# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1480997'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C22 H24 Ag N12), C22 H23 Ag N12, 3(C24 H20 B)'
_chemical_formula_sum            'C138 H131 Ag3 B3 N36'
_chemical_formula_weight         2649.82
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4586(6)
_cell_length_b                   19.1802(7)
_cell_length_c                   24.5632(10)
_cell_angle_alpha                99.448(2)
_cell_angle_beta                 99.315(2)
_cell_angle_gamma                106.299(2)
_cell_volume                     6291.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8293
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      22.384
_cell_measurement_theta_min      2.509
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1562 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.9281.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2734
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.134
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13558
_reflns_number_total             21420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1624
_refine_ls_number_reflns         21420
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      0.989
_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)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A1(0.051) H1A2(0.063) H1C1(0.085) H1C2(0.057) H1PA(0.042)
 H1PB(0.042) H1PC(0.043) H1PD(0.043) H2A1(0.055) H2A2(0.085) H2B1(0.036)
 H2B2(0.037) H2C1(0.084) H2C2(0.068) H2PA(0.036) H2PB(0.036) H2PC(0.039)
 H2PD(0.039) H3A1(0.043) H3A2(0.065) H3B1(0.033) H3B2(0.035) H3C1(0.069)
 H3C2(0.056) H1A5(0.06) H1C5(0.112) H1RA(0.049) H1RB(0.049) H2A5(0.051)
 H2B5(0.063) H2C5(0.11) H2RA(0.054) H2RB(0.054) H3A5(0.044) H3B5(0.073)
 H3C5(0.082) H1A3(0.049) H1A4(0.052) H1C3(0.097) H1C4(0.103) H1Q(0.04)
 H1QA(0.04) H1QB(0.04) H2A3(0.052) H2A4(0.058) H2B3(0.048) H2B4(0.048)
 H2C3(0.084) H2C4(0.107) H2QA(0.036) H2QB(0.036) H2QC(0.045) H2QD(0.045)
 H3A3(0.047) H3A4(0.054) H3B3(0.043) H3B4(0.048) H3C3(0.063) H3C4(0.073)
 H1A6(0.043) H1C6(0.064) H1SA(0.039) H1SB(0.039) H2A6(0.051) H2B6(0.036)
 H2C6(0.067) H2SA(0.036) H2SB(0.036) H3A6(0.044) H3B6(0.036) H3C6(0.053)
 H12M(0.028) H13M(0.034) H14M(0.039) H15M(0.037) H16M(0.027) H22M(0.041)
 H23M(0.064) H24M(0.078) H25M(0.075) H26M(0.047) H32M(0.037) H33M(0.045)
 H34M(0.04) H35M(0.038) H36M(0.029) H42M(0.032) H43M(0.039) H44M(0.042)
 H45M(0.043) H46M(0.035) H12O(0.038) H13O(0.055) H14O(0.067) H15O(0.056)
 H16O(0.034) H22O(0.034) H23O(0.042) H24O(0.043) H25O(0.035) H26O(0.029)
 H32O(0.028) H33O(0.032) H34O(0.035) H35O(0.034) H36O(0.03) H42O(0.031)
 H43O(0.038) H44O(0.039) H45O(0.034) H46O(0.03) H12N(0.032) H13N(0.036)
 H14N(0.04) H15N(0.037) H16N(0.033) H22N(0.038) H23N(0.052) H24N(0.061)
 H25N(0.053) H26N(0.04) H32N(0.038) H33N(0.045) H34N(0.045) H35N(0.038)
 H36N(0.031) H42N(0.028) H43N(0.035) H44N(0.039) H45N(0.037) H46N(0.03)
 Fixed X: H1A1(-0.0787) H1A2(0.3945) H1C1(0.1033) H1C2(0.2847) H1PA(0.2461)
 H1PB(0.2464) H1PC(0.0746) H1PD(0.0382) H2A1(-0.1024) H2A2(0.3491) H2B1(0.3075)
 H2B2(0.0465) H2C1(-0.0135) H2C2(0.3749) H2PA(0.2675) H2PB(0.3381) H2PC(0.0159)
 H2PD(0.0703) H3A1(0.065) H3A2(0.1741) H3B1(0.3423) H3B2(0.0379) H3C1(0.0767)
 H3C2(0.2587) Ag1C(0) H1A5(-0.2599) H1C5(0.4252) H1RA(-0.1431) H1RB(-0.1385)
 H2A5(-0.2563) H2B5(0.0178) H2C5(0.3352) H2RA(0.2101) H2RB(0.2718) H3A5(-
 0.1769) H3B5(0.1932) H3C5(0.2217) H1A3(0.5817) H1A4(0.0851) H1C3(-0.0932)
 H1C4(0.7486) H1Q(0.4645) H1QA(0.1571) H1QB(0.166) H2A3(0.5862) H2A4(0.096)
 H2B3(0.2929) H2B4(0.3132) H2C3(-0.0033) H2C4(0.6604) H2QA(0.0456) H2QB(0.1113)
 H2QC(0.5287) H2QD(0.5802) H3A3(0.503) H3A4(0.1515) H3B3(0.1209) H3B4(0.4916)
 H3C3(0.1048) H3C4(0.5414) Ag1D(0.5) H1A6(0.2624) H1C6(0.4023) H1SA(0.5924)
 H1SB(0.5888) H2A6(0.2539) H2B6(0.6146) H2C6(0.2841) H2SA(0.5677) H2SB(0.638)
 H3A6(0.421) H3B6(0.6248) H3C6(0.3765) H12M(0.299) H13M(0.4102) H14M(0.3604)
 H15M(0.1959) H16M(0.0866) H22M(-0.0201) H23M(-0.1829) H24M(-0.2736) H25M(-
 0.2034) H26M(-0.0436) H32M(0.1255) H33M(0.1517) H34M(0.1718) H35M(0.1663)
 H36M(0.1382) H42M(-0.0226) H43M(0.0068) H44M(0.1684) H45M(0.2996) H46M(0.2692)
 H12O(0.6537) H13O(0.8136) H14O(0.9424) H15O(0.9097) H16O(0.7498) H22O(0.6798)
 H23O(0.6629) H24O(0.526) H25O(0.4036) H26O(0.4208) H32O(0.5802) H33O(0.4751)
 H34O(0.3165) H35O(0.2664) H36O(0.3717) H42O(0.55) H43O(0.5423) H44O(0.5287)
 H45O(0.5177) H46O(0.5292) H12N(0.9693) H13N(1.0966) H14N(1.0675) H15N(0.9111)
 H16N(0.7862) H22N(0.7164) H23N(0.5678) H24N(0.4243) H25N(0.4293) H26N(0.577)
 H32N(0.636) H33N(0.6351) H34N(0.7675) H35N(0.9027) H36N(0.9008) H42N(0.7947)
 H43N(0.8154) H44N(0.8265) H45N(0.8183) H46N(0.7961)
 Fixed Y: H1A1(-0.2719) H1A2(-0.057) H1C1(0.1771) H1C2(-0.479) H1PA(-0.1003)
 H1PB(-0.1575) H1PC(-0.153) H1PD(-0.2042) H2A1(-0.1814) H2A2(-0.122)
 H2B1(0.0355) H2B2(-0.3428) H2C1(0.0597) H2C2(-0.3598) H2PA(-0.0204)
 H2PB(0.0617) H2PC(-0.3992) H2PD(-0.3159) H3A1(-0.0896) H3A2(-0.2009)
 H3B1(0.1057) H3B2(-0.4258) H3C1(-0.0348) H3C2(-0.2856) Ag1C(0.5) H1A5(0.2882)
 H1C5(0.4047) H1RA(0.4486) H1RB(0.4904) H2A5(0.2098) H2B5(0.4498) H2C5(0.346)
 H2RA(0.5484) H2RB(0.5785) H3A5(0.2996) H3B5(0.4924) H3C5(0.4194) H1A3(0.3714)
 H1A4(-0.0719) H1C3(0.3) H1C4(0.0785) H1Q(0.2055) H1QA(0.0852) H1QB(0.1282)
 H2A3(0.4644) H2A4(-0.1493) H2B3(0.2525) H2B4(0.0807) H2C3(0.3447) H2C4(0.021)
 H2QA(0.1169) H2QB(0.1401) H2QC(0.2209) H2QD(0.2421) H3A3(0.3911) H3A4(-0.0604)
 H3B3(0.2159) H3B4(0.1371) H3C3(0.2646) H3C4(0.0914) Ag1D(0.5) H1A6(0.3837)
 H1C6(0.8455) H1SA(0.5607) H1SB(0.5075) H2A6(0.4499) H2B6(0.6965) H2C6(0.7252)
 H2SA(0.6496) H2SB(0.7317) H3A6(0.5439) H3B6(0.772) H3C6(0.6335) H12M(0.1372)
 H13M(0.0713) H14M(-0.0448) H15M(-0.0954) H16M(-0.0292) H22M(0.0369) H23M(-
 0.0416) H24M(-0.0757) H25M(-0.0275) H26M(0.0543) H32M(0.0702) H33M(0.1302)
 H34M(0.2572) H35M(0.3231) H36M(0.2626) H42M(0.1649) H43M(0.2464) H44M(0.3105)
 H45M(0.2866) H46M(0.2026) H12O(0.3542) H13O(0.417) H14O(0.3728) H15O(0.2586)
 H16O(0.1924) H22O(0.2238) H23O(0.1508) H24O(0.044) H25O(0.0147) H26O(0.0883)
 H32O(0.3489) H33O(0.4204) H34O(0.3761) H35O(0.2606) H36O(0.1896) H42O(0.2472)
 H43O(0.1875) H44O(0.0607) H45O(-0.004) H46O(0.0573) H12N(0.4967) H13N(0.4463)
 H14N(0.3343) H15N(0.2763) H16N(0.3284) H22N(0.3055) H23N(0.2233) H24N(0.2552)
 H25N(0.3709) H26N(0.4537) H32N(0.4367) H33N(0.5064) H34N(0.6134) H35N(0.6479)
 H36N(0.578) H42N(0.6085) H43N(0.6757) H44N(0.6189) H45N(0.4932) H46N(0.4264)
 Fixed Z: H1A1(0.3386) H1A2(0.6841) H1C1(0.569) H1C2(0.4368) H1PA(0.3329)
 H1PB(0.3736) H1PC(0.595) H1PD(0.6375) H2A1(0.2794) H2A2(0.7601) H2B1(0.3824)
 H2B2(0.6166) H2C1(0.5753) H2C2(0.4138) H2PA(0.5749) H2PB(0.5781) H2PC(0.42)
 H2PD(0.4156) H3A1(0.2916) H3A2(0.7238) H3B1(0.4805) H3B2(0.5264) H3C1(0.5706)
 H3C2(0.41) Ag1C(1) H1A5(0.9482) H1C5(1.1276) H1RA(1.1421) H1RB(1.0908)
 H2A5(1.0203) H2B5(1.1995) H2C5(1.0273) H2RA(1.0561) H2RB(1.1202) H3A5(1.1135)
 H3B5(1.1927) H3C5(1.0022) H1A3(1.0599) H1A4(0.9266) H1C3(0.8974) H1C4(1.1273)
 H1Q(0.8708) H1QA(1.1197) H1QB(1.0693) H2A3(0.999) H2A4(0.9982) H2B3(0.8068)
 H2B4(1.1813) H2C3(0.9977) H2C4(1.0276) H2QA(0.8865) H2QB(0.9497) H2QC(1.0632)
 H2QD(1.1291) H3A3(0.901) H3A4(1.0919) H3B3(0.8204) H3B4(1.1874) H3C3(1.0142)
 H3C4(1.0047) Ag1D(1.5) H1A6(1.3424) H1C6(1.5701) H1SA(1.3472) H1SB(1.3912)
 H2A6(1.2641) H2B6(1.3852) H2C6(1.574) H2SA(1.5797) H2SB(1.5826) H3A6(1.2792)
 H3B6(1.4787) H3C6(1.5717) H12M(1.3108) H13M(1.3014) H14M(1.2378) H15M(1.1882)
 H16M(1.1969) H22M(1.1568) H23M(1.1271) H24M(1.1943) H25M(1.2901) H26M(1.3194)
 H32M(1.3618) H33M(1.4551) H34M(1.4792) H35M(1.4074) H36M(1.3136) H42M(1.1854)
 H43M(1.126) H44M(1.123) H45M(1.1779) H46M(1.2353) H12O(0.7178) H13O(0.7126)
 H14O(0.741) H15O(0.7678) H16O(0.7688) H22O(0.8451) H23O(0.9112) H24O(0.8948)
 H25O(0.8122) H26O(0.7465) H32O(0.8033) H33O(0.8071) H34O(0.7489) H35O(0.6864)
 H36O(0.6807) H42O(0.6342) H43O(0.5432) H44O(0.5232) H45O(0.5956) H46O(0.6872)
 H12N(1.3346) H13N(1.328) H14N(1.264) H15N(1.2047) H16N(1.2092) H22N(1.2895)
 H23N(1.2955) H24N(1.2816) H25N(1.2627) H26N(1.2574) H32N(1.174) H33N(1.1055)
 H34N(1.1133) H35N(1.1908) H36N(1.2593) H42N(1.3218) H43N(1.4123) H44N(1.4895)
 H45N(1.473) H46N(1.3823)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1A Ag 0.15684(2) -0.16264(2) 0.48936(2) 0.03200(10) Uani 1 1 d . U . . .
N1A1 N 0.1125(2) -0.15217(18) 0.34388(14) 0.0287(8) Uani 1 1 d . U . . .
N1A2 N 0.1844(2) -0.15835(17) 0.65307(14) 0.0262(8) Uani 1 1 d . U . . .
N1B1 N 0.2430(2) -0.05749(17) 0.41327(14) 0.0247(8) Uani 1 1 d . U . . .
N1B2 N 0.0822(2) -0.25685(16) 0.57360(14) 0.0241(8) Uani 1 1 d . U . . .
N1C1 N 0.1949(3) 0.05357(18) 0.56767(14) 0.0304(8) Uani 1 1 d . U . . .
N1C2 N 0.1618(3) -0.37478(18) 0.43013(14) 0.0320(9) Uani 1 1 d . U . . .
N2A1 N 0.0659(3) -0.21441(18) 0.36073(14) 0.0347(9) Uani 1 1 d . U . . .
N2A2 N 0.2565(3) -0.10925(18) 0.63746(15) 0.0341(9) Uani 1 1 d . U . . .
N2B1 N 0.2729(2) 0.00353(16) 0.49846(13) 0.0239(8) Uani 1 1 d . U . . .
N2B2 N 0.0757(2) -0.32820(16) 0.49592(13) 0.0250(8) Uani 1 1 d . U . . .
N2C1 N 0.2060(3) 0.1263(2) 0.56613(16) 0.0521(11) Uani 1 1 d . U . . .
N2C2 N 0.1690(3) -0.44106(19) 0.43971(15) 0.0412(10) Uani 1 1 d . U . . .
C1A1 C -0.0272(3) -0.2307(2) 0.33497(19) 0.0426(12) Uani 1 1 d . U . . .
H1A1 H -0.0787 -0.2719 0.3386 0.051 Uiso 1 1 calc R . . . .
C1A2 C 0.3312(3) -0.0910(3) 0.6819(2) 0.0523(14) Uani 1 1 d . U . . .
H1A2 H 0.3945 -0.0570 0.6841 0.063 Uiso 1 1 calc R . . . .
C1B1 C 0.2305(3) -0.0663(2) 0.46583(17) 0.0237(9) Uani 1 1 d . U . . .
C1B2 C 0.0945(3) -0.2556(2) 0.52000(17) 0.0238(9) Uani 1 1 d . U . . .
C1C1 C 0.1189(5) 0.1322(3) 0.5691(2) 0.0708(18) Uani 1 1 d . U . . .
H1C1 H 0.1033 0.1771 0.5690 0.085 Uiso 1 1 calc R . . . .
C1C2 C 0.2583(4) -0.4394(3) 0.43305(19) 0.0474(13) Uani 1 1 d . U . . .
H1C2 H 0.2847 -0.4790 0.4368 0.057 Uiso 1 1 calc R . . . .
C1P C 0.2173(3) -0.1191(2) 0.36367(17) 0.0353(11) Uani 1 1 d . U . . .
H1PA H 0.2461 -0.1003 0.3329 0.042 Uiso 1 1 calc R . . . .
H1PB H 0.2464 -0.1575 0.3736 0.042 Uiso 1 1 calc R . . . .
C1P' C 0.0890(3) -0.1907(2) 0.61516(17) 0.0357(11) Uani 1 1 d . U . . .
H1PC H 0.0746 -0.1530 0.5950 0.043 Uiso 1 1 calc R . . . .
H1PD H 0.0382 -0.2042 0.6375 0.043 Uiso 1 1 calc R . . . .
C2A1 C -0.0420(3) -0.1808(3) 0.30179(18) 0.0461(12) Uani 1 1 d . U . . .
H2A1 H -0.1024 -0.1814 0.2794 0.055 Uiso 1 1 calc R . . . .
C2A2 C 0.3077(4) -0.1266(3) 0.7246(2) 0.0709(18) Uani 1 1 d . U . . .
H2A2 H 0.3491 -0.1220 0.7601 0.085 Uiso 1 1 calc R . . . .
C2B1 C 0.2910(3) 0.0159(2) 0.41387(18) 0.0297(10) Uani 1 1 d . U . . .
H2B1 H 0.3075 0.0355 0.3824 0.036 Uiso 1 1 calc R . . . .
C2B2 C 0.0579(3) -0.3283(2) 0.58251(18) 0.0307(10) Uani 1 1 d . U . . .
H2B2 H 0.0465 -0.3428 0.6166 0.037 Uiso 1 1 calc R . . . .
C2C1 C 0.0531(4) 0.0676(3) 0.5723(2) 0.0698(17) Uani 1 1 d . U . . .
H2C1 H -0.0135 0.0597 0.5753 0.084 Uiso 1 1 calc R . . . .
C2C2 C 0.3097(4) -0.3736(3) 0.4200(2) 0.0563(14) Uani 1 1 d . U . . .
H2C2 H 0.3749 -0.3598 0.4138 0.068 Uiso 1 1 calc R . . . .
C2P C 0.2740(3) 0.0240(2) 0.55845(16) 0.0299(10) Uani 1 1 d . U . . .
H2PA H 0.2675 -0.0204 0.5749 0.036 Uiso 1 1 calc R . . . .
H2PB H 0.3381 0.0617 0.5781 0.036 Uiso 1 1 calc R . . . .
C2P' C 0.0749(3) -0.3551(2) 0.43661(17) 0.0324(10) Uani 1 1 d . U . . .
H2PC H 0.0159 -0.3992 0.4200 0.039 Uiso 1 1 calc R . . . .
H2PD H 0.0703 -0.3159 0.4156 0.039 Uiso 1 1 calc R . . . .
C3A1 C 0.0490(3) -0.1313(2) 0.30857(17) 0.0356(11) Uani 1 1 d . U . . .
H3A1 H 0.0650 -0.0896 0.2916 0.043 Uiso 1 1 calc R . . . .
C3A2 C 0.2133(4) -0.1690(2) 0.70465(19) 0.0542(14) Uani 1 1 d . U . . .
H3A2 H 0.1741 -0.2009 0.7238 0.065 Uiso 1 1 calc R . . . .
C3B1 C 0.3097(3) 0.0538(2) 0.46686(18) 0.0278(10) Uani 1 1 d . U . . .
H3B1 H 0.3423 0.1057 0.4805 0.033 Uiso 1 1 calc R . . . .
C3B2 C 0.0534(3) -0.3732(2) 0.53372(17) 0.0295(10) Uani 1 1 d . U . . .
H3B2 H 0.0379 -0.4258 0.5264 0.035 Uiso 1 1 calc R . . . .
C3C1 C 0.1024(4) 0.0164(3) 0.5703(2) 0.0579(14) Uani 1 1 d . U . . .
H3C1 H 0.0767 -0.0348 0.5706 0.069 Uiso 1 1 calc R . . . .
C3C2 C 0.2465(3) -0.3337(3) 0.41814(19) 0.0469(13) Uani 1 1 d . U . . .
H3C2 H 0.2587 -0.2856 0.4100 0.056 Uiso 1 1 calc R . . . .
Ag1C Ag 0.0000 0.5000 1.0000 0.03254(13) Uani 1 2 d S TU P . .
N1A5 N -0.1683(2) 0.38029(18) 1.06670(15) 0.0328(9) Uani 1 1 d . U . . .
N1B5 N -0.0122(3) 0.46945(17) 1.11884(14) 0.0323(8) Uani 1 1 d . U . . .
N1C5 N 0.2778(3) 0.4793(2) 1.08379(19) 0.0490(11) Uani 1 1 d . U . . .
N2A5 N -0.1946(3) 0.37951(19) 1.01159(15) 0.0376(9) Uani 1 1 d . U . . .
N2B5 N 0.1375(3) 0.50426(18) 1.11226(15) 0.0365(9) Uani 1 1 d . U . . .
N2C5 N 0.3458(3) 0.4760(2) 1.1278(2) 0.0733(15) Uani 1 1 d . U . . .
C1A5 C -0.2339(3) 0.3073(3) 0.9876(2) 0.0498(13) Uani 1 1 d . U . . .
H1A5 H -0.2599 0.2882 0.9482 0.060 Uiso 1 1 calc R . . . .
C1B5 C 0.0452(3) 0.4932(2) 1.08297(17) 0.0296(10) Uani 1 1 d . U . . .
C1C5 C 0.3761(4) 0.4202(3) 1.1070(4) 0.093(2) Uani 1 1 d . U . . .
H1C5 H 0.4252 0.4047 1.1276 0.112 Uiso 1 1 calc R . . . .
C1R C -0.1198(3) 0.4506(2) 1.10643(18) 0.0412(11) Uani 1 1 d . U . . .
H1RA H -0.1431 0.4486 1.1421 0.049 Uiso 1 1 calc R . . . .
H1RB H -0.1385 0.4904 1.0908 0.049 Uiso 1 1 calc R . . . .
C2A5 C -0.2325(3) 0.2626(2) 1.0272(2) 0.0429(12) Uani 1 1 d . U . . .
H2A5 H -0.2563 0.2098 1.0203 0.051 Uiso 1 1 calc R . . . .
C2B5 C 0.0422(4) 0.4655(3) 1.16838(19) 0.0526(14) Uani 1 1 d . U . . .
H2B5 H 0.0178 0.4498 1.1995 0.063 Uiso 1 1 calc R . . . .
C2C5 C 0.3272(4) 0.3873(3) 1.0511(4) 0.092(2) Uani 1 1 d . U . . .
H2C5 H 0.3352 0.3460 1.0273 0.110 Uiso 1 1 calc R . . . .
C2R C 0.2273(3) 0.5336(2) 1.0922(2) 0.0452(12) Uani 1 1 d . U . . .
H2RA H 0.2101 0.5484 1.0561 0.054 Uiso 1 1 calc R . . . .
H2RB H 0.2718 0.5785 1.1202 0.054 Uiso 1 1 calc R . . . .
C3A5 C -0.1895(3) 0.3115(2) 1.07759(19) 0.0365(11) Uani 1 1 d . U . . .
H3A5 H -0.1769 0.2996 1.1135 0.044 Uiso 1 1 calc R . . . .
C3B5 C 0.1372(4) 0.4882(3) 1.1646(2) 0.0609(16) Uani 1 1 d . U . . .
H3B5 H 0.1932 0.4924 1.1927 0.073 Uiso 1 1 calc R . . . .
C3C5 C 0.2653(4) 0.4272(3) 1.0376(3) 0.0684(16) Uani 1 1 d . U . . .
H3C5 H 0.2217 0.4194 1.0022 0.082 Uiso 1 1 calc R . . . .
Ag1B Ag 0.32110(2) 0.17390(2) 0.99775(2) 0.02749(9) Uani 1 1 d . U . . .
N1A3 N 0.4890(2) 0.29893(18) 0.93651(14) 0.0305(8) Uani 1 1 d . U . . .
N1A4 N 0.1501(2) 0.02022(18) 1.04601(14) 0.0302(8) Uani 1 1 d . U . . .
N1B3 N 0.3283(2) 0.22188(16) 0.88347(13) 0.0267(8) Uani 1 1 d . U . . .
N1B4 N 0.2943(2) 0.11521(18) 1.10471(14) 0.0292(8) Uani 1 1 d . U . . .
N1C3 N 0.0451(2) 0.21360(18) 0.93036(16) 0.0356(9) Uani 1 1 d . U . . .
N1C4 N 0.5968(3) 0.1499(2) 1.08668(17) 0.0399(9) Uani 1 1 d . U . . .
N2A3 N 0.5144(2) 0.29054(18) 0.98998(15) 0.0343(9) Uani 1 1 d . U . . .
N2A4 N 0.1289(2) 0.0185(2) 0.99010(15) 0.0374(9) Uani 1 1 d . U . . .
N2B3 N 0.1801(2) 0.19056(16) 0.89497(13) 0.0263(8) Uani 1 1 d . U . . .
N2B4 N 0.4471(2) 0.16278(17) 1.10988(14) 0.0301(8) Uani 1 1 d . U . . .
N2C3 N -0.0215(3) 0.2244(2) 0.88965(18) 0.0612(12) Uani 1 1 d . U . . .
N2C4 N 0.6659(3) 0.1471(3) 1.12998(19) 0.0642(13) Uani 1 1 d . U . . .
C1A3 C 0.5563(3) 0.3592(2) 1.02018(19) 0.0406(12) Uani 1 1 d . U . . .
H1A3 H 0.5817 0.3714 1.0599 0.049 Uiso 1 1 calc R . . . .
C1A4 C 0.1045(3) -0.0527(3) 0.96639(19) 0.0436(12) Uani 1 1 d . U . . .
H1A4 H 0.0851 -0.0719 0.9266 0.052 Uiso 1 1 calc R . . . .
C1B3 C 0.2730(3) 0.19519(19) 0.91963(16) 0.0245(9) Uani 1 1 d . U . . .
C1B4 C 0.3581(3) 0.1512(2) 1.07643(17) 0.0262(9) Uani 1 1 d . U . . .
C1C3 C -0.0466(4) 0.2798(3) 0.9153(3) 0.0811(19) Uani 1 1 d . U . . .
H1C3 H -0.0932 0.3000 0.8974 0.097 Uiso 1 1 calc R . . . .
C1C4 C 0.6980(5) 0.0932(4) 1.1073(3) 0.086(2) Uani 1 1 d . U . . .
H1C4 H 0.7486 0.0785 1.1273 0.103 Uiso 1 1 calc R . . . .
C1Q C 0.4348(3) 0.2355(2) 0.89219(17) 0.0337(11) Uani 1 1 d . U . . .
H1Q H 0.4645 0.2055 0.8708 0.040 Uiso 1 1 calc R . . . .
C1Q' C 0.1867(3) 0.0902(2) 1.08636(17) 0.0333(10) Uani 1 1 d . U . . .
H1QA H 0.1571 0.0852 1.1197 0.040 Uiso 1 1 calc R . . . .
H1QB H 0.1660 0.1282 1.0693 0.040 Uiso 1 1 calc R . . . .
C2A3 C 0.5589(3) 0.4118(2) 0.98693(19) 0.0431(12) Uani 1 1 d . U . . .
H2A3 H 0.5862 0.4644 0.9990 0.052 Uiso 1 1 calc R . . . .
C2A4 C 0.1101(3) -0.0968(3) 1.0055(2) 0.0479(13) Uani 1 1 d . U . . .
H2A4 H 0.0960 -0.1493 0.9982 0.058 Uiso 1 1 calc R . . . .
C2B3 C 0.2710(4) 0.2339(2) 0.83759(18) 0.0402(12) Uani 1 1 d . U . . .
H2B3 H 0.2929 0.2525 0.8068 0.048 Uiso 1 1 calc R . . . .
C2B4 C 0.3427(3) 0.1048(2) 1.15459(18) 0.0397(12) Uani 1 1 d . U . . .
