4221) H42M(0.3692) H42N(0.3648) H42O(0.4346)
 H43M(0.3322) H43N(0.3065) H43O(0.3028) H44E(0.1726) H45M(0.1046) H45N(0.1041)
 H45O(0.0696) H46M(0.2703) H46N(0.2222) H46O(0.2287) H47E(0.1534) H48M(0.0924)
 H48N(0.0984) H48O(0.1627) H49M(0.0688) H49N(0.0399) H49O(0.0343) H50E(0.1883)
 H51M(0.2456) H51N(0.1972) H51O(0.1762) H52M(0.0718) H52N(0.0899) H52O(0.0734)
 Fixed Z: H2D(0.4586) H3D(0.4964) H6D(0.5444) H7D(0.5861) H9D(0.472)
 H10A(0.4675) H10B(0.4604) H10C(0.439) H11A(0.5222) H11B(0.5128) H11C(0.5182)
 H12D(0.4335) H13A(0.413) H13B(0.3936) H13C(0.4221) H14A(0.4303) H14B(0.3985)
 H14C(0.4173) H15D(0.5186) H16A(0.4771) H16B(0.5111) H16C(0.5026) H17A(0.494)
 H17B(0.5067) H17C(0.4721) H18D(0.5411) H19A(0.5425) H19B(0.5339) H19C(0.5666)
 H20A(0.5901) H20B(0.5571) H20C(0.576) H21D(0.6206) H22A(0.5762) H22B(0.6031)
 H22C(0.5772) H23A(0.639) H23B(0.6394) H23C(0.6142) H24D(0.5966) H25A(0.6318)
 H25B(0.6336) H25C(0.6039) H26A(0.629) H26B(0.6454) H26C(0.6498) H28D(0.5667)
 H29D(0.5389) H32D(0.4605) H33D(0.4307) H35D(0.5891) H36A(0.5872) H36B(0.5874)
 H36C(0.6157) H37A(0.5847) H37B(0.5846) H37C(0.6137) H38D(0.5339) H39A(0.5419)
 H39B(0.508) H39C(0.5158) H40A(0.477) H40B(0.4896) H40C(0.482) H41D(0.5334)
 H42A(0.4893) H42B(0.484) H42C(0.4908) H43A(0.5676) H43B(0.5423) H43C(0.5407)
 H44D(0.5007) H45A(0.4714) H45B(0.463) H45C(0.4963) H46A(0.4881) H46B(0.5055)
 H46C(0.5196) H47D(0.4422) H48A(0.3949) H48B(0.4195) H48C(0.3957) H49A(0.4237)
 H49B(0.3954) H49C(0.4011) H50D(0.4106) H51A(0.4378) H51B(0.4121) H51C(0.4054)
 H52A(0.4466) H52B(0.4592) H52C(0.4264) H2B(0.852) H3B(0.8912) H6B(0.9366)
 H7B(0.9791) H9B(0.9091) H10D(0.893) H10E(0.8676) H10F(0.9017) H11D(0.8618)
 H11E(0.8869) H11F(0.8954) H12B(0.8249) H13D(0.8038) H13E(0.8186) H13F(0.7877)
 H14D(0.8145) H14E(0.804) H14F(0.7849) H15B(0.8625) H16D(0.9023) H16E(0.9115)
 H16F(0.8969) H17D(0.826) H17E(0.8536) H17F(0.8439) H18B(0.9922) H19D(1.0455)
 H19E(1.0268) H19F(1.0424) H20D(0.9966) H20E(1.0246) H20F(1.0271) H21B(1.0148)
 H22D(1.0096) H22E(1.0343) H22F(1.0342) H23D(0.9704) H23E(0.9708) H23F(0.9966)
 H24B(0.9397) H25D(0.9605) H25E(0.9344) H25F(0.9301) H26D(0.9793) H26E(0.9916)
 H26F(0.9607) H28B(0.9622) H29B(0.9367) H32B(0.8537) H33B(0.826) H35B(0.9266)
 H36D(0.882) H36E(0.8769) H36F(0.8837) H37D(0.9603) H37E(0.9337) H37F(0.9345)
 H38B(0.982) H39D(0.9769) H39E(0.9777) H39F(1.0063) H40D(0.9796) H40E(0.981)
 H40F(1.0086) H41B(0.9255) H42D(0.9346) H42E(0.9012) H42F(0.9076) H43D(0.8684)
 H43E(0.8806) H43F(0.8745) H44B(0.8123) H45D(0.8533) H45E(0.8646) H45F(0.8337)
 H46D(0.8391) H46E(0.8116) H46F(0.808) H47B(0.8989) H48D(0.8908) H48E(0.9068)
 H48F(0.9211) H49D(0.8673) H49E(0.8646) H49F(0.8958) H50B(0.8389) H51D(0.8186)
 H51E(0.7926) H51F(0.795) H52D(0.7921) H52E(0.8183) H52F(0.795) H2C(0.6419)
 H3C(0.6667) H6C(0.7508) H7C(0.7776) H9C(0.6793) H10G(0.6697) H10H(0.6444)
 H10I(0.6707) H11G(0.7286) H11H(0.7219) H11I(0.7215) H12C(0.6804) H13G(0.706)
 H13H(0.6732) H13I(0.7012) H14G(0.7245) H14H(0.7376) H14I(0.7313) H15C(0.6227)
 H16G(0.6262) H16H(0.6298) H16I(0.5991) H17G(0.6264) H17H(0.6264) H17I(0.5978)
 H18C(0.7639) H19G(0.8117) H19H(0.7857) H19I(0.8084) H20G(0.7838) H20H(0.8109)
 H20I(0.8068) H21C(0.7913) H22G(0.7394) H22H(0.7503) H22I(0.7701) H23G(0.7948)