H2B4 H 0.3132 0.0807 1.1813 0.048 Uiso 1 1 calc R . . . .
C2C3 C 0.0024(4) 0.3052(3) 0.9710(3) 0.0702(17) Uani 1 1 d . U . . .
H2C3 H -0.0033 0.3447 0.9977 0.084 Uiso 1 1 calc R . . . .
C2C4 C 0.6505(5) 0.0609(3) 1.0520(3) 0.089(2) Uani 1 1 d . U . . .
H2C4 H 0.6604 0.0210 1.0276 0.107 Uiso 1 1 calc R . . . .
C2Q C 0.0924(3) 0.1592(2) 0.91588(18) 0.0299(10) Uani 1 1 d . U . . .
H2QA H 0.0456 0.1169 0.8865 0.036 Uiso 1 1 calc R . . . .
H2QB H 0.1113 0.1401 0.9497 0.036 Uiso 1 1 calc R . . . .
C2Q' C 0.5412(3) 0.2002(2) 1.09701(19) 0.0378(11) Uani 1 1 d . U . . .
H2QC H 0.5287 0.2209 1.0632 0.045 Uiso 1 1 calc R . . . .
H2QD H 0.5802 0.2421 1.1291 0.045 Uiso 1 1 calc R . . . .
C3A3 C 0.5144(3) 0.3719(2) 0.93380(19) 0.0390(11) Uani 1 1 d . U . . .
H3A3 H 0.5030 0.3911 0.9010 0.047 Uiso 1 1 calc R . . . .
C3A4 C 0.1398(3) -0.0484(2) 1.0559(2) 0.0454(12) Uani 1 1 d . U . . .
H3A4 H 0.1515 -0.0604 1.0919 0.054 Uiso 1 1 calc R . . . .
C3B3 C 0.1777(3) 0.2140(2) 0.84504(17) 0.0362(11) Uani 1 1 d . U . . .
H3B3 H 0.1209 0.2159 0.8204 0.043 Uiso 1 1 calc R . . . .
C3B4 C 0.4390(3) 0.1350(2) 1.15784(18) 0.0402(12) Uani 1 1 d . U . . .
H3B4 H 0.4916 0.1371 1.1874 0.048 Uiso 1 1 calc R . . . .
C3C3 C 0.0612(3) 0.2616(2) 0.9799(2) 0.0528(13) Uani 1 1 d . U . . .
H3C3 H 0.1048 0.2646 1.0142 0.063 Uiso 1 1 calc R . . . .
C3C4 C 0.5858(4) 0.0993(3) 1.0398(2) 0.0612(15) Uani 1 1 d . U . . .
H3C4 H 0.5414 0.0914 1.0047 0.073 Uiso 1 1 calc R . . . .
Ag1D Ag 0.5000 0.5000 1.5000 0.03099(13) Uani 1 2 d S TU P . .
N1A6 N 0.4559(2) 0.50235(16) 1.34961(13) 0.0244(8) Uani 1 1 d . U . . .
N1B6 N 0.5700(2) 0.60512(16) 1.42208(14) 0.0242(8) Uani 1 1 d . U . . .
N1C6 N 0.4950(2) 0.72163(17) 1.56755(13) 0.0285(8) Uani 1 1 d . U . . .
N2A6 N 0.4036(2) 0.44743(18) 1.37189(14) 0.0322(9) Uani 1 1 d . U . . .
N2B6 N 0.5798(2) 0.67071(16) 1.50296(14) 0.0249(8) Uani 1 1 d . U . . .
N2C6 N 0.5053(3) 0.79418(19) 1.56713(15) 0.0425(10) Uani 1 1 d . U . . .
C1A6 C 0.3158(3) 0.4226(2) 1.33752(18) 0.0358(11) Uani 1 1 d . U . . .
H1A6 H 0.2624 0.3837 1.3424 0.043 Uiso 1 1 calc R . . . .
C1B6 C 0.5559(3) 0.5990(2) 1.47470(17) 0.0244(9) Uani 1 1 d . U . . .
C1C6 C 0.4179(4) 0.8005(3) 1.5697(2) 0.0537(14) Uani 1 1 d . U . . .
H1C6 H 0.4023 0.8455 1.5701 0.064 Uiso 1 1 calc R . . . .
C1S C 0.5576(3) 0.5422(2) 1.37613(17) 0.0322(10) Uani 1 1 d . U . . .
H1SA H 0.5924 0.5607 1.3472 0.039 Uiso 1 1 calc R . . . .
H1SB H 0.5888 0.5075 1.3912 0.039 Uiso 1 1 calc R . . . .
C2A6 C 0.3096(3) 0.4587(2) 1.29377(19) 0.0428(12) Uani 1 1 d . U . . .
H2A6 H 0.2539 0.4499 1.2641 0.051 Uiso 1 1 calc R . . . .
C2B6 C 0.6005(3) 0.6786(2) 1.41771(18) 0.0299(10) Uani 1 1 d . U . . .
H2B6 H 0.6146 0.6965 1.3852 0.036 Uiso 1 1 calc R . . . .
C2C6 C 0.3513(4) 0.7341(3) 1.5719(2) 0.0558(14) Uani 1 1 d . U . . .
H2C6 H 0.2841 0.7252 1.5740 0.067 Uiso 1 1 calc R . . . .
C2S C 0.5751(3) 0.6931(2) 1.56203(17) 0.0298(10) Uani 1 1 d . U . . .
H2SA H 0.5677 0.6496 1.5797 0.036 Uiso 1 1 calc R . . . .
H2SB H 0.6380 0.7317 1.5826 0.036 Uiso 1 1 calc R . . . .
C3A6 C 0.4004(3) 0.5097(2) 1.30218(18) 0.0371(11) Uani 1 1 d . U . . .
H3A6 H 0.4210 0.5439 1.2792 0.044 Uiso 1 1 calc R . . . .
C3B6 C 0.6061(3) 0.7192(2) 1.46833(18) 0.0300(10) Uani 1 1 d . U . . .
H3B6 H 0.6248 0.7720 1.4787 0.036 Uiso 1 1 calc R . . . .
C3C6 C 0.4016(3) 0.6846(3) 1.57067(19) 0.0442(12) Uani 1 1 d . U . . .
H3C6 H 0.3765 0.6335 1.5717 0.053 Uiso 1 1 calc R . . . .
C11M C 0.1786(3) 0.0630(2) 1.25435(15) 0.0206(9) Uani 1 1 d . U . . .
C12M C 0.2772(3) 0.0901(2) 1.28516(15) 0.0229(9) Uani 1 1 d . U . . .
H12M H 0.2990 0.1372 1.3108 0.028 Uiso 1 1 calc R . . . .
C13M C 0.3443(3) 0.0508(2) 1.27973(16) 0.0284(10) Uani 1 1 d . U . . .
H13M H 0.4102 0.0713 1.3014 0.034 Uiso 1 1 calc R . . . .
C14M C 0.3148(3) -0.0182(2) 1.24261(17) 0.0323(10) Uani 1 1 d . U . . .
H14M H 0.3604 -0.0448 1.2378 0.039 Uiso 1 1 calc R . . . .
C15M C 0.2178(3) -0.0474(2) 1.21282(17) 0.0312(10) Uani 1 1 d . U . . .
H15M H 0.1959 -0.0954 1.1882 0.037 Uiso 1 1 calc R . . . .
C16M C 0.1525(3) -0.00765(19) 1.21842(16) 0.0229(9) Uani 1 1 d . U . . .
H16M H 0.0866 -0.0292 1.1969 0.027 Uiso 1 1 calc R . . . .
C21M C -0.0122(3) 0.0564(2) 1.24143(17) 0.0253(9) Uani 1 1 d . U . . .
C22M C -0.0572(3) 0.0250(2) 1.18444(19) 0.0339(11) Uani 1 1 d . U . . .
H22M H -0.0201 0.0369 1.1568 0.041 Uiso 1 1 calc R . . . .
C23M C -0.1542(3) -0.0228(2) 1.1663(2) 0.0532(14) Uani 1 1 d . U . . .
H23M H -0.1829 -0.0416 1.1271 0.064 Uiso 1 1 calc R . . . .
C24M C -0.2079(3) -0.0425(2) 1.2061(3) 0.0648(17) Uani 1 1 d . U . . .
H24M H -0.2736 -0.0757 1.1943 0.078 Uiso 1 1 calc R . . . .
C25M C -0.1664(4) -0.0139(2) 1.2628(3) 0.0622(16) Uani 1 1 d . U . . .
H25M H -0.2034 -0.0275 1.2901 0.075 Uiso 1 1 calc R . . . .
C26M C -0.0706(3) 0.0348(2) 1.2801(2) 0.0391(11) Uani 1 1 d . U . . .
H26M H -0.0436 0.0543 1.3194 0.047 Uiso 1 1 calc R . . . .
C31M C 0.1270(3) 0.1585(2) 1.32530(16) 0.0199(9) Uani 1 1 d . U . . .
C32M C 0.1329(3) 0.1219(2) 1.37025(17) 0.0310(10) Uani 1 1 d . U . . .
H32M H 0.1255 0.0702 1.3618 0.037 Uiso 1 1 calc R . . . .
C33M C 0.1490(3) 0.1577(2) 1.42637(18) 0.0372(11) Uani 1 1 d . U . . .
H33M H 0.1517 0.1302 1.4551 0.045 Uiso 1 1 calc R . . . .
C34M C 0.1611(3) 0.2326(2) 1.44082(18) 0.0333(10) Uani 1 1 d . U . . .
H34M H 0.1718 0.2572 1.4792 0.040 Uiso 1 1 calc R . . . .
C35M C 0.1573(3) 0.2712(2) 1.39828(18) 0.0315(10) Uani 1 1 d . U . . .
H35M H 0.1663 0.3231 1.4074 0.038 Uiso 1 1 calc R . . . .
C36M C 0.1405(3) 0.2345(2) 1.34199(16) 0.0241(9) Uani 1 1 d . U . . .
H36M H 0.1382 0.2626 1.3136 0.029 Uiso 1 1 calc R . . . .
C41M C 0.1196(3) 0.17178(19) 1.21724(15) 0.0213(9) Uani 1 1 d . U . . .
C42M C 0.0437(3) 0.1887(2) 1.18377(16) 0.0267(10) Uani 1 1 d . U . . .
H42M H -0.0226 0.1649 1.1854 0.032 Uiso 1 1 calc R . . . .
C43M C 0.0609(3) 0.2382(2) 1.14865(17) 0.0328(11) Uani 1 1 d . U . . .
H43M H 0.0068 0.2464 1.1260 0.039 Uiso 1 1 calc R . . . .
C44M C 0.1560(3) 0.2756(2) 1.14646(17) 0.0351(11) Uani 1 1 d . U . . .
H44M H 0.1684 0.3105 1.1230 0.042 Uiso 1 1 calc R . . . .
C45M C 0.2335(3) 0.2615(2) 1.17908(17) 0.0356(11) Uani 1 1 d . U . . .
H45M H 0.2996 0.2866 1.1779 0.043 Uiso 1 1 calc R . . . .
C46M C 0.2147(3) 0.2110(2) 1.21331(16) 0.0293(10) Uani 1 1 d . U . . .
H46M H 0.2692 0.2026 1.2353 0.035 Uiso 1 1 calc R . . . .
B1M B 0.1019(3) 0.1128(2) 1.25963(19) 0.0218(10) Uani 1 1 d . U . . .
C11O C 0.6819(3) 0.2648(2) 0.74394(15) 0.0221(9) Uani 1 1 d . U . . .
C12O C 0.7049(3) 0.3335(2) 0.72756(17) 0.0315(10) Uani 1 1 d . U . . .
H12O H 0.6537 0.3542 0.7178 0.038 Uiso 1 1 calc R . . . .
C13O C 0.8008(3) 0.3718(2) 0.7253(2) 0.0462(13) Uani 1 1 d . U . . .
H13O H 0.8136 0.4170 0.7126 0.055 Uiso 1 1 calc R . . . .
C14O C 0.8766(3) 0.3452(3) 0.7411(2) 0.0561(15) Uani 1 1 d . U . . .
H14O H 0.9424 0.3728 0.7410 0.067 Uiso 1 1 calc R . . . .
C15O C 0.8574(3) 0.2779(2) 0.7573(2) 0.0470(13) Uani 1 1 d . U . . .
H15O H 0.9097 0.2586 0.7678 0.056 Uiso 1 1 calc R . . . .
C16O C 0.7618(3) 0.2390(2) 0.75811(17) 0.0287(10) Uani 1 1 d . U . . .
H16O H 0.7498 0.1924 0.7688 0.034 Uiso 1 1 calc R . . . .
C21O C 0.5552(3) 0.16353(19) 0.78588(16) 0.0215(9) Uani 1 1 d . U . . .
C22O C 0.6238(3) 0.1806(2) 0.83727(17) 0.0285(10) Uani 1 1 d . U . . .
H22O H 0.6798 0.2238 0.8451 0.034 Uiso 1 1 calc R . . . .
C23O C 0.6137(3) 0.1373(2) 0.87724(17) 0.0348(11) Uani 1 1 d . U . . .
H23O H 0.6629 0.1508 0.9112 0.042 Uiso 1 1 calc R . . . .
C24O C 0.5324(3) 0.0745(2) 0.86795(18) 0.0357(11) Uani 1 1 d . U . . .
H24O H 0.5260 0.0440 0.8948 0.043 Uiso 1 1 calc R . . . .
C25O C 0.4607(3) 0.0570(2) 0.81892(17) 0.0289(10) Uani 1 1 d . U . . .
H25O H 0.4036 0.0147 0.8122 0.035 Uiso 1 1 calc R . . . .
C26O C 0.4719(3) 0.1010(2) 0.77950(16) 0.0245(9) Uani 1 1 d . U . . .
H26O H 0.4208 0.0883 0.7465 0.029 Uiso 1 1 calc R . . . .
C31O C 0.4908(3) 0.2610(2) 0.74032(15) 0.0201(9) Uani 1 1 d . U . . .
C32O C 0.5168(3) 0.3306(2) 0.77853(16) 0.0232(9) Uani 1 1 d . U . . .
H32O H 0.5802 0.3489 0.8033 0.028 Uiso 1 1 calc R . . . .
C33O C 0.4538(3) 0.3732(2) 0.78142(17) 0.0270(10) Uani 1 1 d . U . . .
H33O H 0.4751 0.4204 0.8071 0.032 Uiso 1 1 calc R . . . .
C34O C 0.3601(3) 0.3472(2) 0.74702(17) 0.0294(10) Uani 1 1 d . U . . .
H34O H 0.3165 0.3761 0.7489 0.035 Uiso 1 1 calc R . . . .
C35O C 0.3309(3) 0.2790(2) 0.71000(16) 0.0284(10) Uani 1 1 d . U . . .
H35O H 0.2664 0.2606 0.6864 0.034 Uiso 1 1 calc R . . . .
C36O C 0.3942(3) 0.2366(2) 0.70660(16) 0.0247(9) Uani 1 1 d . U . . .
H36O H 0.3717 0.1896 0.6807 0.030 Uiso 1 1 calc R . . . .
C41O C 0.5430(2) 0.1605(2) 0.67265(16) 0.0206(9) Uani 1 1 d . U . . .
C42O C 0.5449(3) 0.1960(2) 0.62706(16) 0.0255(9) Uani 1 1 d . U . . .
H42O H 0.5500 0.2472 0.6342 0.031 Uiso 1 1 calc R . . . .
C43O C 0.5398(3) 0.1606(2) 0.57237(17) 0.0318(10) Uani 1 1 d . U . . .
H43O H 0.5423 0.1875 0.5432 0.038 Uiso 1 1 calc R . . . .
C44O C 0.5311(3) 0.0856(2) 0.56041(17) 0.0327(10) Uani 1 1 d . U . . .
H44O H 0.5287 0.0607 0.5232 0.039 Uiso 1 1 calc R . . . .
C45O C 0.5258(3) 0.0478(2) 0.60343(17) 0.0280(10) Uani 1 1 d . U . . .
H45O H 0.5177 -0.0040 0.5956 0.034 Uiso 1 1 calc R . . . .
C46O C 0.5323(3) 0.0848(2) 0.65832(16) 0.0246(9) Uani 1 1 d . U . . .
H46O H 0.5292 0.0573 0.6872 0.030 Uiso 1 1 calc R . . . .
B11O B 0.5676(3) 0.2121(2) 0.73711(19) 0.0217(10) Uani 1 1 d . U . . .
C11N C 0.8610(3) 0.41866(19) 1.27392(16) 0.0215(9) Uani 1 1 d . U . . .
C12N C 0.9562(3) 0.4515(2) 1.30778(16) 0.0267(9) Uani 1 1 d . U . . .
H12N H 0.9693 0.4967 1.3346 0.032 Uiso 1 1 calc R . . . .
C13N C 1.0330(3) 0.4215(2) 1.30427(17) 0.0301(10) Uani 1 1 d . U . . .
H13N H 1.0966 0.4463 1.3280 0.036 Uiso 1 1 calc R . . . .
C14N C 1.0162(3) 0.3559(2) 1.26628(18) 0.0330(11) Uani 1 1 d . U . . .
H14N H 1.0675 0.3343 1.2640 0.040 Uiso 1 1 calc R . . . .
C15N C 0.9234(3) 0.3216(2) 1.23125(18) 0.0309(10) Uani 1 1 d . U . . .
H15N H 0.9111 0.2763 1.2047 0.037 Uiso 1 1 calc R . . . .
C16N C 0.8486(3) 0.3526(2) 1.23451(17) 0.0273(10) Uani 1 1 d . U . . .
H16N H 0.7862 0.3284 1.2092 0.033 Uiso 1 1 calc R . . . .
C21N C 0.6657(3) 0.3909(2) 1.27345(16) 0.0247(9) Uani 1 1 d . U . . .
C22N C 0.6585(3) 0.3201(2) 1.28427(17) 0.0314(10) Uani 1 1 d . U . . .
H22N H 0.7164 0.3055 1.2895 0.038 Uiso 1 1 calc R . . . .
C23N C 0.5696(3) 0.2704(2) 1.28756(19) 0.0430(12) Uani 1 1 d . U . . .
H23N H 0.5678 0.2233 1.2955 0.052 Uiso 1 1 calc R . . . .
C24N C 0.4850(3) 0.2892(3) 1.2795(2) 0.0511(13) Uani 1 1 d . U . . .
H24N H 0.4243 0.2552 1.2816 0.061 Uiso 1 1 calc R . . . .
C25N C 0.4880(3) 0.3575(2) 1.26835(19) 0.0442(12) Uani 1 1 d . U . . .
H25N H 0.4293 0.3709 1.2627 0.053 Uiso 1 1 calc R . . . .
C26N C 0.5768(3) 0.4069(2) 1.26534(17) 0.0333(10) Uani 1 1 d . U . . .
H26N H 0.5770 0.4537 1.2574 0.040 Uiso 1 1 calc R . . . .
C31N C 0.7662(3) 0.5000(2) 1.22645(16) 0.0221(9) Uani 1 1 d . U . . .
C32N C 0.6902(3) 0.4804(2) 1.17856(17) 0.0314(10) Uani 1 1 d . U . . .
H32N H 0.6360 0.4367 1.1740 0.038 Uiso 1 1 calc R . . . .
C33N C 0.6896(3) 0.5217(2) 1.13698(17) 0.0373(11) Uani 1 1 d . U . . .
H33N H 0.6351 0.5064 1.1055 0.045 Uiso 1 1 calc R . . . .
C34N C 0.7679(3) 0.5847(2) 1.14126(18) 0.0373(11) Uani 1 1 d . U . . .
H34N H 0.7675 0.6134 1.1133 0.045 Uiso 1 1 calc R . . . .
C35N C 0.8474(3) 0.6053(2) 1.18738(17) 0.0319(10) Uani 1 1 d . U . . .
H35N H 0.9027 0.6479 1.1908 0.038 Uiso 1 1 calc R . . . .
C36N C 0.8456(3) 0.5633(2) 1.22834(17) 0.0262(9) Uani 1 1 d . U . . .
H36N H 0.9008 0.5780 1.2593 0.031 Uiso 1 1 calc R . . . .
C41N C 0.7922(2) 0.50879(19) 1.34031(15) 0.0181(8) Uani 1 1 d . U . . .
C42N C 0.7990(3) 0.5840(2) 1.35232(16) 0.0237(9) Uani 1 1 d . U . . .
H42N H 0.7947 0.6085 1.3218 0.028 Uiso 1 1 calc R . . . .
C43N C 0.8115(3) 0.6247(2) 1.40652(17) 0.0292(10) Uani 1 1 d . U . . .
H43N H 0.8154 0.6757 1.4123 0.035 Uiso 1 1 calc R . . . .
C44N C 0.8183(3) 0.5915(2) 1.45222(17) 0.0324(10) Uani 1 1 d . U . . .
H44N H 0.8265 0.6189 1.4895 0.039 Uiso 1 1 calc R . . . .
C45N C 0.8130(3) 0.5171(2) 1.44220(17) 0.0305(10) Uani 1 1 d . U . . .
H45N H 0.8183 0.4932 1.4730 0.037 Uiso 1 1 calc R . . . .
C46N C 0.8000(3) 0.4774(2) 1.38778(16) 0.0254(9) Uani 1 1 d . U . . .
H46N H 0.7961 0.4264 1.3823 0.030 Uiso 1 1 calc R . . . .
B1N B 0.7704(3) 0.4542(2) 1.27732(19) 0.0224(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1A C1B1 2.080(4) . ?
Ag1A C1B2 2.078(4) . ?
N1A1 N2A1 1.361(4) . ?
N1A1 C1P 1.434(5) . ?
N1A1 C3A1 1.349(5) . ?
N1A2 N2A2 1.348(4) . ?
N1A2 C1P' 1.438(5) . ?
N1A2 C3A2 1.336(5) . ?
N1B1 C1B1 1.363(4) . ?
N1B1 C1P 1.467(5) . ?
N1B1 C2B1 1.380(4) . ?
N1B2 C1B2 1.360(5) . ?
N1B2 C1P' 1.461(5) . ?
N1B2 C2B2 1.379(4) . ?
N1C1 N2C1 1.366(4) . ?
N1C1 C2P 1.444(5) . ?
N1C1 C3C1 1.344(5) . ?
N1C2 N2C2 1.359(4) . ?
N1C2 C2P' 1.433(5) . ?
N1C2 C3C2 1.364(5) . ?
N2A1 C1A1 1.317(5) . ?
N2A2 C1A2 1.328(5) . ?
N2B1 C1B1 1.357(5) . ?
N2B1 C2P 1.458(5) . ?
N2B1 C3B1 1.381(4) . ?
N2B2 C1B2 1.351(4) . ?
N2B2 C2P' 1.461(5) . ?
N2B2 C3B2 1.383(4) . ?
N2C1 C1C1 1.309(6) . ?
N2C2 C1C2 1.320(5) . ?
C1A1 H1A1 0.9500 . ?
C1A1 C2A1 1.392(6) . ?
C1A2 H1A2 0.9500 . ?
C1A2 C2A2 1.377(7) . ?
C1C1 H1C1 0.9500 . ?
C1C1 C2C1 1.356(7) . ?
C1C2 H1C2 0.9500 . ?
C1C2 C2C2 1.390(6) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1P' H1PC 0.9900 . ?
C1P' H1PD 0.9900 . ?
C2A1 H2A1 0.9500 . ?
C2A1 C3A1 1.355(5) . ?
C2A2 H2A2 0.9500 . ?
C2A2 C3A2 1.340(6) . ?
C2B1 H2B1 0.9500 . ?
C2B1 C3B1 1.327(5) . ?
C2B2 H2B2 0.9500 . ?
C2B2 C3B2 1.337(5) . ?
C2C1 H2C1 0.9500 . ?
C2C1 C3C1 1.366(6) . ?
C2C2 H2C2 0.9500 . ?
C2C2 C3C2 1.347(6) . ?
C2P H2PA 0.9900 . ?
C2P H2PB 0.9900 . ?
C2P' H2PC 0.9900 . ?
C2P' H2PD 0.9900 . ?
C3A1 H3A1 0.9500 . ?
C3A2 H3A2 0.9500 . ?
C3B1 H3B1 0.9500 . ?
C3B2 H3B2 0.9500 . ?
C3C1 H3C1 0.9500 . ?
C3C2 H3C2 0.9500 . ?
Ag1C C1B5 2.074(4) 2_567 ?
Ag1C C1B5 2.074(4) . ?
N1A5 N2A5 1.342(4) . ?
N1A5 C1R 1.442(5) . ?
N1A5 C3A5 1.350(5) . ?
N1B5 C1B5 1.352(5) . ?
N1B5 C1R 1.462(5) . ?
N1B5 C2B5 1.363(5) . ?
N1C5 N2C5 1.361(5) . ?
N1C5 C2R 1.438(6) . ?
N1C5 C3C5 1.332(7) . ?
N2A5 C1A5 1.331(5) . ?
N2B5 C1B5 1.351(5) . ?
N2B5 C2R 1.461(5) . ?
N2B5 C3B5 1.370(5) . ?
N2C5 C1C5 1.324(7) . ?
C1A5 H1A5 0.9500 . ?
C1A5 C2A5 1.398(6) . ?
C1C5 H1C5 0.9500 . ?
C1C5 C2C5 1.391(9) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C2A5 H2A5 0.9500 . ?
C2A5 C3A5 1.357(6) . ?
C2B5 H2B5 0.9500 . ?
C2B5 C3B5 1.343(6) . ?
C2C5 H2C5 0.9500 . ?
C2C5 C3C5 1.368(7) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
C3A5 H3A5 0.9500 . ?
C3B5 H3B5 0.9500 . ?
C3C5 H3C5 0.9500 . ?
Ag1B C1B3 2.078(4) . ?
Ag1B C1B4 2.070(4) . ?
N1A3 N2A3 1.353(4) . ?
N1A3 C1Q 1.426(5) . ?
N1A3 C3A3 1.359(5) . ?
N1A4 N2A4 1.350(4) . ?
N1A4 C1Q' 1.435(5) . ?
N1A4 C3A4 1.350(5) . ?
N1B3 C1B3 1.356(4) . ?
N1B3 C1Q 1.462(5) . ?
N1B3 C2B3 1.378(5) . ?
N1B4 C1B4 1.347(4) . ?
N1B4 C1Q' 1.462(5) . ?
N1B4 C2B4 1.383(5) . ?
N1C3 N2C3 1.356(5) . ?
N1C3 C2Q 1.428(5) . ?
N1C3 C3C3 1.342(5) . ?
N1C4 N2C4 1.356(5) . ?
N1C4 C2Q' 1.436(5) . ?
N1C4 C3C4 1.334(6) . ?
N2A3 C1A3 1.319(5) . ?
N2A4 C1A4 1.314(5) . ?
N2B3 C1B3 1.353(4) . ?
N2B3 C2Q 1.455(4) . ?
N2B3 C3B3 1.372(5) . ?
N2B4 C1B4 1.348(5) . ?
N2B4 C2Q' 1.460(5) . ?
N2B4 C3B4 1.378(5) . ?
N2C3 C1C3 1.315(6) . ?
N2C4 C1C4 1.325(7) . ?
C1A3 H1A3 0.9500 . ?
C1A3 C2A3 1.394(5) . ?
C1A4 H1A4 0.9500 . ?
C1A4 C2A4 1.387(6) . ?
C1C3 H1C3 0.9500 . ?
C1C3 C2C3 1.373(8) . ?
C1C4 H1C4 0.9500 . ?
C1C4 C2C4 1.373(8) . ?
C1Q H1Q 0.9500 . ?
C1Q' H1QA 0.9900 . ?
C1Q' H1QB 0.9900 . ?
C2A3 H2A3 0.9500 . ?
C2A3 C3A3 1.352(6) . ?
C2A4 H2A4 0.9500 . ?
C2A4 C3A4 1.344(6) . ?
C2B3 H2B3 0.9500 . ?
C2B3 C3B3 1.346(6) . ?
C2B4 H2B4 0.9500 . ?
C2B4 C3B4 1.332(5) . ?
C2C3 H2C3 0.9500 . ?
C2C3 C3C3 1.367(6) . ?
C2C4 H2C4 0.9500 . ?
C2C4 C3C4 1.370(7) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C2Q' H2QC 0.9900 . ?
C2Q' H2QD 0.9900 . ?
C3A3 H3A3 0.9500 . ?
C3A4 H3A4 0.9500 . ?
C3B3 H3B3 0.9500 . ?
C3B4 H3B4 0.9500 . ?
C3C3 H3C3 0.9500 . ?
C3C4 H3C4 0.9500 . ?
Ag1D C1B6 2.081(4) 2_668 ?
Ag1D C1B6 2.081(4) . ?
N1A6 N2A6 1.362(4) . ?
N1A6 C1S 1.438(5) . ?
N1A6 C3A6 1.355(5) . ?
N1B6 C1B6 1.360(5) . ?
N1B6 C1S 1.458(5) . ?
N1B6 C2B6 1.381(4) . ?
N1C6 N2C6 1.359(4) . ?
N1C6 C2S 1.430(5) . ?
N1C6 C3C6 1.359(5) . ?
N2A6 C1A6 1.317(5) . ?
N2B6 C1B6 1.355(5) . ?
N2B6 C2S 1.462(5) . ?
N2B6 C3B6 1.378(4) . ?
N2C6 C1C6 1.314(5) . ?
C1A6 H1A6 0.9500 . ?
C1A6 C2A6 1.375(5) . ?
C1C6 H1C6 0.9500 . ?
C1C6 C2C6 1.379(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2A6 H2A6 0.9500 . ?
C2A6 C3A6 1.360(5) . ?
C2B6 H2B6 0.9500 . ?
C2B6 C3B6 1.332(5) . ?
C2C6 H2C6 0.9500 . ?
C2C6 C3C6 1.349(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3A6 H3A6 0.9500 . ?
C3B6 H3B6 0.9500 . ?
C3C6 H3C6 0.9500 . ?
C11M C12M 1.407(5) . ?
C11M C16M 1.403(5) . ?
C11M B1M 1.661(5) . ?
C12M H12M 0.9500 . ?
C12M C13M 1.396(5) . ?
C13M H13M 0.9500 . ?
C13M C14M 1.388(5) . ?
C14M H14M 0.9500 . ?
C14M C15M 1.381(5) . ?
C15M H15M 0.9500 . ?
C15M C16M 1.381(5) . ?
C16M H16M 0.9500 . ?
C21M C22M 1.398(5) . ?
C21M C26M 1.407(5) . ?
C21M B1M 1.641(6) . ?
C22M H22M 0.9500 . ?
C22M C23M 1.396(5) . ?
C23M H23M 0.9500 . ?
C23M C24M 1.379(7) . ?
C24M H24M 0.9500 . ?
C24M C25M 1.376(7) . ?
C25M H25M 0.9500 . ?
C25M C26M 1.387(6) . ?
C26M H26M 0.9500 . ?
C31M C32M 1.406(5) . ?
C31M C36M 1.397(5) . ?
C31M B1M 1.634(6) . ?
C32M H32M 0.9500 . ?
C32M C33M 1.386(5) . ?
C33M H33M 0.9500 . ?
C33M C34M 1.377(5) . ?
C34M H34M 0.9500 . ?
C34M C35M 1.378(5) . ?
C35M H35M 0.9500 . ?
C35M C36M 1.393(5) . ?
C36M H36M 0.9500 . ?
C41M C42M 1.407(5) . ?
C41M C46M 1.397(5) . ?
C41M B1M 1.655(5) . ?
C42M H42M 0.9500 . ?
C42M C43M 1.384(5) . ?
C43M H43M 0.9500 . ?
C43M C44M 1.376(5) . ?
C44M H44M 0.9500 . ?
C44M C45M 1.386(5) . ?
C45M H45M 0.9500 . ?
C45M C46M 1.383(5) . ?
C46M H46M 0.9500 . ?
C11O C12O 1.407(5) . ?
C11O C16O 1.397(5) . ?
C11O B11O 1.643(5) . ?
C12O H12O 0.9500 . ?
C12O C13O 1.390(5) . ?
C13O H13O 0.9500 . ?
C13O C14O 1.361(6) . ?
C14O H14O 0.9500 . ?
C14O C15O 1.379(6) . ?
C15O H15O 0.9500 . ?
C15O C16O 1.379(5) . ?
C16O H16O 0.9500 . ?
C21O C22O 1.400(5) . ?
C21O C26O 1.407(5) . ?
C21O B11O 1.636(5) . ?
C22O H22O 0.9500 . ?
C22O C23O 1.386(5) . ?
C23O H23O 0.9500 . ?
C23O C24O 1.382(5) . ?
C24O H24O 0.9500 . ?
C24O C25O 1.381(5) . ?
C25O H25O 0.9500 . ?
C25O C26O 1.385(5) . ?
C26O H26O 0.9500 . ?
C31O C32O 1.412(5) . ?
C31O C36O 1.409(5) . ?
C31O B11O 1.647(5) . ?
C32O H32O 0.9500 . ?
C32O C33O 1.387(5) . ?
C33O H33O 0.9500 . ?
C33O C34O 1.383(5) . ?
C34O H34O 0.9500 . ?
C34O C35O 1.376(5) . ?
C35O H35O 0.9500 . ?
C35O C36O 1.387(5) . ?
C36O H36O 0.9500 . ?
C41O C42O 1.403(5) . ?
C41O C46O 1.395(5) . ?
C41O B11O 1.649(6) . ?
C42O H42O 0.9500 . ?
C42O C43O 1.383(5) . ?
C43O H43O 0.9500 . ?
C43O C44O 1.385(5) . ?
C44O H44O 0.9500 . ?
C44O C45O 1.376(5) . ?
C45O H45O 0.9500 . ?
C45O C46O 1.392(5) . ?
C46O H46O 0.9500 . ?
C11N C12N 1.397(5) . ?
C11N C16N 1.411(5) . ?
C11N B1N 1.644(5) . ?
C12N H12N 0.9500 . ?
C12N C13N 1.395(5) . ?
C13N H13N 0.9500 . ?
C13N C14N 1.372(5) . ?
C14N H14N 0.9500 . ?
C14N C15N 1.385(5) . ?
C15N H15N 0.9500 . ?
C15N C16N 1.379(5) . ?
C16N H16N 0.9500 . ?
C21N C22N 1.406(5) . ?
C21N C26N 1.394(5) . ?
C21N B1N 1.630(5) . ?
C22N H22N 0.9500 . ?
C22N C23N 1.392(5) . ?
C23N H23N 0.9500 . ?
C23N C24N 1.363(6) . ?
C24N H24N 0.9500 . ?
C24N C25N 1.371(6) . ?
C25N H25N 0.9500 . ?
C25N C26N 1.386(5) . ?
C26N H26N 0.9500 . ?
C31N C32N 1.391(5) . ?
C31N C36N 1.405(5) . ?
C31N B1N 1.645(5) . ?
C32N H32N 0.9500 . ?
C32N C33N 1.391(5) . ?
C33N H33N 0.9500 . ?
C33N C34N 1.380(5) . ?
C34N H34N 0.9500 . ?
C34N C35N 1.392(5) . ?
C35N H35N 0.9500 . ?
C35N C36N 1.387(5) . ?
C36N H36N 0.9500 . ?
C41N C42N 1.397(5) . ?
C41N C46N 1.400(5) . ?
C41N B1N 1.648(6) . ?
C42N H42N 0.9500 . ?
C42N C43N 1.384(5) . ?
C43N H43N 0.9500 . ?
C43N C44N 1.382(5) . ?
C44N H44N 0.9500 . ?
C44N C45N 1.386(5) . ?
C45N H45N 0.9500 . ?
C45N C46N 1.380(5) . ?
C46N H46N 0.9500 . ?

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
_geom_angle_publ_flag
C1B2 Ag1A C1B1 174.32(15) . . ?
N2A1 N1A1 C1P 119.0(3) . . ?
C3A1 N1A1 N2A1 111.8(3) . . ?
C3A1 N1A1 C1P 129.2(4) . . ?
N2A2 N1A2 C1P' 119.1(3) . . ?
C3A2 N1A2 N2A2 112.5(4) . . ?
C3A2 N1A2 C1P' 128.4(4) . . ?
C1B1 N1B1 C1P 124.2(3) . . ?
C1B1 N1B1 C2B1 111.3(3) . . ?
C2B1 N1B1 C1P 124.3(3) . . ?
C1B2 N1B2 C1P' 123.6(3) . . ?
C1B2 N1B2 C2B2 111.6(3) . . ?
C2B2 N1B2 C1P' 124.8(3) . . ?
N2C1 N1C1 C2P 119.1(3) . . ?
C3C1 N1C1 N2C1 111.9(4) . . ?
C3C1 N1C1 C2P 128.3(4) . . ?
N2C2 N1C2 C2P' 119.8(3) . . ?
N2C2 N1C2 C3C2 110.9(4) . . ?
C3C2 N1C2 C2P' 129.1(3) . . ?
C1A1 N2A1 N1A1 103.7(3) . . ?
C1A2 N2A2 N1A2 102.4(4) . . ?
C1B1 N2B1 C2P 124.5(3) . . ?
C1B1 N2B1 C3B1 111.3(3) . . ?
C3B1 N2B1 C2P 124.1(3) . . ?
C1B2 N2B2 C2P' 123.5(3) . . ?
C1B2 N2B2 C3B2 111.5(3) . . ?
C3B2 N2B2 C2P' 124.9(3) . . ?
C1C1 N2C1 N1C1 103.4(4) . . ?
C1C2 N2C2 N1C2 104.0(3) . . ?
N2A1 C1A1 H1A1 123.7 . . ?
N2A1 C1A1 C2A1 112.7(4) . . ?
C2A1 C1A1 H1A1 123.7 . . ?
N2A2 C1A2 H1A2 123.5 . . ?
N2A2 C1A2 C2A2 113.1(4) . . ?
C2A2 C1A2 H1A2 123.5 . . ?
N1B1 C1B1 Ag1A 128.2(3) . . ?
N2B1 C1B1 Ag1A 128.3(3) . . ?
N2B1 C1B1 N1B1 103.4(3) . . ?
N1B2 C1B2 Ag1A 127.0(3) . . ?
N2B2 C1B2 Ag1A 128.3(3) . . ?
N2B2 C1B2 N1B2 103.5(3) . . ?
N2C1 C1C1 H1C1 123.4 . . ?
N2C1 C1C1 C2C1 113.1(5) . . ?
C2C1 C1C1 H1C1 123.4 . . ?
N2C2 C1C2 H1C2 123.6 . . ?
N2C2 C1C2 C2C2 112.7(4) . . ?
C2C2 C1C2 H1C2 123.6 . . ?
N1A1 C1P N1B1 112.0(3) . . ?
N1A1 C1P H1PA 109.2 . . ?
N1A1 C1P H1PB 109.2 . . ?
N1B1 C1P H1PA 109.2 . . ?
N1B1 C1P H1PB 109.2 . . ?
H1PA C1P H1PB 107.9 . . ?
N1A2 C1P' N1B2 113.1(3) . . ?
N1A2 C1P' H1PC 108.9 . . ?
N1A2 C1P' H1PD 108.9 . . ?
N1B2 C1P' H1PC 108.9 . . ?
N1B2 C1P' H1PD 108.9 . . ?
H1PC C1P' H1PD 107.8 . . ?
C1A1 C2A1 H2A1 127.7 . . ?
C3A1 C2A1 C1A1 104.6(4) . . ?
C3A1 C2A1 H2A1 127.7 . . ?
C1A2 C2A2 H2A2 127.8 . . ?
C3A2 C2A2 C1A2 104.4(5) . . ?
C3A2 C2A2 H2A2 127.8 . . ?
N1B1 C2B1 H2B1 126.6 . . ?
C3B1 C2B1 N1B1 106.9(3) . . ?
C3B1 C2B1 H2B1 126.6 . . ?
N1B2 C2B2 H2B2 126.7 . . ?
C3B2 C2B2 N1B2 106.6(3) . . ?
C3B2 C2B2 H2B2 126.7 . . ?
C1C1 C2C1 H2C1 127.1 . . ?
C1C1 C2C1 C3C1 105.9(5) . . ?
C3C1 C2C1 H2C1 127.1 . . ?
C1C2 C2C2 H2C2 127.7 . . ?
C3C2 C2C2 C1C2 104.7(4) . . ?
C3C2 C2C2 H2C2 127.7 . . ?
N1C1 C2P N2B1 111.8(3) . . ?
N1C1 C2P H2PA 109.3 . . ?
N1C1 C2P H2PB 109.3 . . ?
N2B1 C2P H2PA 109.3 . . ?
N2B1 C2P H2PB 109.3 . . ?
H2PA C2P H2PB 107.9 . . ?
N1C2 C2P' N2B2 112.0(3) . . ?
N1C2 C2P' H2PC 109.2 . . ?
N1C2 C2P' H2PD 109.2 . . ?
N2B2 C2P' H2PC 109.2 . . ?
N2B2 C2P' H2PD 109.2 . . ?
H2PC C2P' H2PD 107.9 . . ?
N1A1 C3A1 C2A1 107.2(4) . . ?
N1A1 C3A1 H3A1 126.4 . . ?
C2A1 C3A1 H3A1 126.4 . . ?
N1A2 C3A2 C2A2 107.6(4) . . ?
N1A2 C3A2 H3A2 126.2 . . ?
C2A2 C3A2 H3A2 126.2 . . ?
N2B1 C3B1 H3B1 126.4 . . ?
C2B1 C3B1 N2B1 107.1(3) . . ?
C2B1 C3B1 H3B1 126.4 . . ?
N2B2 C3B2 H3B2 126.6 . . ?
C2B2 C3B2 N2B2 106.8(3) . . ?
C2B2 C3B2 H3B2 126.6 . . ?
N1C1 C3C1 C2C1 105.6(5) . . ?
N1C1 C3C1 H3C1 127.2 . . ?
C2C1 C3C1 H3C1 127.2 . . ?
N1C2 C3C2 H3C2 126.2 . . ?
C2C2 C3C2 N1C2 107.6(4) . . ?
C2C2 C3C2 H3C2 126.2 . . ?
C1B5 Ag1C C1B5 180.00(8) 2_567 . ?
N2A5 N1A5 C1R 119.2(3) . . ?
N2A5 N1A5 C3A5 113.1(4) . . ?
C3A5 N1A5 C1R 127.6(4) . . ?
C1B5 N1B5 C1R 124.3(3) . . ?
C1B5 N1B5 C2B5 112.0(4) . . ?
C2B5 N1B5 C1R 123.7(4) . . ?
N2C5 N1C5 C2R 119.0(5) . . ?
C3C5 N1C5 N2C5 112.4(5) . . ?
C3C5 N1C5 C2R 128.6(5) . . ?
C1A5 N2A5 N1A5 103.4(3) . . ?
C1B5 N2B5 C2R 124.5(3) . . ?
C1B5 N2B5 C3B5 111.7(4) . . ?
C3B5 N2B5 C2R 123.7(4) . . ?
C1C5 N2C5 N1C5 104.0(5) . . ?
N2A5 C1A5 H1A5 123.9 . . ?
N2A5 C1A5 C2A5 112.2(4) . . ?
C2A5 C1A5 H1A5 123.9 . . ?
N1B5 C1B5 Ag1C 127.8(3) . . ?
N2B5 C1B5 Ag1C 128.6(3) . . ?
N2B5 C1B5 N1B5 103.3(3) . . ?
N2C5 C1C5 H1C5 124.2 . . ?
N2C5 C1C5 C2C5 111.6(6) . . ?
C2C5 C1C5 H1C5 124.2 . . ?
N1A5 C1R N1B5 112.6(3) . . ?
N1A5 C1R H1RA 109.1 . . ?
N1A5 C1R H1RB 109.1 . . ?
N1B5 C1R H1RA 109.1 . . ?
N1B5 C1R H1RB 109.1 . . ?
H1RA C1R H1RB 107.8 . . ?
C1A5 C2A5 H2A5 127.7 . . ?
C3A5 C2A5 C1A5 104.7(4) . . ?
C3A5 C2A5 H2A5 127.7 . . ?
N1B5 C2B5 H2B5 126.7 . . ?
C3B5 C2B5 N1B5 106.5(4) . . ?
C3B5 C2B5 H2B5 126.7 . . ?
C1C5 C2C5 H2C5 127.4 . . ?
C3C5 C2C5 C1C5 105.1(6) . . ?
C3C5 C2C5 H2C5 127.4 . . ?
N1C5 C2R N2B5 111.3(3) . . ?
N1C5 C2R H2RA 109.4 . . ?
N1C5 C2R H2RB 109.4 . . ?
N2B5 C2R H2RA 109.4 . . ?
N2B5 C2R H2RB 109.4 . . ?
H2RA C2R H2RB 108.0 . . ?
N1A5 C3A5 C2A5 106.6(4) . . ?
N1A5 C3A5 H3A5 126.7 . . ?
C2A5 C3A5 H3A5 126.7 . . ?
N2B5 C3B5 H3B5 126.8 . . ?
C2B5 C3B5 N2B5 106.5(4) . . ?
C2B5 C3B5 H3B5 126.8 . . ?
N1C5 C3C5 C2C5 106.8(6) . . ?
N1C5 C3C5 H3C5 126.6 . . ?
C2C5 C3C5 H3C5 126.6 . . ?
C1B4 Ag1B C1B3 175.61(15) . . ?
N2A3 N1A3 C1Q 120.0(3) . . ?
N2A3 N1A3 C3A3 111.8(3) . . ?
C3A3 N1A3 C1Q 127.9(4) . . ?
N2A4 N1A4 C1Q' 120.2(3) . . ?
N2A4 N1A4 C3A4 111.8(4) . . ?
C3A4 N1A4 C1Q' 127.9(4) . . ?
C1B3 N1B3 C1Q 124.0(3) . . ?
C1B3 N1B3 C2B3 111.3(4) . . ?
C2B3 N1B3 C1Q 124.7(3) . . ?
C1B4 N1B4 C1Q' 125.3(3) . . ?
C1B4 N1B4 C2B4 111.9(3) . . ?
C2B4 N1B4 C1Q' 122.8(3) . . ?
N2C3 N1C3 C2Q 119.2(4) . . ?
C3C3 N1C3 N2C3 111.9(4) . . ?
C3C3 N1C3 C2Q 128.8(4) . . ?
N2C4 N1C4 C2Q' 118.8(4) . . ?
C3C4 N1C4 N2C4 112.4(4) . . ?
C3C4 N1C4 C2Q' 128.6(4) . . ?
C1A3 N2A3 N1A3 104.2(3) . . ?
C1A4 N2A4 N1A4 103.5(3) . . ?
C1B3 N2B3 C2Q 124.7(3) . . ?
C1B3 N2B3 C3B3 111.4(3) . . ?
C3B3 N2B3 C2Q 123.7(3) . . ?
C1B4 N2B4 C2Q' 124.2(3) . . ?
C1B4 N2B4 C3B4 112.0(3) . . ?
C3B4 N2B4 C2Q' 123.8(3) . . ?
C1C3 N2C3 N1C3 104.3(5) . . ?
C1C4 N2C4 N1C4 103.2(5) . . ?
N2A3 C1A3 H1A3 124.0 . . ?
N2A3 C1A3 C2A3 112.0(4) . . ?
C2A3 C1A3 H1A3 124.0 . . ?
N2A4 C1A4 H1A4 123.5 . . ?
N2A4 C1A4 C2A4 112.9(4) . . ?
C2A4 C1A4 H1A4 123.5 . . ?
N1B3 C1B3 Ag1B 128.0(3) . . ?
N2B3 C1B3 Ag1B 127.9(3) . . ?
N2B3 C1B3 N1B3 104.0(3) . . ?
N1B4 C1B4 Ag1B 126.0(3) . . ?
N1B4 C1B4 N2B4 103.3(3) . . ?
N2B4 C1B4 Ag1B 130.6(3) . . ?
N2C3 C1C3 H1C3 124.0 . . ?
N2C3 C1C3 C2C3 112.1(5) . . ?
C2C3 C1C3 H1C3 124.0 . . ?
N2C4 C1C4 H1C4 123.5 . . ?
N2C4 C1C4 C2C4 113.0(6) . . ?
C2C4 C1C4 H1C4 123.5 . . ?
N1A3 C1Q N1B3 112.2(3) . . ?
N1A3 C1Q H1Q 123.9 . . ?
N1B3 C1Q H1Q 123.9 . . ?
N1A4 C1Q' N1B4 112.2(3) . . ?
N1A4 C1Q' H1QA 109.2 . . ?
N1A4 C1Q' H1QB 109.2 . . ?
N1B4 C1Q' H1QA 109.2 . . ?
N1B4 C1Q' H1QB 109.2 . . ?
H1QA C1Q' H1QB 107.9 . . ?
C1A3 C2A3 H2A3 127.4 . . ?
C3A3 C2A3 C1A3 105.3(4) . . ?
C3A3 C2A3 H2A3 127.4 . . ?
C1A4 C2A4 H2A4 127.8 . . ?
C3A4 C2A4 C1A4 104.4(4) . . ?
C3A4 C2A4 H2A4 127.8 . . ?
N1B3 C2B3 H2B3 126.8 . . ?
C3B3 C2B3 N1B3 106.4(4) . . ?
C3B3 C2B3 H2B3 126.8 . . ?
N1B4 C2B4 H2B4 126.8 . . ?
C3B4 C2B4 N1B4 106.4(4) . . ?
C3B4 C2B4 H2B4 126.8 . . ?
C1C3 C2C3 H2C3 127.3 . . ?
C3C3 C2C3 C1C3 105.5(5) . . ?
C3C3 C2C3 H2C3 127.3 . . ?
C1C4 C2C4 H2C4 127.8 . . ?
C3C4 C2C4 C1C4 104.4(6) . . ?
C3C4 C2C4 H2C4 127.8 . . ?
N1C3 C2Q N2B3 111.3(3) . . ?
N1C3 C2Q H2QA 109.4 . . ?
N1C3 C2Q H2QB 109.4 . . ?
N2B3 C2Q H2QA 109.4 . . ?
N2B3 C2Q H2QB 109.4 . . ?
H2QA C2Q H2QB 108.0 . . ?
N1C4 C2Q' N2B4 111.4(3) . . ?
N1C4 C2Q' H2QC 109.3 . . ?
N1C4 C2Q' H2QD 109.3 . . ?
N2B4 C2Q' H2QC 109.3 . . ?
N2B4 C2Q' H2QD 109.3 . . ?
H2QC C2Q' H2QD 108.0 . . ?
N1A3 C3A3 H3A3 126.7 . . ?
C2A3 C3A3 N1A3 106.6(4) . . ?
C2A3 C3A3 H3A3 126.7 . . ?
N1A4 C3A4 H3A4 126.3 . . ?
C2A4 C3A4 N1A4 107.4(4) . . ?
C2A4 C3A4 H3A4 126.3 . . ?
N2B3 C3B3 H3B3 126.5 . . ?
C2B3 C3B3 N2B3 107.0(4) . . ?
C2B3 C3B3 H3B3 126.5 . . ?
N2B4 C3B4 H3B4 126.8 . . ?
C2B4 C3B4 N2B4 106.5(4) . . ?
C2B4 C3B4 H3B4 126.8 . . ?
N1C3 C3C3 C2C3 106.2(5) . . ?
N1C3 C3C3 H3C3 126.9 . . ?
C2C3 C3C3 H3C3 126.9 . . ?
N1C4 C3C4 C2C4 107.0(6) . . ?
N1C4 C3C4 H3C4 126.5 . . ?
C2C4 C3C4 H3C4 126.5 . . ?
C1B6 Ag1D C1B6 180.0 . 2_668 ?
N2A6 N1A6 C1S 119.7(3) . . ?
C3A6 N1A6 N2A6 111.4(3) . . ?
C3A6 N1A6 C1S 128.9(3) . . ?
C1B6 N1B6 C1S 124.4(3) . . ?
C1B6 N1B6 C2B6 111.8(3) . . ?
C2B6 N1B6 C1S 123.8(3) . . ?
N2C6 N1C6 C2S 120.4(3) . . ?
N2C6 N1C6 C3C6 110.9(4) . . ?
C3C6 N1C6 C2S 128.7(3) . . ?
C1A6 N2A6 N1A6 103.9(3) . . ?
C1B6 N2B6 C2S 124.0(3) . . ?
C1B6 N2B6 C3B6 111.2(3) . . ?
C3B6 N2B6 C2S 124.8(3) . . ?
C1C6 N2C6 N1C6 104.6(4) . . ?
N2A6 C1A6 H1A6 123.6 . . ?
N2A6 C1A6 C2A6 112.9(4) . . ?
C2A6 C1A6 H1A6 123.6 . . ?
N1B6 C1B6 Ag1D 126.0(3) . . ?
N2B6 C1B6 Ag1D 130.5(3) . . ?
N2B6 C1B6 N1B6 103.4(3) . . ?
N2C6 C1C6 H1C6 124.0 . . ?
N2C6 C1C6 C2C6 112.0(4) . . ?
C2C6 C1C6 H1C6 124.0 . . ?
N1A6 C1S N1B6 113.2(3) . . ?
N1A6 C1S H1SA 108.9 . . ?
N1A6 C1S H1SB 108.9 . . ?
N1B6 C1S H1SA 108.9 . . ?
N1B6 C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.7 . . ?
C1A6 C2A6 H2A6 127.4 . . ?
C3A6 C2A6 C1A6 105.1(4) . . ?
C3A6 C2A6 H2A6 127.4 . . ?
N1B6 C2B6 H2B6 126.9 . . ?
C3B6 C2B6 N1B6 106.1(3) . . ?
C3B6 C2B6 H2B6 126.9 . . ?
C1C6 C2C6 H2C6 127.1 . . ?
C3C6 C2C6 C1C6 105.7(4) . . ?
C3C6 C2C6 H2C6 127.1 . . ?
N1C6 C2S N2B6 112.3(3) . . ?
N1C6 C2S H2SA 109.1 . . ?
N1C6 C2S H2SB 109.1 . . ?
N2B6 C2S H2SA 109.1 . . ?
N2B6 C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.9 . . ?
N1A6 C3A6 C2A6 106.7(4) . . ?
N1A6 C3A6 H3A6 126.6 . . ?
C2A6 C3A6 H3A6 126.6 . . ?
N2B6 C3B6 H3B6 126.2 . . ?
C2B6 C3B6 N2B6 107.5(3) . . ?
C2B6 C3B6 H3B6 126.2 . . ?
N1C6 C3C6 H3C6 126.6 . . ?
C2C6 C3C6 N1C6 106.8(4) . . ?
C2C6 C3C6 H3C6 126.6 . . ?
C12M C11M B1M 121.7(3) . . ?
C16M C11M C12M 114.6(3) . . ?
C16M C11M B1M 123.7(3) . . ?
C11M C12M H12M 118.5 . . ?
C13M C12M C11M 122.9(4) . . ?
C13M C12M H12M 118.5 . . ?
C12M C13M H13M 120.0 . . ?
C14M C13M C12M 120.0(4) . . ?
C14M C13M H13M 120.0 . . ?
C13M C14M H14M 120.7 . . ?
C15M C14M C13M 118.7(4) . . ?
C15M C14M H14M 120.7 . . ?
C14M C15M H15M 119.7 . . ?
C14M C15M C16M 120.6(4) . . ?
C16M C15M H15M 119.7 . . ?
C11M C16M H16M 118.4 . . ?
C15M C16M C11M 123.2(4) . . ?
C15M C16M H16M 118.4 . . ?
C22M C21M C26M 115.3(4) . . ?
C22M C21M B1M 120.4(4) . . ?
C26M C21M B1M 124.3(4) . . ?
C21M C22M H22M 118.5 . . ?