 H23H(0.7668) H23I(0.797) H24C(0.7048) H25G(0.6973) H25H(0.7133) H25I(0.6828)
 H26G(0.7393) H26H(0.7358) H26I(0.7077) H28C(0.6245) H29C(0.6674) H32C(0.7121)
 H33C(0.7516) H35C(0.7789) H36G(0.7995) H36H(0.8168) H36I(0.7861) H37G(0.7878)
 H37H(0.8178) H37I(0.8) H38C(0.695) H39G(0.7095) H39H(0.7024) H39I(0.736)
 H40G(0.7408) H40H(0.706) H40I(0.7203) H41C(0.7458) H42G(0.7804) H42H(0.7595)
 H42I(0.7534) H43G(0.7006) H43H(0.7073) H43I(0.6948) H44C(0.6647) H45G(0.625)
 H45H(0.6444) H45I(0.6134) H46G(0.6434) H46H(0.6746) H46I(0.6684) H47C(0.6125)
 H48G(0.5589) H48H(0.5631) H48I(0.5786) H49G(0.6077) H49H(0.5777) H49I(0.5792)
 H50C(0.5887) H51G(0.5948) H51H(0.5697) H51I(0.5701) H52G(0.6313) H52H(0.6063)
 H52I(0.6338) H2A(0.8465) H3A(0.8758) H6A(0.9458) H7A(0.9785) H9A(0.8279)
 H10J(0.8127) H10K(0.7908) H10L(0.8182) H11J(0.8305) H11K(0.7985) H11L(0.8234)
 H12A(0.8644) H13J(0.8572) H13K(0.8801) H13L(0.892) H14J(0.9262) H14K(0.9127)
 H14L(0.9109) H15A(0.8846) H16J(0.9344) H16K(0.9354) H16L(0.9301) H17J(0.8654)
 H17K(0.8972) H17L(0.894) H18A(1.0055) H19J(0.968) H19K(0.992) H19L(0.9602)
 H20J(0.9851) H20K(1.0166) H20L(1.0093) H21A(0.9159) H22J(0.935) H22K(0.9026)
 H22L(0.9142) H23J(0.9481) H23K(0.9255) H23L(0.9589) H24A(0.9686) H25J(1.0217)
 H25K(1.0162) H25L(0.9972) H26J(0.9834) H26K(1.0077) H26L(1.0134) H28A(0.8167)
 H29A(0.8521) H32A(0.915) H33A(0.9464) H35A(0.8234) H36J(0.8082) H36K(0.7833)
 H36L(0.7787) H37J(0.7691) H37K(0.7769) H37L(0.7945) H38A(0.7855) H39J(0.8019)
 H39K(0.7706) H39L(0.7803) H40J(0.8222) H40K(0.7976) H40L(0.8293) H41A(0.876)
 H42J(0.8454) H42K(0.8673) H42L(0.8332) H43J(0.8517) H43K(0.8848) H43L(0.8743)
 H44A(0.8734) H45J(0.8905) H45K(0.8805) H45L(0.915) H46J(0.9139) H46K(0.8787)
 H46L(0.8927) H47A(0.9606) H48J(0.9706) H48K(0.9918) H48L(0.9584) H49J(0.9768)
 H49K(1.0026) H49L(0.9854) H50A(0.9154) H51J(0.9543) H51K(0.9309) H51L(0.9291)
 H52J(0.877) H52K(0.8767) H52L(0.8674) H2E(0.3499) H3E(0.3195) H6E(0.2565)
 H7E(0.2214) H9E(0.3171) H10M(0.3295) H10N(0.3552) H10O(0.3315) H11M(0.2687)
 H11N(0.2776) H11O(0.2774) H12E(0.2752) H13M(0.2951) H13N(0.3157) H13O(0.2804)
 H14M(0.3171) H14N(0.2941) H14O(0.2824) H15E(0.3617) H16M(0.3585) H16N(0.3734)
 H16O(0.3923) H17M(0.3879) H17N(0.3793) H17O(0.4047) H18E(0.2792) H19M(0.2343)
 H19N(0.2471) H19O(0.2681) H20M(0.2783) H20N(0.2548) H20O(0.2876) H21E(0.2274)
 H22M(0.1837) H22N(0.214) H22O(0.1891) H23M(0.1965) H23N(0.1723) H23O(0.1798)
 H24E(0.1898) H25M(0.1836) H25N(0.2056) H25O(0.1746) H26M(0.2336) H26N(0.227)
 H26O(0.2022) H28E(0.2542) H29E(0.2822) H32E(0.3538) H33E(0.3853) H35E(0.2753)
 H36M(0.2719) H36N(0.2933) H36O(0.3071) H37M(0.3369) H37N(0.324) H37O(0.3203)
 H38E(0.2358) H39M(0.2402) H39N(0.2079) H39O(0.2325) H40M(0.2231) H40N(0.1997)
 H40O(0.2266) H41E(0.2942) H42M(0.3427) H42N(0.3441) H42O(0.3406) H43M(0.2718)
 H43N(0.3031) H43O(0.3001) H44E(0.373) H45M(0.4261) H45N(0.4192) H45O(0.4)
 H46M(0.3912) H46N(0.4143) H46O(0.4204) H47E(0.3204) H48M(0.3414) H48N(0.3086)
 H48O(0.3204) H49M(0.3508) H49N(0.3281) H49O(0.3621) H50E(0.4118) H51M(0.3738)
 H51N(0.3991) H51O(0.3677) H52M(0.3913) H52N(0.4228) H52O(0.4155)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'