C23M C22M C21M 123.1(4) . . ?
C23M C22M H22M 118.5 . . ?
C22M C23M H23M 120.4 . . ?
C24M C23M C22M 119.1(5) . . ?
C24M C23M H23M 120.4 . . ?
C23M C24M H24M 120.0 . . ?
C25M C24M C23M 120.0(5) . . ?
C25M C24M H24M 120.0 . . ?
C24M C25M H25M 119.9 . . ?
C24M C25M C26M 120.2(5) . . ?
C26M C25M H25M 119.9 . . ?
C21M C26M H26M 118.9 . . ?
C25M C26M C21M 122.2(5) . . ?
C25M C26M H26M 118.9 . . ?
C32M C31M B1M 121.1(3) . . ?
C36M C31M C32M 114.3(4) . . ?
C36M C31M B1M 124.5(3) . . ?
C31M C32M H32M 118.5 . . ?
C33M C32M C31M 123.1(4) . . ?
C33M C32M H32M 118.5 . . ?
C32M C33M H33M 119.7 . . ?
C34M C33M C32M 120.6(4) . . ?
C34M C33M H33M 119.7 . . ?
C33M C34M H34M 120.8 . . ?
C33M C34M C35M 118.5(4) . . ?
C35M C34M H34M 120.8 . . ?
C34M C35M H35M 119.8 . . ?
C34M C35M C36M 120.4(4) . . ?
C36M C35M H35M 119.8 . . ?
C31M C36M H36M 118.4 . . ?
C35M C36M C31M 123.1(4) . . ?
C35M C36M H36M 118.4 . . ?
C42M C41M B1M 124.7(3) . . ?
C46M C41M C42M 114.2(3) . . ?
C46M C41M B1M 121.1(3) . . ?
C41M C42M H42M 118.4 . . ?
C43M C42M C41M 123.3(4) . . ?
C43M C42M H42M 118.4 . . ?
C42M C43M H43M 119.9 . . ?
C44M C43M C42M 120.2(4) . . ?
C44M C43M H43M 119.9 . . ?
C43M C44M H44M 120.6 . . ?
C43M C44M C45M 118.7(4) . . ?
C45M C44M H44M 120.6 . . ?
C44M C45M H45M 119.9 . . ?
C46M C45M C44M 120.2(4) . . ?
C46M C45M H45M 119.9 . . ?
C41M C46M H46M 118.3 . . ?
C45M C46M C41M 123.4(4) . . ?
C45M C46M H46M 118.3 . . ?
C21M B1M C11M 109.1(3) . . ?
C21M B1M C41M 110.3(3) . . ?
C31M B1M C11M 107.8(3) . . ?
C31M B1M C21M 110.6(3) . . ?
C31M B1M C41M 110.1(3) . . ?
C41M B1M C11M 108.9(3) . . ?
C12O C11O B11O 122.4(3) . . ?
C16O C11O C12O 115.4(3) . . ?
C16O C11O B11O 121.5(3) . . ?
C11O C12O H12O 119.2 . . ?
C13O C12O C11O 121.6(4) . . ?
C13O C12O H12O 119.2 . . ?
C12O C13O H13O 119.6 . . ?
C14O C13O C12O 120.8(4) . . ?
C14O C13O H13O 119.6 . . ?
C13O C14O H14O 120.2 . . ?
C13O C14O C15O 119.5(4) . . ?
C15O C14O H14O 120.2 . . ?
C14O C15O H15O 120.2 . . ?
C16O C15O C14O 119.7(4) . . ?
C16O C15O H15O 120.2 . . ?
C11O C16O H16O 118.5 . . ?
C15O C16O C11O 123.0(4) . . ?
C15O C16O H16O 118.5 . . ?
C22O C21O C26O 114.3(3) . . ?
C22O C21O B11O 123.9(3) . . ?
C26O C21O B11O 121.8(3) . . ?
C21O C22O H22O 118.5 . . ?
C23O C22O C21O 123.1(4) . . ?
C23O C22O H22O 118.5 . . ?
C22O C23O H23O 119.8 . . ?
C24O C23O C22O 120.3(4) . . ?
C24O C23O H23O 119.8 . . ?
C23O C24O H24O 120.6 . . ?
C25O C24O C23O 118.8(4) . . ?
C25O C24O H24O 120.6 . . ?
C24O C25O H25O 120.0 . . ?
C24O C25O C26O 120.0(4) . . ?
C26O C25O H25O 120.0 . . ?
C21O C26O H26O 118.4 . . ?
C25O C26O C21O 123.3(4) . . ?
C25O C26O H26O 118.4 . . ?
C32O C31O B11O 121.8(3) . . ?
C36O C31O C32O 115.0(3) . . ?
C36O C31O B11O 123.2(3) . . ?
C31O C32O H32O 118.6 . . ?
C33O C32O C31O 122.8(4) . . ?
C33O C32O H32O 118.6 . . ?
C32O C33O H33O 120.0 . . ?
C34O C33O C32O 120.0(4) . . ?
C34O C33O H33O 120.0 . . ?
C33O C34O H34O 120.5 . . ?
C35O C34O C33O 119.0(4) . . ?
C35O C34O H34O 120.5 . . ?
C34O C35O H35O 119.5 . . ?
C34O C35O C36O 121.0(4) . . ?
C36O C35O H35O 119.5 . . ?
C31O C36O H36O 119.0 . . ?
C35O C36O C31O 122.1(4) . . ?
C35O C36O H36O 119.0 . . ?
C42O C41O B11O 118.5(3) . . ?
C46O C41O C42O 114.5(3) . . ?
C46O C41O B11O 126.5(3) . . ?
C41O C42O H42O 118.1 . . ?
C43O C42O C41O 123.8(4) . . ?
C43O C42O H42O 118.1 . . ?
C42O C43O H43O 120.2 . . ?
C42O C43O C44O 119.6(4) . . ?
C44O C43O H43O 120.2 . . ?
C43O C44O H44O 120.6 . . ?
C45O C44O C43O 118.8(4) . . ?
C45O C44O H44O 120.6 . . ?
C44O C45O H45O 119.7 . . ?
C44O C45O C46O 120.7(4) . . ?
C46O C45O H45O 119.7 . . ?
C41O C46O H46O 118.7 . . ?
C45O C46O C41O 122.7(4) . . ?
C45O C46O H46O 118.7 . . ?
C11O B11O C31O 112.2(3) . . ?
C11O B11O C41O 102.2(3) . . ?
C21O B11O C11O 112.9(3) . . ?
C21O B11O C31O 106.7(3) . . ?
C21O B11O C41O 113.6(3) . . ?
C31O B11O C41O 109.3(3) . . ?
C12N C11N C16N 114.5(3) . . ?
C12N C11N B1N 123.9(3) . . ?
C16N C11N B1N 121.7(3) . . ?
C11N C12N H12N 118.2 . . ?
C13N C12N C11N 123.6(4) . . ?
C13N C12N H12N 118.2 . . ?
C12N C13N H13N 120.2 . . ?
C14N C13N C12N 119.6(4) . . ?
C14N C13N H13N 120.2 . . ?
C13N C14N H14N 120.5 . . ?
C13N C14N C15N 119.1(4) . . ?
C15N C14N H14N 120.5 . . ?
C14N C15N H15N 119.7 . . ?
C16N C15N C14N 120.7(4) . . ?
C16N C15N H15N 119.7 . . ?
C11N C16N H16N 118.7 . . ?
C15N C16N C11N 122.6(4) . . ?
C15N C16N H16N 118.7 . . ?
C22N C21N B1N 123.5(3) . . ?
C26N C21N C22N 114.8(3) . . ?
C26N C21N B1N 121.4(3) . . ?
C21N C22N H22N 118.8 . . ?
C23N C22N C21N 122.4(4) . . ?
C23N C22N H22N 118.8 . . ?
C22N C23N H23N 119.9 . . ?
C24N C23N C22N 120.2(4) . . ?
C24N C23N H23N 119.9 . . ?
C23N C24N H24N 120.2 . . ?
C23N C24N C25N 119.6(4) . . ?
C25N C24N H24N 120.2 . . ?
C24N C25N H25N 120.0 . . ?
C24N C25N C26N 120.0(4) . . ?
C26N C25N H25N 120.0 . . ?
C21N C26N H26N 118.5 . . ?
C25N C26N C21N 123.0(4) . . ?
C25N C26N H26N 118.5 . . ?
C32N C31N C36N 114.6(3) . . ?
C32N C31N B1N 125.5(4) . . ?
C36N C31N B1N 119.9(3) . . ?
C31N C32N H32N 118.3 . . ?
C33N C32N C31N 123.3(4) . . ?
C33N C32N H32N 118.3 . . ?
C32N C33N H33N 119.9 . . ?
C34N C33N C32N 120.2(4) . . ?
C34N C33N H33N 119.9 . . ?
C33N C34N H34N 120.6 . . ?
C33N C34N C35N 118.8(4) . . ?
C35N C34N H34N 120.6 . . ?
C34N C35N H35N 120.2 . . ?
C36N C35N C34N 119.7(4) . . ?
C36N C35N H35N 120.2 . . ?
C31N C36N H36N 118.3 . . ?
C35N C36N C31N 123.4(4) . . ?
C35N C36N H36N 118.3 . . ?
C42N C41N C46N 114.6(3) . . ?
C42N C41N B1N 127.0(3) . . ?
C46N C41N B1N 118.3(3) . . ?
C41N C42N H42N 118.4 . . ?
C43N C42N C41N 123.2(4) . . ?
C43N C42N H42N 118.4 . . ?
C42N C43N H43N 119.8 . . ?
C44N C43N C42N 120.4(4) . . ?
C44N C43N H43N 119.8 . . ?
C43N C44N H44N 120.9 . . ?
C43N C44N C45N 118.2(4) . . ?
C45N C44N H44N 120.9 . . ?
C44N C45N H45N 119.8 . . ?
C46N C45N C44N 120.5(4) . . ?
C46N C45N H45N 119.8 . . ?
C41N C46N H46N 118.4 . . ?
C45N C46N C41N 123.1(4) . . ?
C45N C46N H46N 118.4 . . ?
C11N B1N C31N 106.6(3) . . ?
C11N B1N C41N 109.2(3) . . ?
C21N B1N C11N 112.4(3) . . ?
C21N B1N C31N 112.9(3) . . ?
C21N B1N C41N 103.7(3) . . ?
C31N B1N C41N 112.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A1 N2A1 C1A1 C2A1 0.2(5) . . . . ?
N1A2 N2A2 C1A2 C2A2 -0.5(5) . . . . ?
N1B1 C2B1 C3B1 N2B1 -0.2(4) . . . . ?
N1B2 C2B2 C3B2 N2B2 0.4(4) . . . . ?
N1C1 N2C1 C1C1 C2C1 -0.2(6) . . . . ?
N1C2 N2C2 C1C2 C2C2 0.6(5) . . . . ?
N2A1 N1A1 C1P N1B1 -96.4(4) . . . . ?
N2A1 N1A1 C3A1 C2A1 0.0(5) . . . . ?
N2A1 C1A1 C2A1 C3A1 -0.2(5) . . . . ?
N2A2 N1A2 C1P' N1B2 86.0(4) . . . . ?
N2A2 N1A2 C3A2 C2A2 -0.5(5) . . . . ?
N2A2 C1A2 C2A2 C3A2 0.3(6) . . . . ?
N2C1 N1C1 C2P N2B1 -80.6(4) . . . . ?
N2C1 N1C1 C3C1 C2C1 -2.0(5) . . . . ?
N2C1 C1C1 C2C1 C3C1 -1.0(7) . . . . ?
N2C2 N1C2 C2P' N2B2 78.9(4) . . . . ?
N2C2 N1C2 C3C2 C2C2 -0.1(5) . . . . ?
N2C2 C1C2 C2C2 C3C2 -0.7(6) . . . . ?
C1A1 C2A1 C3A1 N1A1 0.1(5) . . . . ?
C1A2 C2A2 C3A2 N1A2 0.1(6) . . . . ?
C1B1 N1B1 C1P N1A1 71.1(5) . . . . ?
C1B1 N1B1 C2B1 C3B1 0.4(4) . . . . ?
C1B1 N2B1 C2P N1C1 -96.2(4) . . . . ?
C1B1 N2B1 C3B1 C2B1 -0.1(4) . . . . ?
C1B2 N1B2 C1P' N1A2 -97.0(4) . . . . ?
C1B2 N1B2 C2B2 C3B2 -0.8(4) . . . . ?
C1B2 N2B2 C2P' N1C2 104.7(4) . . . . ?
C1B2 N2B2 C3B2 C2B2 0.2(4) . . . . ?
C1C1 C2C1 C3C1 N1C1 1.8(6) . . . . ?
C1C2 C2C2 C3C2 N1C2 0.4(5) . . . . ?
C1P N1A1 N2A1 C1A1 -179.1(4) . . . . ?
C1P N1A1 C3A1 C2A1 178.8(4) . . . . ?
C1P N1B1 C1B1 Ag1A -9.1(5) . . . . ?
C1P N1B1 C1B1 N2B1 174.1(3) . . . . ?
C1P N1B1 C2B1 C3B1 -174.1(3) . . . . ?
C1P' N1A2 N2A2 C1A2 179.2(3) . . . . ?
C1P' N1A2 C3A2 C2A2 -179.0(4) . . . . ?
C1P' N1B2 C1B2 Ag1A 15.6(5) . . . . ?
C1P' N1B2 C1B2 N2B2 -176.2(3) . . . . ?
C1P' N1B2 C2B2 C3B2 176.2(3) . . . . ?
C2B1 N1B1 C1B1 Ag1A 176.3(3) . . . . ?
C2B1 N1B1 C1B1 N2B1 -0.5(4) . . . . ?
C2B1 N1B1 C1P N1A1 -115.0(4) . . . . ?
C2B2 N1B2 C1B2 Ag1A -167.3(3) . . . . ?
C2B2 N1B2 C1B2 N2B2 0.9(4) . . . . ?
C2B2 N1B2 C1P' N1A2 86.3(4) . . . . ?
C2P N1C1 N2C1 C1C1 172.7(4) . . . . ?
C2P N1C1 C3C1 C2C1 -172.4(4) . . . . ?
C2P N2B1 C1B1 Ag1A -0.1(5) . . . . ?
C2P N2B1 C1B1 N1B1 176.7(3) . . . . ?
C2P N2B1 C3B1 C2B1 -176.5(3) . . . . ?
C2P' N1C2 N2C2 C1C2 -176.8(4) . . . . ?
C2P' N1C2 C3C2 C2C2 176.0(4) . . . . ?
C2P' N2B2 C1B2 Ag1A -15.3(5) . . . . ?
C2P' N2B2 C1B2 N1B2 176.8(3) . . . . ?
C2P' N2B2 C3B2 C2B2 -177.2(3) . . . . ?
C3A1 N1A1 N2A1 C1A1 -0.1(4) . . . . ?
C3A1 N1A1 C1P N1B1 84.9(5) . . . . ?
C3A2 N1A2 N2A2 C1A2 0.6(5) . . . . ?
C3A2 N1A2 C1P' N1B2 -95.6(5) . . . . ?
C3B1 N2B1 C1B1 Ag1A -176.4(3) . . . . ?
C3B1 N2B1 C1B1 N1B1 0.4(4) . . . . ?
C3B1 N2B1 C2P N1C1 79.7(4) . . . . ?
C3B2 N2B2 C1B2 Ag1A 167.3(3) . . . . ?
C3B2 N2B2 C1B2 N1B2 -0.7(4) . . . . ?
C3B2 N2B2 C2P' N1C2 -78.3(4) . . . . ?
C3C1 N1C1 N2C1 C1C1 1.3(5) . . . . ?
C3C1 N1C1 C2P N2B1 89.2(5) . . . . ?
C3C2 N1C2 N2C2 C1C2 -0.3(5) . . . . ?
C3C2 N1C2 C2P' N2B2 -96.8(5) . . . . ?
N1A5 N2A5 C1A5 C2A5 0.0(5) . . . . ?
N1B5 C2B5 C3B5 N2B5 -0.9(6) . . . . ?
N1C5 N2C5 C1C5 C2C5 -1.2(7) . . . . ?
N2A5 N1A5 C1R N1B5 -95.7(4) . . . . ?
N2A5 N1A5 C3A5 C2A5 -0.2(5) . . . . ?
N2A5 C1A5 C2A5 C3A5 -0.1(5) . . . . ?
N2C5 N1C5 C2R N2B5 -89.1(5) . . . . ?
N2C5 N1C5 C3C5 C2C5 0.0(6) . . . . ?
N2C5 C1C5 C2C5 C3C5 1.2(7) . . . . ?
C1A5 C2A5 C3A5 N1A5 0.2(5) . . . . ?
C1B5 N1B5 C1R N1A5 74.5(5) . . . . ?
C1B5 N1B5 C2B5 C3B5 0.7(6) . . . . ?
C1B5 N2B5 C2R N1C5 -115.5(4) . . . . ?
C1B5 N2B5 C3B5 C2B5 0.8(6) . . . . ?
C1C5 C2C5 C3C5 N1C5 -0.7(6) . . . . ?
C1R N1A5 N2A5 C1A5 178.4(4) . . . . ?
C1R N1A5 C3A5 C2A5 -178.3(4) . . . . ?
C1R N1B5 C1B5 Ag1C -6.5(6) . . . . ?
C1R N1B5 C1B5 N2B5 179.3(3) . . . . ?
C1R N1B5 C2B5 C3B5 -178.8(4) . . . . ?
C2B5 N1B5 C1B5 Ag1C 174.0(3) . . . . ?
C2B5 N1B5 C1B5 N2B5 -0.2(5) . . . . ?
C2B5 N1B5 C1R N1A5 -106.0(5) . . . . ?
C2R N1C5 N2C5 C1C5 178.5(4) . . . . ?
C2R N1C5 C3C5 C2C5 -177.5(4) . . . . ?
C2R N2B5 C1B5 Ag1C 8.7(6) . . . . ?
C2R N2B5 C1B5 N1B5 -177.1(4) . . . . ?
C2R N2B5 C3B5 C2B5 177.6(4) . . . . ?
C3A5 N1A5 N2A5 C1A5 0.1(5) . . . . ?
C3A5 N1A5 C1R N1B5 82.3(5) . . . . ?
C3B5 N2B5 C1B5 Ag1C -174.5(3) . . . . ?
C3B5 N2B5 C1B5 N1B5 -0.3(5) . . . . ?
C3B5 N2B5 C2R N1C5 68.1(6) . . . . ?
C3C5 N1C5 N2C5 C1C5 0.7(6) . . . . ?
C3C5 N1C5 C2R N2B5 88.3(6) . . . . ?
N1A3 N2A3 C1A3 C2A3 -0.4(5) . . . . ?
N1A4 N2A4 C1A4 C2A4 -0.4(5) . . . . ?
N1B3 C2B3 C3B3 N2B3 0.1(5) . . . . ?
N1B4 C2B4 C3B4 N2B4 -0.4(5) . . . . ?
N1C3 N2C3 C1C3 C2C3 0.5(7) . . . . ?
N1C4 N2C4 C1C4 C2C4 -1.4(6) . . . . ?
N2A3 N1A3 C1Q N1B3 93.0(4) . . . . ?
N2A3 N1A3 C3A3 C2A3 1.1(5) . . . . ?
N2A3 C1A3 C2A3 C3A3 1.0(5) . . . . ?
N2A4 N1A4 C1Q' N1B4 -97.3(4) . . . . ?
N2A4 N1A4 C3A4 C2A4 -0.8(5) . . . . ?
N2A4 C1A4 C2A4 C3A4 0.0(6) . . . . ?
N2C3 N1C3 C2Q N2B3 86.5(4) . . . . ?
N2C3 N1C3 C3C3 C2C3 0.2(5) . . . . ?
N2C3 C1C3 C2C3 C3C3 -0.4(7) . . . . ?
N2C4 N1C4 C2Q' N2B4 -95.1(4) . . . . ?
N2C4 N1C4 C3C4 C2C4 -0.3(6) . . . . ?
N2C4 C1C4 C2C4 C3C4 1.2(7) . . . . ?
C1A3 C2A3 C3A3 N1A3 -1.2(5) . . . . ?
C1A4 C2A4 C3A4 N1A4 0.5(5) . . . . ?
C1B3 N1B3 C1Q N1A3 -72.2(5) . . . . ?
C1B3 N1B3 C2B3 C3B3 -0.2(5) . . . . ?
C1B3 N2B3 C2Q N1C3 118.5(4) . . . . ?
C1B3 N2B3 C3B3 C2B3 0.1(5) . . . . ?
C1B4 N1B4 C1Q' N1A4 82.4(5) . . . . ?
C1B4 N1B4 C2B4 C3B4 0.2(5) . . . . ?
C1B4 N2B4 C2Q' N1C4 -113.6(4) . . . . ?
C1B4 N2B4 C3B4 C2B4 0.4(5) . . . . ?
C1C3 C2C3 C3C3 N1C3 0.1(6) . . . . ?
C1C4 C2C4 C3C4 N1C4 -0.5(6) . . . . ?
C1Q N1A3 N2A3 C1A3 -175.5(3) . . . . ?
C1Q N1A3 C3A3 C2A3 175.7(4) . . . . ?
C1Q N1B3 C1B3 Ag1B 4.9(5) . . . . ?
C1Q N1B3 C1B3 N2B3 -179.3(3) . . . . ?
C1Q N1B3 C2B3 C3B3 179.3(3) . . . . ?
C1Q' N1A4 N2A4 C1A4 175.8(3) . . . . ?
C1Q' N1A4 C3A4 C2A4 -175.4(4) . . . . ?
C1Q' N1B4 C1B4 Ag1B -4.4(6) . . . . ?
C1Q' N1B4 C1B4 N2B4 179.4(3) . . . . ?
C1Q' N1B4 C2B4 C3B4 -179.2(4) . . . . ?
C2B3 N1B3 C1B3 Ag1B -175.5(3) . . . . ?
C2B3 N1B3 C1B3 N2B3 0.3(4) . . . . ?
C2B3 N1B3 C1Q N1A3 108.2(4) . . . . ?
C2B4 N1B4 C1B4 Ag1B 176.2(3) . . . . ?
C2B4 N1B4 C1B4 N2B4 0.0(4) . . . . ?
C2B4 N1B4 C1Q' N1A4 -98.3(4) . . . . ?
C2Q N1C3 N2C3 C1C3 -176.5(4) . . . . ?
C2Q N1C3 C3C3 C2C3 175.8(4) . . . . ?
C2Q N2B3 C1B3 Ag1B -9.0(5) . . . . ?
C2Q N2B3 C1B3 N1B3 175.1(3) . . . . ?
C2Q N2B3 C3B3 C2B3 -175.3(3) . . . . ?
C2Q' N1C4 N2C4 C1C4 176.4(4) . . . . ?
C2Q' N1C4 C3C4 C2C4 -175.1(4) . . . . ?
C2Q' N2B4 C1B4 Ag1B 3.7(6) . . . . ?
C2Q' N2B4 C1B4 N1B4 179.7(3) . . . . ?
C2Q' N2B4 C3B4 C2B4 -179.6(4) . . . . ?
C3A3 N1A3 N2A3 C1A3 -0.4(4) . . . . ?
C3A3 N1A3 C1Q N1B3 -81.3(5) . . . . ?
C3A4 N1A4 N2A4 C1A4 0.7(5) . . . . ?
C3A4 N1A4 C1Q' N1B4 76.9(5) . . . . ?
C3B3 N2B3 C1B3 Ag1B 175.6(3) . . . . ?
C3B3 N2B3 C1B3 N1B3 -0.3(4) . . . . ?
C3B3 N2B3 C2Q N1C3 -66.7(5) . . . . ?
C3B4 N2B4 C1B4 Ag1B -176.2(3) . . . . ?
C3B4 N2B4 C1B4 N1B4 -0.2(4) . . . . ?
C3B4 N2B4 C2Q' N1C4 66.3(5) . . . . ?
C3C3 N1C3 N2C3 C1C3 -0.4(6) . . . . ?
C3C3 N1C3 C2Q N2B3 -88.8(5) . . . . ?
C3C4 N1C4 N2C4 C1C4 1.0(5) . . . . ?
C3C4 N1C4 C2Q' N2B4 79.4(5) . . . . ?
N1A6 N2A6 C1A6 C2A6 0.6(5) . . . . ?
N1B6 C2B6 C3B6 N2B6 0.4(4) . . . . ?
N1C6 N2C6 C1C6 C2C6 0.1(5) . . . . ?
N2A6 N1A6 C1S N1B6 -85.7(4) . . . . ?
N2A6 N1A6 C3A6 C2A6 0.6(5) . . . . ?
N2A6 C1A6 C2A6 C3A6 -0.2(5) . . . . ?
N2C6 N1C6 C2S N2B6 -84.0(4) . . . . ?
N2C6 N1C6 C3C6 C2C6 0.3(5) . . . . ?
N2C6 C1C6 C2C6 C3C6 0.1(6) . . . . ?
C1A6 C2A6 C3A6 N1A6 -0.2(5) . . . . ?
C1B6 N1B6 C1S N1A6 77.2(5) . . . . ?
C1B6 N1B6 C2B6 C3B6 0.3(4) . . . . ?
C1B6 N2B6 C2S N1C6 -108.0(4) . . . . ?
C1B6 N2B6 C3B6 C2B6 -0.9(4) . . . . ?
C1C6 C2C6 C3C6 N1C6 -0.2(5) . . . . ?
C1S N1A6 N2A6 C1A6 -179.1(3) . . . . ?
C1S N1A6 C3A6 C2A6 178.8(4) . . . . ?
C1S N1B6 C1B6 Ag1D -6.7(5) . . . . ?
C1S N1B6 C1B6 N2B6 177.4(3) . . . . ?
C1S N1B6 C2B6 C3B6 -177.9(3) . . . . ?
C2B6 N1B6 C1B6 Ag1D 175.1(3) . . . . ?
C2B6 N1B6 C1B6 N2B6 -0.8(4) . . . . ?
C2B6 N1B6 C1S N1A6 -104.8(4) . . . . ?
C2S N1C6 N2C6 C1C6 176.6(4) . . . . ?
C2S N1C6 C3C6 C2C6 -176.2(4) . . . . ?
C2S N2B6 C1B6 Ag1D 3.7(5) . . . . ?
C2S N2B6 C1B6 N1B6 179.3(3) . . . . ?
C2S N2B6 C3B6 C2B6 -179.2(3) . . . . ?
C3A6 N1A6 N2A6 C1A6 -0.7(4) . . . . ?
C3A6 N1A6 C1S N1B6 96.1(5) . . . . ?
C3B6 N2B6 C1B6 Ag1D -174.6(3) . . . . ?
C3B6 N2B6 C1B6 N1B6 1.0(4) . . . . ?
C3B6 N2B6 C2S N1C6 70.0(5) . . . . ?
C3C6 N1C6 N2C6 C1C6 -0.3(5) . . . . ?
C3C6 N1C6 C2S N2B6 92.2(5) . . . . ?
C11M C12M C13M C14M 0.0(5) . . . . ?
C12M C11M C16M C15M -0.8(5) . . . . ?
C12M C11M B1M C21M -156.6(3) . . . . ?
C12M C11M B1M C31M -36.5(4) . . . . ?
C12M C11M B1M C41M 83.0(4) . . . . ?
C12M C13M C14M C15M -1.8(5) . . . . ?
C13M C14M C15M C16M 2.2(6) . . . . ?
C14M C15M C16M C11M -0.9(6) . . . . ?
C16M C11M C12M C13M 1.3(5) . . . . ?
C16M C11M B1M C21M 25.1(5) . . . . ?
C16M C11M B1M C31M 145.2(3) . . . . ?
C16M C11M B1M C41M -95.3(4) . . . . ?
C21M C22M C23M C24M -2.1(6) . . . . ?
C22M C21M C26M C25M -0.2(6) . . . . ?
C22M C21M B1M C11M -76.7(4) . . . . ?
C22M C21M B1M C31M 164.8(3) . . . . ?
C22M C21M B1M C41M 42.9(5) . . . . ?
C22M C23M C24M C25M 1.2(7) . . . . ?
C23M C24M C25M C26M 0.1(7) . . . . ?
C24M C25M C26M C21M -0.6(7) . . . . ?
C26M C21M C22M C23M 1.6(6) . . . . ?
C26M C21M B1M C11M 102.1(4) . . . . ?
C26M C21M B1M C31M -16.3(5) . . . . ?
C26M C21M B1M C41M -138.3(4) . . . . ?
C31M C32M C33M C34M -0.6(6) . . . . ?
C32M C31M C36M C35M -0.8(5) . . . . ?
C32M C31M B1M C11M -51.1(4) . . . . ?
C32M C31M B1M C21M 68.1(4) . . . . ?
C32M C31M B1M C41M -169.8(3) . . . . ?
C32M C33M C34M C35M -0.3(6) . . . . ?
C33M C34M C35M C36M 0.7(6) . . . . ?
C34M C35M C36M C31M -0.1(6) . . . . ?
C36M C31M C32M C33M 1.1(6) . . . . ?
C36M C31M B1M C11M 131.3(4) . . . . ?
C36M C31M B1M C21M -109.5(4) . . . . ?
C36M C31M B1M C41M 12.6(5) . . . . ?
C41M C42M C43M C44M -2.1(6) . . . . ?
C42M C41M C46M C45M -0.8(6) . . . . ?
C42M C41M B1M C11M 139.4(4) . . . . ?
C42M C41M B1M C21M 19.7(5) . . . . ?
C42M C41M B1M C31M -102.5(4) . . . . ?
C42M C43M C44M C45M 1.3(6) . . . . ?
C43M C44M C45M C46M -0.4(6) . . . . ?
C44M C45M C46M C41M 0.2(6) . . . . ?
C46M C41M C42M C43M 1.7(5) . . . . ?
C46M C41M B1M C11M -42.3(5) . . . . ?
C46M C41M B1M C21M -162.0(3) . . . . ?
C46M C41M B1M C31M 75.7(4) . . . . ?
B1M C11M C12M C13M -177.2(3) . . . . ?
B1M C11M C16M C15M 177.6(3) . . . . ?
B1M C21M C22M C23M -179.5(4) . . . . ?
B1M C21M C26M C25M -179.1(4) . . . . ?
B1M C31M C32M C33M -176.7(4) . . . . ?
B1M C31M C36M C35M 177.0(3) . . . . ?
B1M C41M C42M C43M -179.9(4) . . . . ?
B1M C41M C46M C45M -179.2(4) . . . . ?
C11O C12O C13O C14O -2.6(7) . . . . ?
C12O C11O C16O C15O 1.1(6) . . . . ?
C12O C11O B11O C21O -148.8(3) . . . . ?
C12O C11O B11O C31O -28.2(5) . . . . ?
C12O C11O B11O C41O 88.8(4) . . . . ?
C12O C13O C14O C15O 2.7(8) . . . . ?
C13O C14O C15O C16O -1.0(7) . . . . ?
C14O C15O C16O C11O -0.9(7) . . . . ?
C16O C11O C12O C13O 0.6(6) . . . . ?
C16O C11O B11O C21O 41.3(5) . . . . ?
C16O C11O B11O C31O 162.0(3) . . . . ?
C16O C11O B11O C41O -81.1(4) . . . . ?
C21O C22O C23O C24O -1.0(6) . . . . ?
C22O C21O C26O C25O -3.7(5) . . . . ?
C22O C21O B11O C11O 18.9(5) . . . . ?
C22O C21O B11O C31O -104.8(4) . . . . ?
C22O C21O B11O C41O 134.7(4) . . . . ?
C22O C23O C24O C25O -1.6(6) . . . . ?
C23O C24O C25O C26O 1.4(6) . . . . ?
C24O C25O C26O C21O 1.3(6) . . . . ?
C26O C21O C22O C23O 3.5(5) . . . . ?
C26O C21O B11O C11O -162.3(3) . . . . ?
C26O C21O B11O C31O 74.0(4) . . . . ?
C26O C21O B11O C41O -46.5(5) . . . . ?
C31O C32O C33O C34O 1.8(5) . . . . ?
C32O C31O C36O C35O 1.6(5) . . . . ?
C32O C31O B11O C11O -39.3(5) . . . . ?
C32O C31O B11O C21O 84.9(4) . . . . ?
C32O C31O B11O C41O -151.9(3) . . . . ?
C32O C33O C34O C35O -0.3(5) . . . . ?
C33O C34O C35O C36O -0.5(5) . . . . ?
C34O C35O C36O C31O -0.2(5) . . . . ?
C36O C31O C32O C33O -2.3(5) . . . . ?
C36O C31O B11O C11O 142.2(3) . . . . ?
C36O C31O B11O C21O -93.6(4) . . . . ?
C36O C31O B11O C41O 29.6(5) . . . . ?
C41O C42O C43O C44O 0.9(6) . . . . ?
C42O C41O C46O C45O 1.1(5) . . . . ?
C42O C41O B11O C11O -62.3(4) . . . . ?
C42O C41O B11O C21O 175.8(3) . . . . ?
C42O C41O B11O C31O 56.8(4) . . . . ?
C42O C43O C44O C45O 1.2(6) . . . . ?
C43O C44O C45O C46O -2.0(6) . . . . ?
C44O C45O C46O C41O 0.8(6) . . . . ?
C46O C41O C42O C43O -2.0(5) . . . . ?
C46O C41O B11O C11O 108.9(4) . . . . ?
C46O C41O B11O C21O -13.0(5) . . . . ?
C46O C41O B11O C31O -132.1(4) . . . . ?
B11O C11O C12O C13O -169.8(4) . . . . ?
B11O C11O C16O C15O 171.6(4) . . . . ?
B11O C21O C22O C23O -177.6(4) . . . . ?
B11O C21O C26O C25O 177.4(3) . . . . ?
B11O C31O C32O C33O 179.1(3) . . . . ?
B11O C31O C36O C35O -179.8(3) . . . . ?
B11O C41O C42O C43O 170.2(3) . . . . ?
B11O C41O C46O C45O -170.3(3) . . . . ?
C11N C12N C13N C14N -0.6(6) . . . . ?
C12N C11N C16N C15N 2.3(5) . . . . ?
C12N C11N B1N C21N -138.3(4) . . . . ?
C12N C11N B1N C31N 97.4(4) . . . . ?
C12N C11N B1N C41N -23.9(5) . . . . ?
C12N C13N C14N C15N 1.4(6) . . . . ?
C13N C14N C15N C16N -0.3(6) . . . . ?
C14N C15N C16N C11N -1.7(6) . . . . ?
C16N C11N C12N C13N -1.2(5) . . . . ?
C16N C11N B1N C21N 43.7(5) . . . . ?
C16N C11N B1N C31N -80.6(4) . . . . ?
C16N C11N B1N C41N 158.1(3) . . . . ?
C21N C22N C23N C24N 0.9(7) . . . . ?
C22N C21N C26N C25N 0.8(6) . . . . ?
C22N C21N B1N C11N 19.2(5) . . . . ?
C22N C21N B1N C31N 139.8(4) . . . . ?
C22N C21N B1N C41N -98.6(4) . . . . ?
C22N C23N C24N C25N -0.3(7) . . . . ?
C23N C24N C25N C26N 0.0(7) . . . . ?
C24N C25N C26N C21N -0.3(7) . . . . ?
C26N C21N C22N C23N -1.1(6) . . . . ?
C26N C21N B1N C11N -168.3(3) . . . . ?
C26N C21N B1N C31N -47.7(5) . . . . ?
C26N C21N B1N C41N 73.9(4) . . . . ?
C31N C32N C33N C34N 1.5(6) . . . . ?
C32N C31N C36N C35N 2.6(5) . . . . ?
C32N C31N B1N C11N 112.3(4) . . . . ?
C32N C31N B1N C21N -11.6(5) . . . . ?
C32N C31N B1N C41N -128.2(4) . . . . ?
C32N C33N C34N C35N 0.8(6) . . . . ?
C33N C34N C35N C36N -1.2(6) . . . . ?
C34N C35N C36N C31N -0.6(6) . . . . ?
C36N C31N C32N C33N -3.1(6) . . . . ?
C36N C31N B1N C11N -65.2(4) . . . . ?
C36N C31N B1N C21N 170.9(3) . . . . ?
C36N C31N B1N C41N 54.2(4) . . . . ?
C41N C42N C43N C44N 0.2(6) . . . . ?
C42N C41N C46N C45N 0.1(5) . . . . ?
C42N C41N B1N C11N 123.1(4) . . . . ?
C42N C41N B1N C21N -116.9(4) . . . . ?
C42N C41N B1N C31N 5.2(5) . . . . ?
C42N C43N C44N C45N 0.4(6) . . . . ?
C43N C44N C45N C46N -0.8(6) . . . . ?
C44N C45N C46N C41N 0.5(6) . . . . ?
C46N C41N C42N C43N -0.5(5) . . . . ?
C46N C41N B1N C11N -60.7(4) . . . . ?
C46N C41N B1N C21N 59.3(4) . . . . ?
C46N C41N B1N C31N -178.6(3) . . . . ?
B1N C11N C12N C13N -179.3(3) . . . . ?
B1N C11N C16N C15N -179.5(3) . . . . ?
B1N C21N C22N C23N 171.9(4) . . . . ?
B1N C21N C26N C25N -172.3(4) . . . . ?
B1N C31N C32N C33N 179.2(4) . . . . ?
B1N C31N C36N C35N -179.5(3) . . . . ?
B1N C41N C42N C43N 175.8(3) . . . . ?
B1N C41N C46N C45N -176.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1480998'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 N6 Ru0.5, C24 H20 B'
_chemical_formula_sum            'C35 H32 B N6 Ru0.50'
_chemical_formula_weight         598.01
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6717(8)
_cell_length_b                   15.4965(13)
_cell_length_c                   19.8638(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.611(5)
_cell_angle_gamma                90
_cell_volume                     2976.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.146
_cell_measurement_theta_min      2.437
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8530.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_temperature      150.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3092
_reflns_number_total             5648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H15(0.044) H2C(0.043) H42(0.04) H3C(0.043) H1A(0.039) H2B(0.047)
 H2A(0.043) H2D(0.043) H1C(0.045) H3B(0.05) H23(0.05) H43(0.048) H16(0.039)
 H3A(0.044) H1B(0.045) H1D(0.045) H22(0.04) H44(0.051) H12(0.043) H36(0.05)
 H46(0.046) H45(0.053) H35(0.062) H14(0.05) H32(0.048) H26(0.067) H13(0.05)
 H2AA(0.043) H33(0.061) H34(0.067) H24(0.071) H25(0.087)
 Fixed X: Ru01(0) H15(-0.2059) H2C(0.3324) H42(0.3077) H3C(0.2347) H1A(0.3065)
 H2B(0.1563) H2A(0.0253) H2D(-0.085) H1C(0.212) H3B(0.1114) H23(0.0742)
 H43(0.2669) H16(-0.087) H3A(0.3897) H1B(0.0315) H1D(0.1553) H22(0.1675)
 H44(0.0567) H12(0.1826) H36(0.3452) H46(-0.0707) H45(-0.1123) H35(0.5793) H14(-
 0.1264) H32(0.3291) H26(-0.0399) H13(0.0707) H2AA(0.4903) H33(0.5607)
 H34(0.6871) H24(-0.0764) H25(-0.1343)
 Fixed Y: Ru01(0) H15(0.2328) H2C(0.0145) H42(0.1842) H3C(-0.0729) H1A(-
 0.0979) H2B(0.2887) H2A(0.227) H2D(0.1541) H1C(0.157) H3B(0.319) H23(-0.1123)
 H43(0.2425) H16(0.142) H3A(0.0671) H1B(0.0823) H1D(0.1477) H22(0.0255)
 H44(0.309) H12(0.3331) H36(0.0612) H46(0.2572) H45(0.3167) H35(0.0386)
 H14(0.3727) H32(0.231) H26(0.0779) H13(0.4209) H2AA(-0.0532) H33(0.2056)
 H34(0.1108) H24(-0.1556) H25(-0.06)
 Fixed Z: Ru01(1) H15(0.1854) H2C(0.8009) H42(0.4657) H3C(0.8926) H1A(1.0199)
 H2B(1.099) H2A(0.8764) H2D(0.895) H1C(0.8036) H3B(0.9788) H23(0.2595)
 H43(0.5698) H16(0.26) H3A(1.17) H1B(1.1509) H1D(1.1699) H22(0.2638)
 H44(0.5914) H12(0.302) H36(0.4031) H46(0.4011) H45(0.5049) H35(0.3855)
 H14(0.1666) H32(0.2504) H26(0.4309) H13(0.2245) H2AA(1.1026) H33(0.2299)
 H34(0.2985) H24(0.3425) H25(0.4274)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.0000 0.0000 1.0000 0.02387(17) Uani 1 2 d S TU P . .
N1C N 0.1131(4) 0.0285(2) 0.91553(18) 0.0272(9) Uani 1 1 d . U . . .
N2A N 0.1820(4) -0.0074(2) 1.05879(17) 0.0276(8) Uani 1 1 d . U . . .
N1B N 0.0735(4) 0.1658(2) 1.0768(2) 0.0303(9) Uani 1 1 d . U . . .
N1A N 0.2145(4) 0.0479(2) 1.11076(19) 0.0311(9) Uani 1 1 d . U . . .
N2C N 0.1085(4) 0.1072(2) 0.88342(19) 0.0311(9) Uani 1 1 d . U . . .
N2B N 0.0325(4) 0.1933(2) 0.9737(2) 0.0322(10) Uani 1 1 d . U . . .
C1B C 0.0218(4) 0.1286(3) 1.0203(2) 0.0241(11) Uani 1 1 d . U . . .
C21 C 0.0760(5) 0.0683(3) 0.3471(2) 0.0325(12) Uani 1 1 d . U . . .
C15 C -0.1251(5) 0.2531(3) 0.2087(2) 0.0368(12) Uani 1 1 d . U . . .
H15 H -0.2059 0.2328 0.1854 0.044 Uiso 1 1 calc R . . . .
C2C C 0.2633(5) 0.0321(3) 0.8310(3) 0.0359(12) Uani 1 1 d . U . . .
H2C H 0.3324 0.0145 0.8009 0.043 Uiso 1 1 calc R . . . .
C42 C 0.2208(5) 0.2106(3) 0.4730(2) 0.0334(12) Uani 1 1 d . U . . .
H42 H 0.3077 0.1842 0.4657 0.040 Uiso 1 1 calc R . . . .
C3C C 0.2082(5) -0.0153(3) 0.8822(2) 0.0356(12) Uani 1 1 d . U . . .
H3C H 0.2347 -0.0729 0.8926 0.043 Uiso 1 1 calc R . . . .
C1A C 0.2967(5) -0.0534(3) 1.0523(2) 0.0326(12) Uani 1 1 d . U . . .
H1A H 0.3065 -0.0979 1.0199 0.039 Uiso 1 1 calc R . . . .
C2B C 0.1169(5) 0.2505(3) 1.0663(3) 0.0390(13) Uani 1 1 d . U . . .
H2B H 0.1563 0.2887 1.0990 0.047 Uiso 1 1 calc R . . . .
C41 C 0.1233(5) 0.2121(3) 0.4204(2) 0.0298(11) Uani 1 1 d . U . . .
C31 C 0.3089(5) 0.1509(3) 0.3306(3) 0.0334(12) Uani 1 1 d . U . . .
C2 C 0.0111(5) 0.1742(3) 0.9034(2) 0.0356(12) Uani 1 1 d . U . . .
H2A H 0.0253 0.2270 0.8764 0.043 Uiso 1 1 calc R . . . .
H2D H -0.0850 0.1541 0.8950 0.043 Uiso 1 1 calc R . . . .
C11 C 0.0636(5) 0.2254(3) 0.2901(2) 0.0304(11) Uani 1 1 d . U . . .
C1C C 0.1975(5) 0.1096(3) 0.8329(2) 0.0373(12) Uani 1 1 d . U . . .
H1C H 0.2120 0.1570 0.8036 0.045 Uiso 1 1 calc R . . . .
C3B C 0.0921(5) 0.2668(3) 1.0017(3) 0.0417(13) Uani 1 1 d . U . . .
H3B H 0.1114 0.3190 0.9788 0.050 Uiso 1 1 calc R . . . .
C23 C 0.0506(5) -0.0740(3) 0.2947(3) 0.0420(13) Uani 1 1 d . U . . .
H23 H 0.0742 -0.1123 0.2595 0.050 Uiso 1 1 calc R . . . .
C43 C 0.1970(6) 0.2456(3) 0.5354(3) 0.0400(13) Uani 1 1 d . U . . .
H43 H 0.2669 0.2425 0.5698 0.048 Uiso 1 1 calc R . . . .
C16 C -0.0539(5) 0.1990(3) 0.2538(2) 0.0328(12) Uani 1 1 d . U . . .
H16 H -0.0870 0.1420 0.2600 0.039 Uiso 1 1 calc R . . . .
C3A C 0.3448(5) 0.0360(3) 1.1345(3) 0.0367(12) Uani 1 1 d . U . . .
H3A H 0.3897 0.0671 1.1700 0.044 Uiso 1 1 calc R . . . .
C1 C 0.1137(5) 0.1119(3) 1.1333(2) 0.0374(12) Uani 1 1 d . U . . .
H1B H 0.0315 0.0823 1.1509 0.045 Uiso 1 1 calc R . . . .
H1D H 0.1553 0.1477 1.1699 0.045 Uiso 1 1 calc R . . . .
C22 C 0.1056(5) 0.0088(3) 0.2978(2) 0.0334(11) Uani 1 1 d . U . . .
H22 H 0.1675 0.0255 0.2638 0.040 Uiso 1 1 calc R . . . .
C44 C 0.0733(6) 0.2851(3) 0.5483(3) 0.0421(13) Uani 1 1 d . U . . .
H44 H 0.0567 0.3090 0.5914 0.051 Uiso 1 1 calc R . . . .
C12 C 0.1044(5) 0.3109(3) 0.2776(2) 0.0358(12) Uani 1 1 d . U . . .
H12 H 0.1826 0.3331 0.3020 0.043 Uiso 1 1 calc R . . . .
C36 C 0.3884(5) 0.0925(3) 0.3683(3) 0.0414(13) Uani 1 1 d . U . . .
H36 H 0.3452 0.0612 0.4031 0.050 Uiso 1 1 calc R . . . .
C46 C -0.0005(5) 0.2535(3) 0.4355(3) 0.0381(13) Uani 1 1 d . U . . .
H46 H -0.0707 0.2572 0.4011 0.046 Uiso 1 1 calc R . . . .
C45 C -0.0262(5) 0.2893(3) 0.4974(3) 0.0440(14) Uani 1 1 d . U . . .
H45 H -0.1123 0.3167 0.5049 0.053 Uiso 1 1 calc R . . . .
C35 C 0.5284(6) 0.0777(3) 0.3576(3) 0.0517(15) Uani 1 1 d . U . . .
H35 H 0.5793 0.0386 0.3855 0.062 Uiso 1 1 calc R . . . .
C14 C -0.0787(5) 0.3359(3) 0.1976(3) 0.0413(13) Uani 1 1 d . U . . .
H14 H -0.1264 0.3727 0.1666 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3788(5) 0.1916(3) 0.2785(3) 0.0403(13) Uani 1 1 d . U . . .
H32 H 0.3291 0.2310 0.2504 0.048 Uiso 1 1 calc R . . . .
C26 C -0.0156(6) 0.0398(3) 0.3957(3) 0.0562(17) Uani 1 1 d . U . . .
H26 H -0.0399 0.0779 0.4309 0.067 Uiso 1 1 calc R . . . .
C13 C 0.0368(6) 0.3643(3) 0.2320(3) 0.0415(13) Uani 1 1 d . U . . .
H13 H 0.0707 0.4209 0.2245 0.050 Uiso 1 1 calc R . . . .
C2A C 0.4001(5) -0.0294(3) 1.0978(3) 0.0362(13) Uani 1 1 d . U . . .
H2AA H 0.4903 -0.0532 1.1026 0.043 Uiso 1 1 calc R . . . .
C33 C 0.5176(6) 0.1768(4) 0.2659(3) 0.0511(15) Uani 1 1 d . U . . .
H33 H 0.5607 0.2056 0.2299 0.061 Uiso 1 1 calc R . . . .
C34 C 0.5918(6) 0.1204(4) 0.3062(3) 0.0560(17) Uani 1 1 d . U . . .
H34 H 0.6871 0.1108 0.2985 0.067 Uiso 1 1 calc R . . . .
B1 B 0.1437(6) 0.1654(3) 0.3462(3) 0.0325(13) Uani 1 1 d . U . . .
C24 C -0.0382(6) -0.0992(3) 0.3435(3) 0.0588(17) Uani 1 1 d . U . . .
H24 H -0.0764 -0.1556 0.3425 0.071 Uiso 1 1 calc R . . . .
C25 C -0.0721(7) -0.0426(4) 0.3938(3) 0.073(2) Uani 1 1 d . U . . .
H25 H -0.1343 -0.0600 0.4274 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 N1C 2.076(4) . ?
Ru01 N1C 2.076(4) 3_557 ?
Ru01 N2A 2.088(3) 3_557 ?
Ru01 N2A 2.088(3) . ?
Ru01 C1B 2.043(4) . ?
Ru01 C1B 2.043(4) 3_557 ?
N1C N2C 1.376(5) . ?
N1C C3C 1.334(5) . ?
N2A N1A 1.371(5) . ?
N2A C1A 1.328(5) . ?
N1B C1B 1.346(5) . ?
N1B C2B 1.395(6) . ?
N1B C1 1.444(6) . ?
N1A C3A 1.346(6) . ?
N1A C1 1.470(6) . ?
N2C C2 1.464(5) . ?
N2C C1C 1.341(6) . ?
N2B C1B 1.369(5) . ?
N2B C2 1.437(6) . ?
N2B C3B 1.385(6) . ?
C21 C22 1.381(6) . ?
C21 C26 1.400(7) . ?
C21 B1 1.641(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(6) . ?
C15 C14 1.379(6) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.373(6) . ?
C2C C1C 1.360(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.388(6) . ?
C42 C43 1.378(7) . ?
C3C H3C 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.380(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.324(7) . ?
C41 C46 1.399(6) . ?
C41 B1 1.658(7) . ?
C31 C36 1.393(7) . ?
C31 C32 1.402(7) . ?
C31 B1 1.651(7) . ?
C2 H2A 0.9900 . ?
C2 H2D 0.9900 . ?
C11 C16 1.390(6) . ?
C11 C12 1.407(6) . ?
C11 B1 1.631(7) . ?
C1C H1C 0.9500 . ?
C3B H3B 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.389(6) . ?
C23 C24 1.369(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(7) . ?
C16 H16 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.366(6) . ?
C1 H1B 0.9900 . ?
C1 H1D 0.9900 . ?
C22 H22 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.378(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.379(7) . ?
C45 H45 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.375(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.366(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(7) . ?
C13 H13 0.9500 . ?
C2A H2AA 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.374(8) . ?
C34 H34 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.377(8) . ?
C25 H25 0.9500 . ?

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
_geom_angle_publ_flag
N1C Ru01 N1C 180.0 . 3_557 ?
N1C Ru01 N2A 90.51(14) 3_557 3_557 ?
N1C Ru01 N2A 89.49(14) . 3_557 ?
N1C Ru01 N2A 89.49(14) 3_557 . ?
N1C Ru01 N2A 90.51(14) . . ?
N2A Ru01 N2A 180.0 . 3_557 ?
C1B Ru01 N1C 95.88(15) . 3_557 ?
C1B Ru01 N1C 84.12(15) 3_557 3_557 ?
C1B Ru01 N1C 95.88(15) 3_557 . ?
C1B Ru01 N1C 84.12(15) . . ?
C1B Ru01 N2A 97.90(15) . 3_557 ?
C1B Ru01 N2A 97.90(15) 3_557 . ?
C1B Ru01 N2A 82.10(15) 3_557 3_557 ?
C1B Ru01 N2A 82.10(15) . . ?
C1B Ru01 C1B 180.0(2) 3_557 . ?
N2C N1C Ru01 123.5(3) . . ?
C3C N1C Ru01 132.8(3) . . ?
C3C N1C N2C 103.6(4) . . ?
N1A N2A Ru01 124.0(3) . . ?
C1A N2A Ru01 132.0(3) . . ?
C1A N2A N1A 103.5(4) . . ?
C1B N1B C2B 112.6(4) . . ?
C1B N1B C1 119.1(4) . . ?
C2B N1B C1 125.8(4) . . ?
N2A N1A C1 120.7(4) . . ?
C3A N1A N2A 111.8(4) . . ?
C3A N1A C1 127.5(4) . . ?
N1C N2C C2 121.0(4) . . ?
C1C N2C N1C 110.9(4) . . ?
C1C N2C C2 128.0(4) . . ?
C1B N2B C2 119.6(4) . . ?
C1B N2B C3B 111.7(4) . . ?
C3B N2B C2 127.3(4) . . ?
N1B C1B Ru01 128.0(3) . . ?
N1B C1B N2B 102.5(4) . . ?
N2B C1B Ru01 126.2(3) . . ?
C22 C21 C26 115.2(4) . . ?
C22 C21 B1 120.9(4) . . ?
C26 C21 B1 123.8(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(5) . . ?
C3C C2C H2C 127.5 . . ?
C1C C2C H2C 127.5 . . ?
C1C C2C C3C 105.0(4) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C43 C42 C41 122.9(5) . . ?
N1C C3C C2C 112.5(4) . . ?
N1C C3C H3C 123.8 . . ?
C2C C3C H3C 123.8 . . ?
N2A C1A H1A 123.7 . . ?
N2A C1A C2A 112.6(4) . . ?
C2A C1A H1A 123.7 . . ?
N1B C2B H2B 127.0 . . ?
C3B C2B N1B 106.0(4) . . ?
C3B C2B H2B 127.0 . . ?
C42 C41 C46 114.5(5) . . ?
C42 C41 B1 124.5(4) . . ?
C46 C41 B1 120.9(4) . . ?
C36 C31 C32 114.7(5) . . ?
C36 C31 B1 120.7(4) . . ?
C32 C31 B1 124.6(5) . . ?
N2C C2 H2A 109.8 . . ?
N2C C2 H2D 109.8 . . ?
N2B C2 N2C 109.5(4) . . ?
N2B C2 H2A 109.8 . . ?
N2B C2 H2D 109.8 . . ?
H2A C2 H2D 108.2 . . ?
C16 C11 C12 114.5(4) . . ?
C16 C11 B1 123.5(4) . . ?
C12 C11 B1 121.8(4) . . ?
N2C C1C C2C 107.9(4) . . ?
N2C C1C H1C 126.0 . . ?
C2C C1C H1C 126.0 . . ?
N2B C3B H3B 126.4 . . ?
C2B C3B N2B 107.1(4) . . ?
C2B C3B H3B 126.4 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.7(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C15 C16 H16 118.7 . . ?
C11 C16 C15 122.6(4) . . ?
C11 C16 H16 118.7 . . ?
N1A C3A H3A 126.5 . . ?
N1A C3A C2A 107.0(4) . . ?
C2A C3A H3A 126.5 . . ?
N1B C1 N1A 108.6(4) . . ?
N1B C1 H1B 110.0 . . ?
N1B C1 H1D 110.0 . . ?
N1A C1 H1B 110.0 . . ?
N1A C1 H1D 110.0 . . ?
H1B C1 H1D 108.3 . . ?
C21 C22 C23 124.1(4) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.5(5) . . ?
C45 C44 H44 120.7 . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.4(5) . . ?
C13 C12 H12 118.3 . . ?
C31 C36 H36 118.4 . . ?
C31 C36 C35 123.3(5) . . ?
C35 C36 H36 118.4 . . ?
C41 C46 H46 118.2 . . ?
C45 C46 C41 123.6(5) . . ?
C45 C46 H46 118.2 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35 120.4 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.1(5) . . ?
C33 C32 H32 118.4 . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.9(5) . . ?
C25 C26 H26 119.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C1A C2A H2AA 127.4 . . ?
C3A C2A C1A 105.2(4) . . ?
C3A C2A H2AA 127.4 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33 120.3 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 120.0 . . ?
C21 B1 C41 109.5(4) . . ?
C21 B1 C31 105.4(4) . . ?
C31 B1 C41 111.5(4) . . ?
C11 B1 C21 110.3(4) . . ?
C11 B1 C41 107.0(4) . . ?
C11 B1 C31 113.1(4) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N1C N2C C2 -6.2(5) . . . . ?
Ru01 N1C N2C C1C 176.4(3) . . . . ?
Ru01 N1C C3C C2C -175.6(3) . . . . ?
Ru01 N2A N1A C3A -172.0(3) . . . . ?
Ru01 N2A N1A C1 6.6(5) . . . . ?
Ru01 N2A C1A C2A 171.4(3) . . . . ?
N1C N2C C2 N2B 56.8(5) . . . . ?
N1C N2C C1C C2C -0.3(5) . . . . ?
N2A N1A C3A C2A -0.5(5) . . . . ?
N2A N1A C1 N1B -57.5(5) . . . . ?
N2A C1A C2A C3A -0.2(6) . . . . ?
N1B C2B C3B N2B 0.9(5) . . . . ?
N1A N2A C1A C2A -0.1(5) . . . . ?
N1A C3A C2A C1A 0.4(5) . . . . ?
N2C N1C C3C C2C 0.1(5) . . . . ?
C1B N1B C2B C3B -0.1(6) . . . . ?
C1B N1B C1 N1A 55.9(6) . . . . ?
C1B N2B C2 N2C -57.6(5) . . . . ?
C1B N2B C3B C2B -1.4(6) . . . . ?
C21 C26 C25 C24 0.3(10) . . . . ?
C15 C14 C13 C12 -0.9(8) . . . . ?
C42 C41 C46 C45 -0.8(7) . . . . ?
C42 C41 B1 C21 93.8(5) . . . . ?
C42 C41 B1 C31 -22.5(6) . . . . ?
C42 C41 B1 C11 -146.6(4) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C3C N1C N2C C2 177.5(4) . . . . ?
C3C N1C N2C C1C 0.1(5) . . . . ?
C3C C2C C1C N2C 0.3(5) . . . . ?
C1A N2A N1A C3A 0.4(5) . . . . ?
C1A N2A N1A C1 179.0(4) . . . . ?
C2B N1B C1B Ru01 159.5(3) . . . . ?
C2B N1B C1B N2B -0.7(5) . . . . ?
C2B N1B C1 N1A -104.9(5) . . . . ?
C41 C42 C43 C44 -0.5(7) . . . . ?
C41 C46 C45 C44 0.0(8) . . . . ?
C31 C36 C35 C34 -2.0(8) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C2 N2C C1C C2C -177.5(4) . . . . ?
C2 N2B C1B Ru01 7.9(6) . . . . ?
C2 N2B C1B N1B 168.6(4) . . . . ?
C2 N2B C3B C2B -167.6(5) . . . . ?
C11 C12 C13 C14 2.1(8) . . . . ?
C1C N2C C2 N2B -126.2(5) . . . . ?
C1C C2C C3C N1C -0.3(6) . . . . ?
C3B N2B C1B Ru01 -159.4(3) . . . . ?
C3B N2B C1B N1B 1.2(5) . . . . ?
C3B N2B C2 N2C 107.6(5) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C43 C42 C41 C46 1.1(7) . . . . ?
C43 C42 C41 B1 -176.0(4) . . . . ?
C43 C44 C45 C46 0.6(7) . . . . ?
C16 C15 C14 C13 -0.6(7) . . . . ?
C16 C11 C12 C13 -1.7(7) . . . . ?
C16 C11 B1 C21 6.1(6) . . . . ?
C16 C11 B1 C41 -113.0(5) . . . . ?
C16 C11 B1 C31 123.9(5) . . . . ?
C3A N1A C1 N1B 120.9(5) . . . . ?
C1 N1B C1B Ru01 -3.6(6) . . . . ?
C1 N1B C1B N2B -163.8(4) . . . . ?
C1 N1B C2B C3B 161.7(4) . . . . ?
C1 N1A C3A C2A -179.0(4) . . . . ?
C22 C21 C26 C25 -0.1(8) . . . . ?
C22 C21 B1 C41 -165.3(4) . . . . ?
C22 C21 B1 C31 -45.2(6) . . . . ?
C22 C21 B1 C11 77.2(5) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C12 C11 C16 C15 0.2(7) . . . . ?
C12 C11 B1 C21 -177.9(4) . . . . ?
C12 C11 B1 C41 63.0(6) . . . . ?
C12 C11 B1 C31 -60.1(6) . . . . ?
C36 C31 C32 C33 -1.5(7) . . . . ?
C36 C31 B1 C21 -51.0(6) . . . . ?
C36 C31 B1 C41 67.7(5) . . . . ?
C36 C31 B1 C11 -171.6(4) . . . . ?
C36 C35 C34 C33 -0.1(8) . . . . ?
C46 C41 B1 C21 -83.1(5) . . . . ?
C46 C41 B1 C31 160.6(4) . . . . ?
C46 C41 B1 C11 36.5(6) . . . . ?
C14 C15 C16 C11 1.0(7) . . . . ?
C32 C31 C36 C35 2.7(7) . . . . ?
C32 C31 B1 C21 126.3(5) . . . . ?
C32 C31 B1 C41 -115.0(5) . . . . ?
C32 C31 B1 C11 5.6(6) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
C26 C21 B1 C41 15.7(7) . . . . ?
C26 C21 B1 C31 135.7(5) . . . . ?
C26 C21 B1 C11 -101.9(6) . . . . ?
B1 C21 C22 C23 -179.0(4) . . . . ?
B1 C21 C26 C25 179.0(6) . . . . ?
B1 C41 C46 C45 176.3(4) . . . . ?
B1 C31 C36 C35 -179.8(4) . . . . ?
B1 C31 C32 C33 -178.9(4) . . . . ?
B1 C11 C16 C15 176.5(4) . . . . ?
B1 C11 C12 C13 -178.1(5) . . . . ?
C24 C23 C22 C21 -0.3(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1480999'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H43 N6 O P2 Ru, C24 H20 B'
_chemical_formula_sum            'C72 H63 B N6 O P2 Ru'
_chemical_formula_weight         1202.10
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   37.968(2)
_cell_length_b                   11.5676(7)
_cell_length_c                   28.5760(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.123(3)
_cell_angle_gamma                90
_cell_volume                     12542.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.820
_cell_measurement_theta_min      2.811
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1231 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.8943.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27324
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.042
_diffrn_reflns_theta_min         2.749
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11308
_reflns_number_total             27320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 Alerts at level A and B (Large Non-Solvent H Uiso(max)/Uiso(min)) arise 
 because of the flexible large anions showing higher thermal anisotropy.
 One five membered ring in one of the complexes also show a two fold 
 disorder (2/3: 1/3).



;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1524
_refine_ls_number_reflns         27320
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.881
_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/[σ²(Fo²)+(0.0696P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3E(0.046) H4E(0.057) H5E(0.061) H6EA(0.042) H6EB(0.042)
 H8E(0.052) H9E(0.055) H10E(0.046) H10F(0.046) H11E(0.063) H12A(0.045)
 H12B(0.047) H12E(0.065) H13A(0.052) H13B(0.052) H13E(0.06) H14A(0.056)
 H14B(0.068) H15A(0.057) H15B(0.082) H16A(0.041) H16B(0.064) H22A(0.058)
 H22B(0.041) H23A(0.073) H23B(0.054) H24A(0.063) H24B(0.055) H25A(0.055)
 H25B(0.052) H26A(0.043) H26B(0.038) H32A(0.05) H32B(0.04) H33A(0.065)
 H33B(0.05) H34A(0.067) H34B(0.054) H35A(0.059) H35B(0.048) H36A(0.043)
 H36B(0.042) H3G(0.044) H4G(0.054) H5G(0.043) H6GA(0.032) H6GB(0.032)
 H8G(0.046) H9G(0.044) H10A(0.044) H10B(0.044) H10C(0.044) H10D(0.044)
 H11'(0.071) H11G(0.063) H12'(0.081) H12C(0.039) H12D(0.033) H12G(0.066)
 H13'(0.056) H13C(0.055) H13D(0.039) H13G(0.054) H14C(0.05) H14D(0.047)
 H15C(0.047) H15D(0.045) H16C(0.035) H16D(0.039) H22C(0.033) H22D(0.043)
 H23C(0.044) H23D(0.05) H24C(0.044) H24D(0.049) H25C(0.043) H25D(0.045)
 H26C(0.033) H26D(0.036) H32C(0.041) H32D(0.037) H33C(0.049) H33D(0.042)
 H34C(0.06) H34D(0.049) H35C(0.051) H35D(0.043) H36C(0.05) H36D(0.037)
 H12M(0.052) H13M(0.06) H14M(0.064) H15M(0.067) H16M(0.058) H22M(0.063)
 H23M(0.072) H24M(0.076) H25M(0.07) H26M(0.057) H32M(0.042) H33M(0.046)
 H34M(0.051) H35M(0.054) H36M(0.048) H42M(0.062) H43M(0.073) H44M(0.063)
 H45M(0.065) H46M(0.05) H12N(0.038) H13N(0.044) H14N(0.056) H15N(0.054)
 H16N(0.043) H22N(0.037) H23N(0.05) H24N(0.05) H25N(0.05) H26N(0.045)
 H32N(0.043) H33N(0.05) H34N(0.056) H35N(0.052) H36N(0.041) H42N(0.036)
 H43N(0.049) H44N(0.046) H45N(0.04) H46N(0.034)
 Fixed X: H3E(0.6289) H4E(0.6929) H5E(0.7252) H6EA(0.6705) H6EB(0.7061)
 H8E(0.7052) H9E(0.6622) H10E(0.5745) H10F(0.5972) H11E(0.5428) H12A(0.5267)
 H12B(0.5476) H12E(0.5831) H13A(0.469) H13B(0.5078) H13E(0.6127) H14A(0.4565)
 H14B(0.4933) H15A(0.5008) H15B(0.5205) H16A(0.5581) H16B(0.5584) H22A(0.5635)
 H22B(0.6227) H23A(0.5811) H23B(0.6031) H24A(0.6358) H24B(0.5442) H25A(0.6734)
 H25B(0.5053) H26A(0.6552) H26B(0.524) H32A(0.6449) H32B(0.6604) H33A(0.6783)
 H33B(0.7138) H34A(0.6703) H34B(0.716) H35A(0.6284) H35B(0.6649) H36A(0.5972)
 H36B(0.6107) H3G(0.9013) H4G(0.8426) H5G(0.8013) H6GA(0.8469) H6GB(0.8091)
 H8G(0.8274) H9G(0.7955) H10A(0.9185) H10B(0.8882) H10C(0.8998) H10D(0.9205)
 H11'(0.8878) H11G(0.9514) H12'(0.8537) H12C(0.8514) H12D(0.872) H12G(0.896)
 H13'(0.8629) H13C(0.8011) H13D(0.8306) H13G(0.8699) H14C(0.8055) H14D(0.8263)
 H15C(0.8608) H15D(0.8658) H16C(0.9113) H16D(0.9067) H22C(0.8883) H22D(0.9593)
 H23C(0.9007) H23D(0.9561) H24C(0.9518) H24D(0.9143) H25C(0.9927) H25D(0.8767)
 H26C(0.9804) H26D(0.8806) H32C(0.9727) H32D(0.9961) H33C(1.0192) H33D(1.0508)
 H34C(1.0333) H34D(1.0554) H35C(1.0008) H35D(1.0054) H36C(0.9573) H36D(0.9489)
 H12M(0.7744) H13M(0.7427) H14M(0.7325) H15M(0.7535) H16M(0.7856) H22M(0.7508)
 H23M(0.7422) H24M(0.7874) H25M(0.8418) H26M(0.8509) H32M(0.77) H33M(0.7565)
 H34M(0.7742) H35M(0.8045) H36M(0.8186) H42M(0.8661) H43M(0.9257) H44M(0.9465)
 H45M(0.9077) H46M(0.8482) H12N(0.7648) H13N(0.773) H14N(0.7355) H15N(0.6916)
 H16N(0.6843) H22N(0.6604) H23N(0.6025) H24N(0.5831) H25N(0.6223) H26N(0.6795)
 H32N(0.7186) H33N(0.7567) H34N(0.8083) H35N(0.8221) H36N(0.783) H42N(0.7439)
 H43N(0.7473) H44N(0.7339) H45N(0.7187) H46N(0.7153)
 Fixed Y: H3E(0.6013) H4E(0.6109) H5E(0.5293) H6EA(0.3574) H6EB(0.4263)
 H8E(0.4837) H9E(0.5528) H10E(0.5898) H10F(0.6503) H11E(0.2685) H12A(0.3652)
 H12B(0.9251) H12E(0.3304) H13A(0.2944) H13B(0.996) H13E(0.51) H14A(0.1391)
 H14B(0.8918) H15A(0.053) H15B(0.7128) H16A(0.1238) H16B(0.6384) H22A(0.1509)
 H22B(0.8582) H23A(0.0751) H23B(0.945) H24A(0.123) H24B(0.9307) H25A(0.2451)
 H25B(0.8225) H26A(0.323) H26B(0.7378) H32A(0.1131) H32B(0.7106) H33A(0.0279)
 H33B(0.7961) H34A(0.0812) H34B(0.9313) H35A(0.2223) H35B(0.9787) H36A(0.3134)
 H36B(0.8951) H3G(0.9908) H4G(0.9887) H5G(0.8898) H6GA(0.7238) H6GB(0.785)
 H8G(0.9022) H9G(0.825) H10A(0.9799) H10B(1.0291) H10C(1.0426) H10D(0.9216)
 H11'(0.7694) H11G(0.6762) H12'(0.9639) H12C(1.0856) H12D(0.4974) H12G(0.7387)
 H13'(1.0768) H13C(1.1773) H13D(0.4126) H13G(0.8962) H14C(1.3136) H14D(0.4698)
 H15C(1.358) H15D(0.607) H16C(1.2708) H16D(0.692) H22C(1.2644) H22D(0.4979)
 H23C(1.355) H23D(0.4145) H24C(1.3135) H24D(0.4834) H25C(1.1852) H25D(0.6339)
 H26C(1.0903) H26D(0.717) H32C(1.2923) H32D(0.7421) H33C(1.363) H33D(0.6664)
 H34C(1.2754) H34D(0.5049) H35C(1.1166) H35D(0.4264) H36C(1.0378) H36D(0.5007)
 H12M(0.5129) H13M(0.4677) H14M(0.2752) H15M(0.1296) H16M(0.1757) H22M(0.2443)
 H23M(0.1264) H24M(0.0948) H25M(0.1826) H26M(0.2946) H32M(0.4481) H33M(0.6245)
 H34M(0.7965) H35M(0.7882) H36M(0.6128) H42M(0.5047) H43M(0.5086) H44M(0.3929)
 H45M(0.2721) H46M(0.269) H12N(0.5651) H13N(0.3842) H14N(0.2318) H15N(0.2614)
 H16N(0.4416) H22N(0.7703) H23N(0.7948) H24N(0.7182) H25N(0.6115) H26N(0.5802)
 H32N(0.761) H33N(0.7615) H34N(0.6518) H35N(0.5472) H36N(0.5442) H42N(0.8737)
 H43N(1.0409) H44N(1.0354) H45N(0.8593) H46N(0.6921)
 Fixed Z: H3E(0.5458) H4E(0.531) H5E(0.6002) H6EA(0.6619) H6EB(0.6749)
 H8E(0.7577) H9E(0.8119) H10E(0.7526) H10F(0.7942) H11E(0.8312) H12A(0.5948)
 H12B(0.6308) H12E(0.8973) H13A(0.596) H13B(0.5752) H13E(0.8702) H14A(0.6446)
 H14B(0.5081) H15A(0.6898) H15B(0.4971) H16A(0.6901) H16B(0.5538) H22A(0.5675)
 H22B(0.7175) H23A(0.4973) H23B(0.7844) H24A(0.4686) H24B(0.805) H25A(0.5122)
 H25B(0.7565) H26A(0.5825) H26B(0.6889) H32A(0.6403) H32B(0.6783) H33A(0.702)
 H33B(0.6602) H34A(0.7791) H34B(0.5995) H35A(0.7967) H35B(0.5575) H36A(0.736)
 H36B(0.5756) H3G(0.9836) H4G(1.0189) H5G(0.9601) H6GA(0.8858) H6GB(0.8825)
 H8G(0.7322) H9G(0.7995) H10A(0.7696) H10B(0.7344) H10C(0.7552) H10D(0.7577)
 H11'(0.62) H11G(0.6684) H12'(0.6021) H12C(0.8534) H12D(0.8915) H12G(0.6204)
 H13'(0.6714) H13C(0.8795) H13D(0.8401) H13G(0.6612) H14C(0.9399) H14D(0.762)
 H15C(0.9741) H15D(0.734) H16C(0.9469) H16D(0.7856) H22C(0.817) H22D(0.9327)
 H23C(0.7463) H23D(1.0066) H24C(0.7079) H24D(1.0585) H25C(0.7419) H25D(1.0352)
 H26C(0.8116) H26D(0.9622) H32C(0.8735) H32D(0.9055) H33C(0.9201) H33D(0.8898)
 H34C(0.9922) H34D(0.841) H35C(1.0164) H35D(0.8049) H36C(0.9666) H36D(0.8213)
 H12M(0.547) H13M(0.4783) H14M(0.4583) H15M(0.5082) H16M(0.5768) H22M(0.6457)
 H23M(0.7091) H24M(0.7653) H25M(0.756) H26M(0.6901) H32M(0.6978) H33M(0.7312)
 H34M(0.6965) H35M(0.6266) H36M(0.5947) H42M(0.6543) H43M(0.6379) H44M(0.5777)
 H45M(0.5368) H46M(0.5537) H12N(0.8271) H13N(0.7945) H14N(0.8125) H15N(0.865)
 H16N(0.8999) H22N(0.8516) H23N(0.873) H24N(0.9429) H25N(0.9897) H26N(0.9676)
 H32N(0.9802) H33N(1.0456) H34N(1.0462) H35N(0.9796) H36N(0.9153) H42N(0.9116)
 H43N(0.866) H44N(0.7864) H45N(0.7501) H46N(0.7956)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.59528(2) 0.51155(3) 0.64670(2) 0.02567(13) Uani 1 1 d . . . . .
H H 0.5750(9) 0.505(3) 0.6006(13) 0.004(10) Uiso 1 1 d . . . . .
P1A P 0.59319(4) 0.30808(10) 0.63784(5) 0.0286(4) Uani 1 1 d . . . . .
P1B P 0.58971(3) 0.71536(9) 0.64255(5) 0.0259(4) Uani 1 1 d . . . . .
O1F O 0.52493(10) 0.5043(3) 0.68962(14) 0.0374(10) Uani 1 1 d . . . . .
N1E N 0.67549(12) 0.5044(3) 0.62586(17) 0.0334(12) Uani 1 1 d . . . . .
N2E N 0.64187(12) 0.5261(3) 0.60828(17) 0.0313(12) Uani 1 1 d . . . . .
N3E N 0.66414(12) 0.4862(3) 0.70738(18) 0.0335(12) Uani 1 1 d . . . . .
N4E N 0.62584(12) 0.5461(3) 0.75394(18) 0.0335(12) Uani 1 1 d . . . . .
N5E N 0.58315(12) 0.4867(3) 0.80859(18) 0.0380(12) Uani 1 1 d . . . . .
N6E N 0.55900(12) 0.4061(4) 0.79362(18) 0.0457(14) Uani 1 1 d . . . . .
C1F C 0.55304(14) 0.5066(3) 0.67413(19) 0.0258(14) Uani 1 1 d . . . . .
C3E C 0.64709(16) 0.5746(4) 0.5668(2) 0.0381(16) Uani 1 1 d . . . . .
H3E H 0.6289 0.6013 0.5458 0.046 Uiso 1 1 calc R . . . .
C4E C 0.68279(17) 0.5807(5) 0.5584(3) 0.0477(18) Uani 1 1 d . . . . .
H4E H 0.6929 0.6109 0.5310 0.057 Uiso 1 1 calc R . . . .
C5E C 0.70037(17) 0.5366(5) 0.5958(3) 0.0510(19) Uani 1 1 d . . . . .
H5E H 0.7252 0.5293 0.6002 0.061 Uiso 1 1 calc R . . . .
C6E C 0.68051(14) 0.4353(4) 0.6677(2) 0.0350(16) Uani 1 1 d . . . . .
H6EA H 0.6705 0.3574 0.6619 0.042 Uiso 1 1 calc R . . . .
H6EB H 0.7061 0.4263 0.6749 0.042 Uiso 1 1 calc R . . . .
C7E C 0.62874(14) 0.5144(4) 0.7078(2) 0.0258(13) Uani 1 1 d . . . . .
C8E C 0.68104(17) 0.4991(4) 0.7505(2) 0.0432(17) Uani 1 1 d . . . . .
H8E H 0.7052 0.4837 0.7577 0.052 Uiso 1 1 calc R . . . .
C9E C 0.65809(18) 0.5360(5) 0.7796(2) 0.0461(17) Uani 1 1 d . . . . .
H9E H 0.6622 0.5528 0.8119 0.055 Uiso 1 1 calc R . . . .
C10E C 0.59356(15) 0.5772(4) 0.7766(2) 0.0385(16) Uani 1 1 d . . . . .
H10E H 0.5745 0.5898 0.7526 0.046 Uiso 1 1 calc R . . . .
H10F H 0.5972 0.6503 0.7942 0.046 Uiso 1 1 calc R . . . .
C11A C 0.54852(13) 0.2509(4) 0.64223(19) 0.0305(14) Uani 1 1 d . . . . .
C11B C 0.55737(13) 0.7723(4) 0.59817(19) 0.0297(14) Uani 1 1 d . . . . .
C11E C 0.55753(17) 0.3348(5) 0.8306(2) 0.0528(19) Uani 1 1 d . . . . .
H11E H 0.5428 0.2685 0.8312 0.063 Uiso 1 1 calc R . . . .
C12A C 0.52148(15) 0.3016(4) 0.6143(2) 0.0372(15) Uani 1 1 d . . . . .
H12A H 0.5267 0.3652 0.5948 0.045 Uiso 1 1 calc R . . . .
C12B C 0.54181(14) 0.8803(4) 0.6037(2) 0.0394(16) Uani 1 1 d . . . . .
H12B H 0.5476 0.9251 0.6308 0.047 Uiso 1 1 calc R . . . .
C12E C 0.57978(16) 0.3677(5) 0.8679(3) 0.0545(19) Uani 1 1 d . . . . .
H12E H 0.5831 0.3304 0.8973 0.065 Uiso 1 1 calc R . . . .
C13A C 0.48719(15) 0.2599(4) 0.6150(2) 0.0437(16) Uani 1 1 d . . . . .
H13A H 0.4690 0.2944 0.5960 0.052 Uiso 1 1 calc R . . . .
C13B C 0.51834(15) 0.9227(5) 0.5705(2) 0.0429(17) Uani 1 1 d . . . . .
H13B H 0.5078 0.9960 0.5752 0.052 Uiso 1 1 calc R . . . .
C13E C 0.59577(16) 0.4651(5) 0.8529(2) 0.0503(18) Uani 1 1 d . . . . .
H13E H 0.6127 0.5100 0.8702 0.060 Uiso 1 1 calc R . . . .
C14A C 0.47991(15) 0.1678(5) 0.6436(2) 0.0469(17) Uani 1 1 d . . . . .
H14A H 0.4565 0.1391 0.6446 0.056 Uiso 1 1 calc R . . . .
C14B C 0.50972(17) 0.8619(5) 0.5309(2) 0.0566(19) Uani 1 1 d . . . . .
H14B H 0.4933 0.8918 0.5081 0.068 Uiso 1 1 calc R . . . .
C15A C 0.50612(16) 0.1174(5) 0.6707(2) 0.0474(17) Uani 1 1 d . . . . .
H15A H 0.5008 0.0530 0.6898 0.057 Uiso 1 1 calc R . . . .
C15B C 0.52554(19) 0.7560(5) 0.5248(2) 0.068(2) Uani 1 1 d . . . . .
H15B H 0.5205 0.7128 0.4971 0.082 Uiso 1 1 calc R . . . .
C16A C 0.54028(14) 0.1587(4) 0.6706(2) 0.0345(15) Uani 1 1 d . . . . .
H16A H 0.5581 0.1238 0.6901 0.041 Uiso 1 1 calc R . . . .
C16B C 0.54839(17) 0.7126(5) 0.5583(2) 0.0537(19) Uani 1 1 d . . . . .
H16B H 0.5584 0.6384 0.5538 0.064 Uiso 1 1 calc R . . . .
C21A C 0.60683(14) 0.2461(4) 0.5822(2) 0.0326(15) Uani 1 1 d . . . . .
C21B C 0.57575(14) 0.7874(3) 0.6959(2) 0.0306(14) Uani 1 1 d . . . . .
C22A C 0.58591(15) 0.1716(4) 0.5563(2) 0.0481(18) Uani 1 1 d . . . . .
H22A H 0.5635 0.1509 0.5675 0.058 Uiso 1 1 calc R . . . .
C22B C 0.59869(14) 0.8507(4) 0.7251(2) 0.0342(15) Uani 1 1 d . . . . .
H22B H 0.6227 0.8582 0.7175 0.041 Uiso 1 1 calc R . . . .
C23A C 0.59634(18) 0.1260(5) 0.5145(3) 0.061(2) Uani 1 1 d . . . . .
H23A H 0.5811 0.0751 0.4973 0.073 Uiso 1 1 calc R . . . .
C23B C 0.58689(17) 0.9024(4) 0.7650(2) 0.0446(17) Uani 1 1 d . . . . .
H23B H 0.6031 0.9450 0.7844 0.054 Uiso 1 1 calc R . . . .
C24A C 0.62875(19) 0.1537(5) 0.4976(2) 0.0527(19) Uani 1 1 d . . . . .
H24A H 0.6358 0.1230 0.4686 0.063 Uiso 1 1 calc R . . . .
C24B C 0.55215(17) 0.8942(4) 0.7775(2) 0.0455(17) Uani 1 1 d . . . . .
H24B H 0.5442 0.9307 0.8050 0.055 Uiso 1 1 calc R . . . .
C25A C 0.65078(16) 0.2265(4) 0.5232(2) 0.0462(18) Uani 1 1 d . . . . .
H25A H 0.6734 0.2451 0.5122 0.055 Uiso 1 1 calc R . . . .
C25B C 0.52923(16) 0.8306(4) 0.7484(2) 0.0430(17) Uani 1 1 d . . . . .
H25B H 0.5053 0.8225 0.7565 0.052 Uiso 1 1 calc R . . . .
C26A C 0.63987(15) 0.2726(4) 0.5652(2) 0.0360(15) Uani 1 1 d . . . . .
H26A H 0.6552 0.3230 0.5825 0.043 Uiso 1 1 calc R . . . .
C26B C 0.54038(14) 0.7794(4) 0.7085(2) 0.0317(15) Uani 1 1 d . . . . .
H26B H 0.5240 0.7378 0.6889 0.038 Uiso 1 1 calc R . . . .
C31A C 0.61797(13) 0.2254(4) 0.6819(2) 0.0290(14) Uani 1 1 d . . . . .
C31B C 0.62977(14) 0.7921(4) 0.62905(19) 0.0286(14) Uani 1 1 d . . . . .
C32A C 0.64196(14) 0.1373(4) 0.6717(2) 0.0414(17) Uani 1 1 d . . . . .
H32A H 0.6449 0.1131 0.6403 0.050 Uiso 1 1 calc R . . . .
C32B C 0.66091(14) 0.7653(4) 0.6535(2) 0.0335(15) Uani 1 1 d . . . . .
H32B H 0.6604 0.7106 0.6783 0.040 Uiso 1 1 calc R . . . .
C33A C 0.66146(15) 0.0858(4) 0.7087(3) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.6783 0.0279 0.7020 0.065 Uiso 1 1 calc R . . . .
C33B C 0.69291(15) 0.8163(4) 0.6428(2) 0.0421(16) Uani 1 1 d . . . . .
H33B H 0.7138 0.7961 0.6602 0.050 Uiso 1 1 calc R . . . .
C34A C 0.65675(16) 0.1173(5) 0.7546(3) 0.056(2) Uani 1 1 d . . . . .
H34A H 0.6703 0.0812 0.7791 0.067 Uiso 1 1 calc R . . . .
C34B C 0.69430(17) 0.8963(4) 0.6069(2) 0.0446(17) Uani 1 1 d . . . . .
H34B H 0.7160 0.9313 0.5995 0.054 Uiso 1 1 calc R . . . .
C35A C 0.63224(15) 0.2016(4) 0.7651(2) 0.0492(18) Uani 1 1 d . . . . .
H35A H 0.6284 0.2223 0.7967 0.059 Uiso 1 1 calc R . . . .
C35B C 0.66402(16) 0.9242(4) 0.5823(2) 0.0403(16) Uani 1 1 d . . . . .
H35B H 0.6649 0.9787 0.5575 0.048 Uiso 1 1 calc R . . . .
C36A C 0.61365(14) 0.2546(4) 0.7289(2) 0.0357(15) Uani 1 1 d . . . . .
H36A H 0.5972 0.3134 0.7360 0.043 Uiso 1 1 calc R . . . .
C36B C 0.63152(15) 0.8737(4) 0.59295(19) 0.0347(15) Uani 1 1 d . . . . .
H36B H 0.6107 0.8951 0.5756 0.042 Uiso 1 1 calc R . . . .
Ru1B Ru 0.91946(2) 0.88901(3) 0.87539(2) 0.02261(13) Uani 1 1 d . . . . .
HA H 0.9507(10) 0.875(3) 0.9195(13) 0.011(10) Uiso 1 1 d . . . . .
P1C P 0.92490(3) 1.09382(9) 0.87695(5) 0.0216(3) Uani 1 1 d . . . . .
P1D P 0.92421(3) 0.68481(9) 0.88191(5) 0.0240(4) Uani 1 1 d . . . . .
O1H O 0.97947(11) 0.8752(3) 0.81119(15) 0.0433(11) Uani 1 1 d . . . . .
N1G N 0.84528(11) 0.8745(3) 0.92057(16) 0.0262(11) Uani 1 1 d . . . . .
N2G N 0.87981(11) 0.9048(3) 0.92748(16) 0.0269(11) Uani 1 1 d . . . . .
N3G N 0.84305(11) 0.8473(3) 0.83734(16) 0.0240(11) Uani 1 1 d . . . . .
N4G N 0.87083(11) 0.9118(3) 0.77972(17) 0.0286(12) Uani 1 1 d . . . . .
N5G N 0.9080(2) 0.8690(5) 0.7123(3) 0.0362(19) Uani 0.666(6) 1 d D U P A 1
N5G' N 0.8871(4) 0.9358(11) 0.7031(5) 0.040(4) Uiso 0.334(6) 1 d D U P A 2
N6G N 0.93588(19) 0.7982(5) 0.7172(3) 0.050(2) Uani 0.666(6) 1 d D U P A 1
N6G' N 0.8935(6) 0.8325(14) 0.6872(6) 0.040(6) Uiso 0.334(6) 1 d D U P A 2
C1H C 0.95524(15) 0.8815(3) 0.8352(2) 0.0272(14) Uani 1 1 d . . . . .
C3G C 0.88071(16) 0.9576(4) 0.9694(2) 0.0364(15) Uani 1 1 d . . . . .
H3G H 0.9013 0.9908 0.9836 0.044 Uiso 1 1 calc R . . . .
C4G C 0.84829(16) 0.9579(4) 0.9893(2) 0.0452(17) Uani 1 1 d . . . . .
H4G H 0.8426 0.9887 1.0189 0.054 Uiso 1 1 calc R . . . .
C5G C 0.82576(16) 0.9037(4) 0.9570(2) 0.0361(15) Uani 1 1 d . . . . .
H5G H 0.8013 0.8898 0.9601 0.043 Uiso 1 1 calc R . . . .
C6G C 0.83480(13) 0.7992(4) 0.88183(18) 0.0265(14) Uani 1 1 d . . . . .
H6GA H 0.8469 0.7238 0.8858 0.032 Uiso 1 1 calc R . . . .
H6GB H 0.8091 0.7850 0.8825 0.032 Uiso 1 1 calc R . . . .
C7G C 0.87635(13) 0.8851(3) 0.8264(2) 0.0243(13) Uani 1 1 d . . . . .
C8G C 0.83672(15) 0.8902(4) 0.7631(2) 0.0380(16) Uani 1 1 d . . . . .
H8G H 0.8274 0.9022 0.7322 0.046 Uiso 1 1 calc R . . . .
C9G C 0.81950(15) 0.8488(4) 0.7997(2) 0.0368(16) Uani 1 1 d . . . . .
H9G H 0.7955 0.8250 0.7995 0.044 Uiso 1 1 calc R . . . .
C10G C 0.89740(15) 0.9583(4) 0.75008(19) 0.0368(15) Uani 1 1 d . . . . .
H10A H 0.9185 0.9799 0.7696 0.044 Uiso 0.666(6) 1 calc R . P A 1
H10B H 0.8882 1.0291 0.7344 0.044 Uiso 0.666(6) 1 calc R . P A 1
H10C H 0.8998 1.0426 0.7552 0.044 Uiso 0.334(6) 1 calc R . P A 2
H10D H 0.9205 0.9216 0.7577 0.044 Uiso 0.334(6) 1 calc R . P A 2
C11' C 0.8838(6) 0.8305(15) 0.6414(7) 0.059(6) Uiso 0.334(6) 1 d D U P A 2
H11' H 0.8878 0.7694 0.6200 0.071 Uiso 0.334(6) 1 calc R . P A 2
C11C C 0.88622(13) 1.1689(3) 0.89785(18) 0.0246(13) Uani 1 1 d . . . . .
C11D C 0.89322(13) 0.6044(3) 0.8439(2) 0.0238(13) Uani 1 1 d . . . . .
C11G C 0.9349(3) 0.7338(7) 0.6768(3) 0.052(3) Uani 0.666(6) 1 d D U P A 1
H11G H 0.9514 0.6762 0.6684 0.063 Uiso 0.666(6) 1 calc R . P A 1
C12' C 0.8657(5) 0.9414(15) 0.6304(6) 0.068(6) Uiso 0.334(6) 1 d D U P A 2
H12' H 0.8537 0.9639 0.6021 0.081 Uiso 0.334(6) 1 calc R . P A 2
C12C C 0.85330(14) 1.1414(4) 0.8777(2) 0.0327(15) Uani 1 1 d . . . . .
H12C H 0.8514 1.0856 0.8534 0.039 Uiso 1 1 calc R . . . .
C12D C 0.87065(13) 0.5207(4) 0.85959(19) 0.0276(13) Uani 1 1 d . . . . .
H12D H 0.8720 0.4974 0.8915 0.033 Uiso 1 1 calc R . . . .
C12G C 0.9042(3) 0.7703(8) 0.6495(4) 0.055(3) Uani 0.666(6) 1 d D U P A 1
H12G H 0.8960 0.7387 0.6204 0.066 Uiso 0.666(6) 1 calc R . P A 1
C13' C 0.8703(4) 0.9989(12) 0.6679(6) 0.047(5) Uiso 0.334(6) 1 d D U P A 2
H13' H 0.8629 1.0768 0.6714 0.056 Uiso 0.334(6) 1 calc R . P A 2
C13C C 0.82349(15) 1.1956(4) 0.8933(2) 0.0455(18) Uani 1 1 d . . . . .
H13C H 0.8011 1.1773 0.8795 0.055 Uiso 1 1 calc R . . . .
C13D C 0.84599(13) 0.4704(4) 0.8290(2) 0.0323(15) Uani 1 1 d . . . . .
H13D H 0.8306 0.4126 0.8401 0.039 Uiso 1 1 calc R . . . .
C13G C 0.8900(4) 0.8531(10) 0.6717(5) 0.045(3) Uani 0.666(6) 1 d D U P A 1
H13G H 0.8699 0.8962 0.6612 0.054 Uiso 0.666(6) 1 calc R . P A 1
C14C C 0.82609(16) 1.2767(4) 0.9292(2) 0.0417(17) Uani 1 1 d . . . . .
H14C H 0.8055 1.3136 0.9399 0.050 Uiso 1 1 calc R . . . .
C14D C 0.84363(14) 0.5033(4) 0.7826(2) 0.0391(16) Uani 1 1 d . . . . .
H14D H 0.8263 0.4698 0.7620 0.047 Uiso 1 1 calc R . . . .
C15C C 0.85895(16) 1.3034(4) 0.9493(2) 0.0390(16) Uani 1 1 d . . . . .
H15C H 0.8608 1.3580 0.9741 0.047 Uiso 1 1 calc R . . . .
C15D C 0.86674(15) 0.5854(4) 0.7661(2) 0.0373(16) Uani 1 1 d . . . . .
H15D H 0.8658 0.6070 0.7340 0.045 Uiso 1 1 calc R . . . .
C16C C 0.88885(14) 1.2509(4) 0.93349(18) 0.0295(14) Uani 1 1 d . . . . .
H16C H 0.9113 1.2708 0.9469 0.035 Uiso 1 1 calc R . . . .
C16D C 0.89102(14) 0.6352(4) 0.7968(2) 0.0325(15) Uani 1 1 d . . . . .
H16D H 0.9067 0.6920 0.7856 0.039 Uiso 1 1 calc R . . . .
C21C C 0.93287(13) 1.1667(3) 0.82118(18) 0.0221(13) Uani 1 1 d . . . . .
C21D C 0.92028(13) 0.6160(4) 0.93952(19) 0.0258(13) Uani 1 1 d . . . . .
C22C C 0.90942(13) 1.2466(4) 0.80171(19) 0.0278(14) Uani 1 1 d . . . . .
H22C H 0.8883 1.2644 0.8170 0.033 Uiso 1 1 calc R . . . .
C22D C 0.94245(14) 0.5259(4) 0.9537(2) 0.0361(15) Uani 1 1 d . . . . .
H22D H 0.9593 0.4979 0.9327 0.043 Uiso 1 1 calc R . . . .
C23C C 0.91694(15) 1.3007(4) 0.7595(2) 0.0366(15) Uani 1 1 d . . . . .
H23C H 0.9007 1.3550 0.7463 0.044 Uiso 1 1 calc R . . . .
C23D C 0.94063(16) 0.4758(4) 0.9976(2) 0.0418(17) Uani 1 1 d . . . . .
H23D H 0.9561 0.4145 1.0066 0.050 Uiso 1 1 calc R . . . .
C24C C 0.94726(15) 1.2772(4) 0.7369(2) 0.0368(15) Uani 1 1 d . . . . .
H24C H 0.9518 1.3135 0.7079 0.044 Uiso 1 1 calc R . . . .
C24D C 0.91594(16) 0.5166(4) 1.0282(2) 0.0412(16) Uani 1 1 d . . . . .
H24D H 0.9143 0.4834 1.0585 0.049 Uiso 1 1 calc R . . . .
C25C C 0.97116(14) 1.2002(4) 0.7567(2) 0.0359(15) Uani 1 1 d . . . . .
H25C H 0.9927 1.1852 0.7419 0.043 Uiso 1 1 calc R . . . .
C25D C 0.89374(14) 0.6061(4) 1.0143(2) 0.0378(15) Uani 1 1 d . . . . .
H25D H 0.8767 0.6339 1.0352 0.045 Uiso 1 1 calc R . . . .
C26C C 0.96392(13) 1.1443(4) 0.7985(2) 0.0276(14) Uani 1 1 d . . . . .
H26C H 0.9804 1.0903 0.8116 0.033 Uiso 1 1 calc R . . . .
C26D C 0.89593(14) 0.6552(4) 0.97097(19) 0.0297(14) Uani 1 1 d . . . . .
H26D H 0.8806 0.7170 0.9622 0.036 Uiso 1 1 calc R . . . .
C31C C 0.96126(13) 1.1538(4) 0.91398(18) 0.0241(13) Uani 1 1 d . . . . .
C31D C 0.96685(13) 0.6290(4) 0.86494(19) 0.0270(13) Uani 1 1 d . . . . .
C32C C 0.97924(14) 1.2536(4) 0.90178(19) 0.0338(15) Uani 1 1 d . . . . .
H32C H 0.9727 1.2923 0.8735 0.041 Uiso 1 1 calc R . . . .
C32D C 0.99767(13) 0.6774(4) 0.88518(19) 0.0309(14) Uani 1 1 d . . . . .
H32D H 0.9961 0.7421 0.9055 0.037 Uiso 1 1 calc R . . . .
C33C C 1.00637(14) 1.2975(4) 0.9300(2) 0.0408(17) Uani 1 1 d . . . . .
H33C H 1.0192 1.3630 0.9201 0.049 Uiso 1 1 calc R . . . .
C33D C 1.03011(14) 0.6324(4) 0.8760(2) 0.0353(15) Uani 1 1 d . . . . .
H33D H 1.0508 0.6664 0.8898 0.042 Uiso 1 1 calc R . . . .
C34C C 1.01471(15) 1.2456(4) 0.9726(2) 0.0500(18) Uani 1 1 d . . . . .
H34C H 1.0333 1.2754 0.9922 0.060 Uiso 1 1 calc R . . . .
C34D C 1.03294(15) 0.5370(4) 0.8466(2) 0.0409(16) Uani 1 1 d . . . . .
H34D H 1.0554 0.5049 0.8410 0.049 Uiso 1 1 calc R . . . .
C35C C 0.99584(15) 1.1505(4) 0.9866(2) 0.0423(16) Uani 1 1 d . . . . .
H35C H 1.0008 1.1166 1.0164 0.051 Uiso 1 1 calc R . . . .
C35D C 1.00332(15) 0.4897(4) 0.8258(2) 0.0361(15) Uani 1 1 d . . . . .
H35D H 1.0054 0.4264 0.8049 0.043 Uiso 1 1 calc R . . . .
C36C C 0.96972(14) 1.1046(4) 0.9571(2) 0.0417(17) Uani 1 1 d . . . . .
H36C H 0.9573 1.0378 0.9666 0.050 Uiso 1 1 calc R . . . .
C36D C 0.96949(14) 0.5348(4) 0.83522(19) 0.0310(14) Uani 1 1 d . . . . .
H36D H 0.9489 0.5007 0.8213 0.037 Uiso 1 1 calc R . . . .
C11M C 0.78340(14) 0.3511(5) 0.5712(2) 0.0388(15) Uani 1 1 d . . . . .
C12M C 0.77025(15) 0.4338(5) 0.5398(2) 0.0436(17) Uani 1 1 d . . . . .
H12M H 0.7744 0.5129 0.5470 0.052 Uiso 1 1 calc R . . . .
C13M C 0.75130(16) 0.4074(5) 0.4983(2) 0.0502(18) Uani 1 1 d . . . . .
H13M H 0.7427 0.4677 0.4783 0.060 Uiso 1 1 calc R . . . .
C14M C 0.74525(16) 0.2942(6) 0.4865(2) 0.0537(18) Uani 1 1 d . . . . .
H14M H 0.7325 0.2752 0.4583 0.064 Uiso 1 1 calc R . . . .
C15M C 0.75775(17) 0.2084(6) 0.5159(3) 0.0562(19) Uani 1 1 d . . . . .
H15M H 0.7535 0.1296 0.5082 0.067 Uiso 1 1 calc R . . . .
C16M C 0.77683(16) 0.2365(5) 0.5574(2) 0.0483(17) Uani 1 1 d . . . . .
H16M H 0.7856 0.1757 0.5768 0.058 Uiso 1 1 calc R . . . .
C21M C 0.80255(15) 0.2850(4) 0.6596(2) 0.0382(16) Uani 1 1 d . . . . .
C22M C 0.76984(17) 0.2316(5) 0.6675(2) 0.0529(18) Uani 1 1 d . . . . .
H22M H 0.7508 0.2443 0.6457 0.063 Uiso 1 1 calc R . . . .
C23M C 0.76455(18) 0.1619(5) 0.7056(3) 0.060(2) Uani 1 1 d . . . . .
H23M H 0.7422 0.1264 0.7091 0.072 Uiso 1 1 calc R . . . .
C24M C 0.79127(19) 0.1426(5) 0.7390(3) 0.063(2) Uani 1 1 d . . . . .
H24M H 0.7874 0.0948 0.7653 0.076 Uiso 1 1 calc R . . . .
C25M C 0.82317(17) 0.1934(5) 0.7333(2) 0.058(2) Uani 1 1 d . . . . .
H25M H 0.8418 0.1826 0.7560 0.070 Uiso 1 1 calc R . . . .
C26M C 0.82817(16) 0.2618(4) 0.6937(2) 0.0474(18) Uani 1 1 d . . . . .
H26M H 0.8509 0.2946 0.6901 0.057 Uiso 1 1 calc R . . . .
C31M C 0.79630(14) 0.5085(4) 0.6417(2) 0.0321(14) Uani 1 1 d . . . . .
C32M C 0.77741(14) 0.5171(4) 0.6831(2) 0.0352(15) Uani 1 1 d . . . . .
H32M H 0.7700 0.4481 0.6978 0.042 Uiso 1 1 calc R . . . .
C33M C 0.76922(14) 0.6225(5) 0.7032(2) 0.0383(15) Uani 1 1 d . . . . .
H33M H 0.7565 0.6245 0.7312 0.046 Uiso 1 1 calc R . . . .
C34M C 0.77948(15) 0.7241(5) 0.6827(2) 0.0424(16) Uani 1 1 d . . . . .
H34M H 0.7742 0.7965 0.6965 0.051 Uiso 1 1 calc R . . . .
C35M C 0.79765(16) 0.7189(4) 0.6417(2) 0.0450(17) Uani 1 1 d . . . . .
H35M H 0.8045 0.7882 0.6266 0.054 Uiso 1 1 calc R . . . .
C36M C 0.80578(15) 0.6136(4) 0.6226(2) 0.0402(16) Uani 1 1 d . . . . .
H36M H 0.8186 0.6128 0.5947 0.048 Uiso 1 1 calc R . . . .
C41M C 0.84947(14) 0.3861(4) 0.6063(2) 0.0366(15) Uani 1 1 d . . . . .
C42M C 0.87416(18) 0.4563(5) 0.6301(2) 0.0515(18) Uani 1 1 d . . . . .
H42M H 0.8661 0.5047 0.6543 0.062 Uiso 1 1 calc R . . . .
C43M C 0.91004(17) 0.4597(5) 0.6204(3) 0.061(2) Uani 1 1 d . . . . .
H43M H 0.9257 0.5086 0.6379 0.073 Uiso 1 1 calc R . . . .
C44M C 0.92228(17) 0.3910(5) 0.5851(2) 0.0524(18) Uani 1 1 d . . . . .
H44M H 0.9465 0.3929 0.5777 0.063 Uiso 1 1 calc R . . . .
C45M C 0.89934(18) 0.3204(5) 0.5609(2) 0.0541(18) Uani 1 1 d . . . . .
H45M H 0.9077 0.2721 0.5368 0.065 Uiso 1 1 calc R . . . .
C46M C 0.86356(16) 0.3187(4) 0.5714(2) 0.0417(16) Uani 1 1 d . . . . .
H46M H 0.8482 0.2690 0.5537 0.050 Uiso 1 1 calc R . . . .
B1M B 0.80729(17) 0.3810(5) 0.6187(2) 0.0349(17) Uani 1 1 d . . . . .
C11N C 0.72301(14) 0.5275(4) 0.86663(19) 0.0297(14) Uani 1 1 d . . . . .
C12N C 0.74950(14) 0.5041(4) 0.83530(19) 0.0316(14) Uani 1 1 d . . . . .
H12N H 0.7648 0.5651 0.8271 0.038 Uiso 1 1 calc R . . . .
C13N C 0.75447(14) 0.3959(4) 0.8155(2) 0.0369(15) Uani 1 1 d . . . . .
H13N H 0.7730 0.3842 0.7945 0.044 Uiso 1 1 calc R . . . .
C14N C 0.73255(17) 0.3056(4) 0.8264(2) 0.0465(18) Uani 1 1 d . . . . .
H14N H 0.7355 0.2318 0.8125 0.056 Uiso 1 1 calc R . . . .
C15N C 0.70670(17) 0.3234(4) 0.8573(2) 0.0452(17) Uani 1 1 d . . . . .
H15N H 0.6916 0.2614 0.8650 0.054 Uiso 1 1 calc R . . . .
C16N C 0.70209(14) 0.4322(4) 0.8778(2) 0.0354(15) Uani 1 1 d . . . . .
H16N H 0.6843 0.4416 0.8999 0.043 Uiso 1 1 calc R . . . .
C21N C 0.67791(13) 0.6734(4) 0.90766(19) 0.0260(13) Uani 1 1 d . . . . .
C22N C 0.65314(14) 0.7368(4) 0.88002(19) 0.0311(14) Uani 1 1 d . . . . .
H22N H 0.6604 0.7703 0.8516 0.037 Uiso 1 1 calc R . . . .
C23N C 0.61835(14) 0.7522(4) 0.8929(2) 0.0418(17) Uani 1 1 d . . . . .
H23N H 0.6025 0.7948 0.8730 0.050 Uiso 1 1 calc R . . . .
C24N C 0.60662(15) 0.7065(5) 0.9339(2) 0.0416(16) Uani 1 1 d . . . . .
H24N H 0.5831 0.7182 0.9429 0.050 Uiso 1 1 calc R . . . .
C25N C 0.62983(16) 0.6438(5) 0.9612(2) 0.0421(16) Uani 1 1 d . . . . .
H25N H 0.6223 0.6115 0.9897 0.050 Uiso 1 1 calc R . . . .
C26N C 0.66440(15) 0.6264(4) 0.9480(2) 0.0379(15) Uani 1 1 d . . . . .
H26N H 0.6795 0.5802 0.9676 0.045 Uiso 1 1 calc R . . . .
C31N C 0.74583(13) 0.6524(4) 0.93928(19) 0.0287(14) Uani 1 1 d . . . . .
C32N C 0.73950(15) 0.7160(4) 0.9796(2) 0.0356(15) Uani 1 1 d . . . . .
H32N H 0.7186 0.7610 0.9802 0.043 Uiso 1 1 calc R . . . .
C33N C 0.76225(15) 0.7167(4) 1.0190(2) 0.0418(16) Uani 1 1 d . . . . .
H33N H 0.7567 0.7615 1.0456 0.050 Uiso 1 1 calc R . . . .
C34N C 0.79283(15) 0.6526(5) 1.0193(2) 0.0471(17) Uani 1 1 d . . . . .
H34N H 0.8083 0.6518 1.0462 0.056 Uiso 1 1 calc R . . . .
C35N C 0.80075(16) 0.5900(4) 0.9802(2) 0.0433(17) Uani 1 1 d . . . . .
H35N H 0.8221 0.5472 0.9796 0.052 Uiso 1 1 calc R . . . .
C36N C 0.77729(14) 0.5897(4) 0.9416(2) 0.0338(15) Uani 1 1 d . . . . .
H36N H 0.7830 0.5442 0.9153 0.041 Uiso 1 1 calc R . . . .
C41N C 0.72853(12) 0.7620(4) 0.8585(2) 0.0239(13) Uani 1 1 d . . . . .
C42N C 0.73848(13) 0.8696(4) 0.87889(19) 0.0298(14) Uani 1 1 d . . . . .
H42N H 0.7439 0.8737 0.9116 0.036 Uiso 1 1 calc R . . . .
C43N C 0.74051(14) 0.9698(4) 0.8516(2) 0.0404(17) Uani 1 1 d . . . . .
H43N H 0.7473 1.0409 0.8660 0.049 Uiso 1 1 calc R . . . .
C44N C 0.73287(14) 0.9665(4) 0.8045(2) 0.0383(16) Uani 1 1 d . . . . .
H44N H 0.7339 1.0354 0.7864 0.046 Uiso 1 1 calc R . . . .
C45N C 0.72360(13) 0.8626(4) 0.7829(2) 0.0334(14) Uani 1 1 d . . . . .
H45N H 0.7187 0.8593 0.7501 0.040 Uiso 1 1 calc R . . . .
C46N C 0.72166(13) 0.7629(4) 0.8106(2) 0.0280(14) Uani 1 1 d . . . . .
H46N H 0.7153 0.6921 0.7956 0.034 Uiso 1 1 calc R . . . .
B1N B 0.71883(15) 0.6534(4) 0.8934(2) 0.0243(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A H 1.50(4) . ?
Ru1A P1A 2.3683(12) . ?
Ru1A P1B 2.3697(11) . ?
Ru1A N2E 2.123(5) . ?
Ru1A C1F 1.812(6) . ?
Ru1A C7E 2.121(6) . ?
P1A C11A 1.829(5) . ?
P1A C21A 1.835(6) . ?
P1A C31A 1.816(5) . ?
P1B C11B 1.853(5) . ?
P1B C21B 1.833(5) . ?
P1B C31B 1.815(5) . ?
O1F C1F 1.171(5) . ?
N1E N2E 1.377(5) . ?
N1E C5E 1.353(7) . ?
N1E C6E 1.444(6) . ?
N2E C3E 1.333(7) . ?
N3E C6E 1.439(6) . ?
N3E C7E 1.384(6) . ?
N3E C8E 1.376(7) . ?
N4E C7E 1.377(6) . ?
N4E C9E 1.409(7) . ?
N4E C10E 1.453(6) . ?
N5E N6E 1.365(6) . ?
N5E C10E 1.454(6) . ?
N5E C13E 1.360(7) . ?
N6E C11E 1.345(7) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.387(7) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.340(8) . ?
C5E H5E 0.9500 . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C8E H8E 0.9500 . ?
C8E C9E 1.298(7) . ?
C9E H9E 0.9500 . ?
C10E H10E 0.9900 . ?
C10E H10F 0.9900 . ?
C11A C12A 1.405(7) . ?
C11A C16A 1.383(7) . ?
C11B C12B 1.394(6) . ?
C11B C16B 1.363(7) . ?
C11E H11E 0.9500 . ?
C11E C12E 1.388(8) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(7) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.368(7) . ?
C12E H12E 0.9500 . ?
C12E C13E 1.356(8) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.378(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.363(8) . ?
C13E H13E 0.9500 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.367(8) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.379(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.382(7) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.364(8) . ?
C16A H16A 0.9500 . ?
C16B H16B 0.9500 . ?
C21A C22A 1.371(7) . ?
C21A C26A 1.397(7) . ?
C21B C22B 1.392(7) . ?
C21B C26B 1.406(7) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.376(8) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.376(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.376(8) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.383(7) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.377(8) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.391(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.390(7) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.367(7) . ?
C26A H26A 0.9500 . ?
C26B H26B 0.9500 . ?
C31A C32A 1.404(6) . ?
C31A C36A 1.401(7) . ?
C31B C32B 1.387(7) . ?
C31B C36B 1.402(7) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.400(8) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.395(7) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.381(8) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.385(8) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.389(8) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.364(8) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.376(7) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.409(7) . ?
C36A H36A 0.9500 . ?
C36B H36B 0.9500 . ?
Ru1B HA 1.71(4) . ?
Ru1B P1C 2.3784(11) . ?
Ru1B P1D 2.3758(11) . ?
Ru1B N2G 2.164(4) . ?
Ru1B C1H 1.813(6) . ?
Ru1B C7G 2.114(5) . ?
P1C C11C 1.826(5) . ?
P1C C21C 1.838(5) . ?
P1C C31C 1.843(5) . ?
P1D C11D 1.827(5) . ?
P1D C21D 1.840(5) . ?
P1D C31D 1.825(5) . ?
O1H C1H 1.170(5) . ?
N1G N2G 1.364(5) . ?
N1G C5G 1.344(6) . ?
N1G C6G 1.453(6) . ?
N2G C3G 1.344(6) . ?
N3G C6G 1.433(6) . ?
N3G C7G 1.385(6) . ?
N3G C9G 1.374(6) . ?
N4G C7G 1.378(6) . ?
N4G C8G 1.386(6) . ?
N4G C10G 1.445(6) . ?
N5G N6G 1.341(9) . ?
N5G C10G 1.558(8) . ?
N5G C13G 1.338(13) . ?
N5G' N6G' 1.305(17) . ?
N5G' C10G 1.408(14) . ?
N5G' C13' 1.380(16) . ?
N6G C11G 1.374(10) . ?
N6G' C11' 1.347(18) . ?
C3G H3G 0.9500 . ?
C3G C4G 1.375(7) . ?
C4G H4G 0.9500 . ?
C4G C5G 1.385(8) . ?
C5G H5G 0.9500 . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C8G H8G 0.9500 . ?
C8G C9G 1.341(7) . ?
C9G H9G 0.9500 . ?
C10G H10A 0.9900 . ?
C10G H10B 0.9900 . ?
C10G H10C 0.9900 . ?
C10G H10D 0.9900 . ?
C11' H11' 0.9500 . ?
C11' C12' 1.482(17) . ?
C11C C12C 1.393(7) . ?
C11C C16C 1.393(6) . ?
C11D C12D 1.380(6) . ?
C11D C16D 1.391(7) . ?
C11G H11G 0.9500 . ?
C11G C12G 1.441(11) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.269(17) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.382(7) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.385(7) . ?
C12G H12G 0.9500 . ?
C12G C13G 1.280(13) . ?
C13' H13' 0.9500 . ?
C13C H13C 0.9500 . ?
C13C C14C 1.390(7) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.378(7) . ?
C13G H13G 0.9500 . ?
C14C H14C 0.9500 . ?
C14C C15C 1.389(7) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.388(7) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.378(7) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.374(7) . ?
C16C H16C 0.9500 . ?
C16D H16D 0.9500 . ?
C21C C22C 1.385(6) . ?
C21C C26C 1.391(6) . ?
C21D C22D 1.391(6) . ?
C21D C26D 1.389(7) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.397(7) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.386(7) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.368(7) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.388(7) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.378(7) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.384(7) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.394(7) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.368(7) . ?
C26C H26C 0.9500 . ?
C26D H26D 0.9500 . ?
C31C C32C 1.392(6) . ?
C31C C36C 1.383(7) . ?
C31D C32D 1.403(7) . ?
C31D C36D 1.387(6) . ?
C32C H32C 0.9500 . ?
C32C C33C 1.380(7) . ?
C32D H32D 0.9500 . ?
C32D C33D 1.371(6) . ?
C33C H33C 0.9500 . ?
C33C C34C 1.384(7) . ?
C33D H33D 0.9500 . ?
C33D C34D 1.394(7) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.380(7) . ?
C34D H34D 0.9500 . ?
C34D C35D 1.367(7) . ?
C35C H35C 0.9500 . ?
C35C C36C 1.383(7) . ?
C35D H35D 0.9500 . ?
C35D C36D 1.422(7) . ?
C36C H36C 0.9500 . ?
C36D H36D 0.9500 . ?
C11M C12M 1.391(8) . ?
C11M C16M 1.402(7) . ?
C11M B1M 1.641(9) . ?
C12M H12M 0.9500 . ?
C12M C13M 1.399(8) . ?
C13M H13M 0.9500 . ?
C13M C14M 1.370(8) . ?
C14M H14M 0.9500 . ?
C14M C15M 1.373(8) . ?
C15M H15M 0.9500 . ?
C15M C16M 1.404(8) . ?
C16M H16M 0.9500 . ?
C21M C22M 1.413(7) . ?
C21M C26M 1.378(7) . ?
C21M B1M 1.627(8) . ?
C22M H22M 0.9500 . ?
C22M C23M 1.376(8) . ?
C23M H23M 0.9500 . ?
C23M C24M 1.384(8) . ?
C24M H24M 0.9500 . ?
C24M C25M 1.361(8) . ?
C25M H25M 0.9500 . ?
C25M C26M 1.399(8) . ?
C26M H26M 0.9500 . ?
C31M C32M 1.408(7) . ?
C31M C36M 1.386(7) . ?
C31M B1M 1.674(7) . ?
C32M H32M 0.9500 . ?
C32M C33M 1.388(7) . ?
C33M H33M 0.9500 . ?
C33M C34M 1.375(7) . ?
C34M H34M 0.9500 . ?
C34M C35M 1.384(7) . ?
C35M H35M 0.9500 . ?
C35M C36M 1.375(7) . ?
C36M H36M 0.9500 . ?
C41M C42M 1.398(8) . ?
C41M C46M 1.389(7) . ?
C41M B1M 1.654(8) . ?
C42M H42M 0.9500 . ?
C42M C43M 1.401(8) . ?
C43M H43M 0.9500 . ?
C43M C44M 1.378(8) . ?
C44M H44M 0.9500 . ?
C44M C45M 1.364(8) . ?
C45M H45M 0.9500 . ?
C45M C46M 1.402(8) . ?
C46M H46M 0.9500 . ?
C11N C12N 1.398(7) . ?
C11N C16N 1.403(6) . ?
C11N B1N 1.655(7) . ?
C12N H12N 0.9500 . ?
C12N C13N 1.389(6) . ?
C13N H13N 0.9500 . ?
C13N C14N 1.379(7) . ?
C14N H14N 0.9500 . ?
C14N C15N 1.360(7) . ?
C15N H15N 0.9500 . ?
C15N C16N 1.401(7) . ?
C16N H16N 0.9500 . ?
C21N C22N 1.411(7) . ?
C21N C26N 1.390(7) . ?
C21N B1N 1.637(7) . ?
C22N H22N 0.9500 . ?
C22N C23N 1.396(7) . ?
C23N H23N 0.9500 . ?
C23N C24N 1.374(7) . ?
C24N H24N 0.9500 . ?
C24N C25N 1.365(7) . ?
C25N H25N 0.9500 . ?
C25N C26N 1.393(7) . ?
C26N H26N 0.9500 . ?
C31N C32N 1.395(7) . ?
C31N C36N 1.397(7) . ?
C31N B1N 1.634(8) . ?
C32N H32N 0.9500 . ?
C32N C33N 1.393(7) . ?
C33N H33N 0.9500 . ?
C33N C34N 1.378(7) . ?
C34N H34N 0.9500 . ?
C34N C35N 1.373(7) . ?
C35N H35N 0.9500 . ?
C35N C36N 1.393(7) . ?
C36N H36N 0.9500 . ?
C41N C42N 1.419(6) . ?
C41N C46N 1.385(7) . ?
C41N B1N 1.654(7) . ?
C42N H42N 0.9500 . ?
C42N C43N 1.401(7) . ?
C43N H43N 0.9500 . ?
C43N C44N 1.367(7) . ?
C44N H44N 0.9500 . ?
C44N C45N 1.390(7) . ?
C45N H45N 0.9500 . ?
C45N C46N 1.402(6) . ?
C46N H46N 0.9500 . ?

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
_geom_angle_publ_flag
P1A Ru1A H 80.9(12) . . ?
P1A Ru1A P1B 168.78(5) . . ?
P1B Ru1A H 88.0(12) . . ?
N2E Ru1A H 87.7(13) . . ?
N2E Ru1A P1A 92.80(10) . . ?
N2E Ru1A P1B 88.27(10) . . ?
C1F Ru1A H 86.9(13) . . ?
C1F Ru1A P1A 89.31(13) . . ?
C1F Ru1A P1B 88.54(13) . . ?
C1F Ru1A N2E 173.8(2) . . ?
C1F Ru1A C7E 99.0(2) . . ?
C7E Ru1A H 173.7(13) . . ?
C7E Ru1A P1A 96.89(12) . . ?
C7E Ru1A P1B 94.32(12) . . ?
C7E Ru1A N2E 86.5(2) . . ?
C11A P1A Ru1A 112.31(15) . . ?
C11A P1A C21A 102.1(2) . . ?
C21A P1A Ru1A 118.11(16) . . ?
C31A P1A Ru1A 115.79(16) . . ?
C31A P1A C11A 102.7(2) . . ?
C31A P1A C21A 103.8(2) . . ?
C11B P1B Ru1A 116.32(16) . . ?
C21B P1B Ru1A 116.01(15) . . ?
C21B P1B C11B 101.7(2) . . ?
C31B P1B Ru1A 115.03(15) . . ?
C31B P1B C11B 102.7(2) . . ?
C31B P1B C21B 103.0(2) . . ?
N2E N1E C6E 119.7(4) . . ?
C5E N1E N2E 112.2(5) . . ?
C5E N1E C6E 127.2(5) . . ?
N1E N2E Ru1A 125.2(4) . . ?
C3E N2E Ru1A 130.4(4) . . ?
C3E N2E N1E 103.6(5) . . ?
C7E N3E C6E 123.4(5) . . ?
C8E N3E C6E 123.3(5) . . ?
C8E N3E C7E 112.8(5) . . ?
C7E N4E C9E 112.2(5) . . ?
C7E N4E C10E 126.3(5) . . ?
C9E N4E C10E 121.3(5) . . ?
N6E N5E C10E 119.3(5) . . ?
C13E N5E N6E 112.1(5) . . ?
C13E N5E C10E 128.5(5) . . ?
C11E N6E N5E 102.7(5) . . ?
O1F C1F Ru1A 176.5(5) . . ?
N2E C3E H3E 124.6 . . ?
N2E C3E C4E 110.7(6) . . ?
C4E C3E H3E 124.6 . . ?
C3E C4E H4E 126.2 . . ?
C5E C4E C3E 107.7(6) . . ?
C5E C4E H4E 126.2 . . ?
N1E C5E H5E 127.1 . . ?
C4E C5E N1E 105.8(6) . . ?
C4E C5E H5E 127.1 . . ?
N1E C6E H6EA 109.2 . . ?
N1E C6E H6EB 109.2 . . ?
N3E C6E N1E 112.3(4) . . ?
N3E C6E H6EA 109.2 . . ?
N3E C6E H6EB 109.2 . . ?
H6EA C6E H6EB 107.9 . . ?
N3E C7E Ru1A 122.8(4) . . ?
N4E C7E Ru1A 136.5(4) . . ?
N4E C7E N3E 100.5(5) . . ?
N3E C8E H8E 126.0 . . ?
C9E C8E N3E 107.9(6) . . ?
C9E C8E H8E 126.0 . . ?
N4E C9E H9E 126.7 . . ?
C8E C9E N4E 106.6(6) . . ?
C8E C9E H9E 126.7 . . ?
N4E C10E N5E 110.8(4) . . ?
N4E C10E H10E 109.5 . . ?
N4E C10E H10F 109.5 . . ?
N5E C10E H10E 109.5 . . ?
N5E C10E H10F 109.5 . . ?
H10E C10E H10F 108.1 . . ?
C12A C11A P1A 118.0(4) . . ?
C16A C11A P1A 123.3(4) . . ?
C16A C11A C12A 118.6(5) . . ?
C12B C11B P1B 120.9(4) . . ?
C16B C11B P1B 122.0(4) . . ?
C16B C11B C12B 117.1(5) . . ?
N6E C11E H11E 123.4 . . ?
N6E C11E C12E 113.1(6) . . ?
C12E C11E H11E 123.4 . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A C11A 120.9(5) . . ?
C13A C12A H12A 119.6 . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B C11B 120.7(5) . . ?
C13B C12B H12B 119.7 . . ?
C11E C12E H12E 127.7 . . ?
C13E C12E C11E 104.6(6) . . ?
C13E C12E H12E 127.7 . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A C12A 119.1(6) . . ?
C14A C13A H13A 120.5 . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B C12B 121.5(5) . . ?
C14B C13B H13B 119.2 . . ?
N5E C13E H13E 126.3 . . ?
C12E C13E N5E 107.5(6) . . ?
C12E C13E H13E 126.3 . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.5(5) . . ?
C15A C14A H14A 119.8 . . ?
C13B C14B H14B 121.0 . . ?
C13B C14B C15B 118.0(6) . . ?
C15B C14B H14B 121.0 . . ?
C14A C15A H15A 119.5 . . ?
C14A C15A C16A 121.0(6) . . ?
C16A C15A H15A 119.5 . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B C14B 120.5(6) . . ?
C16B C15B H15B 119.7 . . ?
C11A C16A H16A 120.0 . . ?
C15A C16A C11A 120.0(5) . . ?
C15A C16A H16A 120.0 . . ?
C11B C16B C15B 122.2(6) . . ?
C11B C16B H16B 118.9 . . ?
C15B C16B H16B 118.9 . . ?
C22A C21A P1A 122.5(4) . . ?
C22A C21A C26A 117.3(5) . . ?
C26A C21A P1A 120.2(4) . . ?
C22B C21B P1B 123.0(4) . . ?
C22B C21B C26B 117.7(5) . . ?
C26B C21B P1B 119.4(4) . . ?
C21A C22A H22A 119.0 . . ?
C21A C22A C23A 122.1(6) . . ?
C23A C22A H22A 119.0 . . ?
C21B C22B H22B 119.7 . . ?
C23B C22B C21B 120.6(5) . . ?
C23B C22B H22B 119.7 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.3(6) . . ?
C24A C23A H23A 119.9 . . ?
C22B C23B H23B 119.1 . . ?
C22B C23B C24B 121.8(6) . . ?
C24B C23B H23B 119.1 . . ?
C23A C24A H24A 120.3 . . ?
C23A C24A C25A 119.3(6) . . ?
C25A C24A H24A 120.3 . . ?
C23B C24B H24B 121.2 . . ?
C23B C24B C25B 117.6(6) . . ?
C25B C24B H24B 121.2 . . ?
C24A C25A H25A 120.1 . . ?
C24A C25A C26A 119.9(6) . . ?
C26A C25A H25A 120.1 . . ?
C24B C25B H25B 119.3 . . ?
C26B C25B C24B 121.4(6) . . ?
C26B C25B H25B 119.3 . . ?
C21A C26A H26A 119.4 . . ?
C25A C26A C21A 121.2(5) . . ?
C25A C26A H26A 119.4 . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B C21B 120.8(5) . . ?
C25B C26B H26B 119.6 . . ?
C32A C31A P1A 124.2(5) . . ?
C36A C31A P1A 117.5(4) . . ?
C36A C31A C32A 118.3(5) . . ?
C32B C31B P1B 119.3(4) . . ?
C32B C31B C36B 117.4(5) . . ?
C36B C31B P1B 123.3(4) . . ?
C31A C32A H32A 120.6 . . ?
C33A C32A C31A 118.8(6) . . ?
C33A C32A H32A 120.6 . . ?
C31B C32B H32B 119.1 . . ?
C31B C32B C33B 121.9(5) . . ?
C33B C32B H32B 119.1 . . ?
C32A C33A H33A 119.3 . . ?
C34A C33A C32A 121.4(6) . . ?
C34A C33A H33A 119.3 . . ?
C32B C33B H33B 119.9 . . ?
C34B C33B C32B 120.2(6) . . ?
C34B C33B H33B 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(6) . . ?
C35A C34A H34A 119.9 . . ?
C33B C34B H34B 120.5 . . ?
C35B C34B C33B 119.1(6) . . ?
C35B C34B H34B 120.5 . . ?
C34A C35A H35A 120.7 . . ?
C36A C35A C34A 118.7(6) . . ?
C36A C35A H35A 120.7 . . ?
C34B C35B H35B 119.4 . . ?
C34B C35B C36B 121.3(6) . . ?
C36B C35B H35B 119.4 . . ?
C31A C36A H36A 118.7 . . ?
C35A C36A C31A 122.6(5) . . ?
C35A C36A H36A 118.7 . . ?
C31B C36B C35B 120.3(5) . . ?
C31B C36B H36B 119.9 . . ?
C35B C36B H36B 119.9 . . ?
P1C Ru1B HA 91.1(11) . . ?
P1D Ru1B HA 78.6(11) . . ?
P1D Ru1B P1C 169.30(5) . . ?
N2G Ru1B HA 88.9(12) . . ?
N2G Ru1B P1C 88.00(10) . . ?
N2G Ru1B P1D 94.75(10) . . ?
C1H Ru1B HA 87.0(12) . . ?
C1H Ru1B P1C 89.61(13) . . ?
C1H Ru1B P1D 86.87(13) . . ?
C1H Ru1B N2G 175.2(2) . . ?
C1H Ru1B C7G 99.2(2) . . ?
C7G Ru1B HA 170.8(12) . . ?
C7G Ru1B P1C 95.63(11) . . ?
C7G Ru1B P1D 94.91(11) . . ?
C7G Ru1B N2G 85.18(19) . . ?
C11C P1C Ru1B 114.18(15) . . ?
C11C P1C C21C 103.1(2) . . ?
C11C P1C C31C 103.2(2) . . ?
C21C P1C Ru1B 117.23(14) . . ?
C21C P1C C31C 100.4(2) . . ?
C31C P1C Ru1B 116.64(15) . . ?
C11D P1D Ru1B 114.46(15) . . ?
C11D P1D C21D 103.9(2) . . ?
C21D P1D Ru1B 119.47(16) . . ?
C31D P1D Ru1B 113.35(15) . . ?
C31D P1D C11D 102.7(2) . . ?
C31D P1D C21D 100.8(2) . . ?
N2G N1G C6G 119.9(4) . . ?
C5G N1G N2G 112.2(4) . . ?
C5G N1G C6G 126.7(4) . . ?
N1G N2G Ru1B 124.6(3) . . ?
C3G N2G Ru1B 131.0(4) . . ?
C3G N2G N1G 103.8(4) . . ?
C7G N3G C6G 123.7(5) . . ?
C9G N3G C6G 122.9(4) . . ?
C9G N3G C7G 113.1(5) . . ?
C7G N4G C8G 113.5(5) . . ?
C7G N4G C10G 124.5(4) . . ?
C8G N4G C10G 122.0(5) . . ?
N6G N5G C10G 123.8(7) . . ?
C13G N5G N6G 112.6(8) . . ?
C13G N5G C10G 123.6(7) . . ?
N6G' N5G' C10G 116.9(13) . . ?
N6G' N5G' C13' 108.5(14) . . ?
C13' N5G' C10G 134.6(12) . . ?
N5G N6G C11G 104.3(8) . . ?
N5G' N6G' C11' 107.9(15) . . ?
O1H C1H Ru1B 176.5(5) . . ?
N2G C3G H3G 123.9 . . ?
N2G C3G C4G 112.1(5) . . ?
C4G C3G H3G 123.9 . . ?
C3G C4G H4G 127.4 . . ?
C3G C4G C5G 105.3(5) . . ?
C5G C4G H4G 127.4 . . ?
N1G C5G C4G 106.6(5) . . ?
N1G C5G H5G 126.7 . . ?
C4G C5G H5G 126.7 . . ?
N1G C6G H6GA 109.1 . . ?
N1G C6G H6GB 109.1 . . ?
N3G C6G N1G 112.3(4) . . ?
N3G C6G H6GA 109.1 . . ?
N3G C6G H6GB 109.1 . . ?
H6GA C6G H6GB 107.9 . . ?
N3G C7G Ru1B 123.2(4) . . ?
N4G C7G Ru1B 136.3(4) . . ?
N4G C7G N3G 100.5(4) . . ?
N4G C8G H8G 127.1 . . ?
C9G C8G N4G 105.9(5) . . ?
C9G C8G H8G 127.1 . . ?
N3G C9G H9G 126.5 . . ?
C8G C9G N3G 107.0(5) . . ?
C8G C9G H9G 126.5 . . ?
N4G C10G N5G 111.3(4) . . ?
N4G C10G H10A 109.4 . . ?
N4G C10G H10B 109.4 . . ?
N4G C10G H10C 110.0 . . ?
N4G C10G H10D 110.0 . . ?
N5G C10G H10A 109.4 . . ?
N5G C10G H10B 109.4 . . ?
N5G' C10G N4G 108.3(7) . . ?
N5G' C10G H10C 110.0 . . ?
N5G' C10G H10D 110.0 . . ?
H10A C10G H10B 108.0 . . ?
H10C C10G H10D 108.4 . . ?
N6G' C11' H11' 126.3 . . ?
N6G' C11' C12' 107.4(14) . . ?
C12' C11' H11' 126.3 . . ?
C12C C11C P1C 118.5(4) . . ?
C16C C11C P1C 121.8(4) . . ?
C16C C11C C12C 119.8(5) . . ?
C12D C11D P1D 123.9(4) . . ?
C12D C11D C16D 118.6(5) . . ?
C16D C11D P1D 117.4(4) . . ?
N6G C11G H11G 126.5 . . ?
N6G C11G C12G 107.0(8) . . ?
C12G C11G H11G 126.5 . . ?
C11' C12' H12' 128.4 . . ?
C13' C12' C11' 103.2(14) . . ?
C13' C12' H12' 128.4 . . ?
C11C C12C H12C 120.1 . . ?
C13C C12C C11C 119.7(5) . . ?
C13C C12C H12C 120.1 . . ?
C11D C12D H12D 119.9 . . ?
C11D C12D C13D 120.2(5) . . ?
C13D C12D H12D 119.9 . . ?
C11G C12G H12G 126.3 . . ?
C13G C12G C11G 107.4(11) . . ?
C13G C12G H12G 126.3 . . ?
N5G' C13' H13' 123.7 . . ?
C12' C13' N5G' 112.5(15) . . ?
C12' C13' H13' 123.7 . . ?
C12C C13C H13C 119.8 . . ?
C12C C13C C14C 120.5(6) . . ?
C14C C13C H13C 119.8 . . ?
C12D C13D H13D 119.7 . . ?
C14D C13D C12D 120.6(5) . . ?
C14D C13D H13D 119.7 . . ?
N5G C13G H13G 125.6 . . ?
C12G C13G N5G 108.7(12) . . ?
C12G C13G H13G 125.6 . . ?
C13C C14C H14C 120.2 . . ?
C15C C14C C13C 119.6(5) . . ?
C15C C14C H14C 120.2 . . ?
C13D C14D H14D 120.1 . . ?
C13D C14D C15D 119.7(5) . . ?
C15D C14D H14D 120.1 . . ?
C14C C15C H15C 119.8 . . ?
C16C C15C C14C 120.3(5) . . ?
C16C C15C H15C 119.8 . . ?
C14D C15D H15D 120.4 . . ?
C16D C15D C14D 119.2(5) . . ?
C16D C15D H15D 120.4 . . ?
C11C C16C H16C 119.9 . . ?
C15C C16C C11C 120.1(5) . . ?
C15C C16C H16C 119.9 . . ?
C11D C16D H16D 119.2 . . ?
C15D C16D C11D 121.6(5) . . ?
C15D C16D H16D 119.2 . . ?
C22C C21C P1C 122.0(4) . . ?
C22C C21C C26C 118.7(5) . . ?
C26C C21C P1C 119.2(4) . . ?
C22D C21D P1D 121.1(4) . . ?
C26D C21D P1D 121.1(4) . . ?
C26D C21D C22D 117.8(5) . . ?
C21C C22C H22C 120.1 . . ?
C21C C22C C23C 119.8(5) . . ?
C23C C22C H22C 120.1 . . ?
C21D C22D H22D 119.1 . . ?
C23D C22D C21D 121.8(5) . . ?
C23D C22D H22D 119.1 . . ?
C22C C23C H23C 119.3 . . ?
C24C C23C C22C 121.4(5) . . ?
C24C C23C H23C 119.3 . . ?
C22D C23D H23D 120.5 . . ?
C22D C23D C24D 119.1(5) . . ?
C24D C23D H23D 120.5 . . ?
C23C C24C H24C 120.4 . . ?
C23C C24C C25C 119.1(5) . . ?
C25C C24C H24C 120.4 . . ?
C23D C24D H24D 120.3 . . ?
C25D C24D C23D 119.5(5) . . ?
C25D C24D H24D 120.3 . . ?
C24C C25C H25C 119.9 . . ?
C24C C25C C26C 120.3(5) . . ?
C26C C25C H25C 119.9 . . ?
C24D C25D H25D 119.6 . . ?
C26D C25D C24D 120.9(5) . . ?
C26D C25D H25D 119.6 . . ?
C21C C26C C25C 120.7(5) . . ?
C21C C26C H26C 119.7 . . ?
C25C C26C H26C 119.7 . . ?
C21D C26D H26D 119.5 . . ?
C25D C26D C21D 121.0(5) . . ?
C25D C26D H26D 119.5 . . ?
C32C C31C P1C 122.1(4) . . ?
C36C C31C P1C 120.0(4) . . ?
C36C C31C C32C 117.7(5) . . ?
C32D C31D P1D 118.9(4) . . ?
C36D C31D P1D 121.7(4) . . ?
C36D C31D C32D 119.2(4) . . ?
C31C C32C H32C 119.3 . . ?
C33C C32C C31C 121.4(5) . . ?
C33C C32C H32C 119.3 . . ?
C31D C32D H32D 119.6 . . ?
C33D C32D C31D 120.7(5) . . ?
C33D C32D H32D 119.6 . . ?
C32C C33C H33C 120.1 . . ?
C32C C33C C34C 119.7(5) . . ?
C34C C33C H33C 120.1 . . ?
C32D C33D H33D 119.8 . . ?
C32D C33D C34D 120.4(5) . . ?
C34D C33D H33D 119.8 . . ?
C33C C34C H34C 120.2 . . ?
C35C C34C C33C 119.7(5) . . ?
C35C C34C H34C 120.2 . . ?
C33D C34D H34D 120.0 . . ?
C35D C34D C33D 119.9(5) . . ?
C35D C34D H34D 120.0 . . ?
C34C C35C H35C 120.1 . . ?
C34C C35C C36C 119.9(6) . . ?
C36C C35C H35C 120.1 . . ?
C34D C35D H35D 119.8 . . ?
C34D C35D C36D 120.3(5) . . ?
C36D C35D H35D 119.8 . . ?
C31C C36C C35C 121.5(5) . . ?
C31C C36C H36C 119.3 . . ?
C35C C36C H36C 119.3 . . ?
C31D C36D C35D 119.4(5) . . ?
C31D C36D H36D 120.3 . . ?
C35D C36D H36D 120.3 . . ?
C12M C11M C16M 114.3(6) . . ?
C12M C11M B1M 124.2(5) . . ?
C16M C11M B1M 121.3(5) . . ?
C11M C12M H12M 118.0 . . ?
C11M C12M C13M 124.0(6) . . ?
C13M C12M H12M 118.0 . . ?
C12M C13M H13M 120.3 . . ?
C14M C13M C12M 119.5(6) . . ?
C14M C13M H13M 120.3 . . ?
C13M C14M H14M 120.3 . . ?
C13M C14M C15M 119.4(7) . . ?
C15M C14M H14M 120.3 . . ?
C14M C15M H15M 119.9 . . ?
C14M C15M C16M 120.3(6) . . ?
C16M C15M H15M 119.9 . . ?
C11M C16M C15M 122.6(6) . . ?
C11M C16M H16M 118.7 . . ?
C15M C16M H16M 118.7 . . ?
C22M C21M B1M 122.3(5) . . ?
C26M C21M C22M 113.8(6) . . ?
C26M C21M B1M 123.2(5) . . ?
C21M C22M H22M 118.7 . . ?
C23M C22M C21M 122.5(6) . . ?
C23M C22M H22M 118.7 . . ?
C22M C23M H23M 119.5 . . ?
C22M C23M C24M 120.9(6) . . ?
C24M C23M H23M 119.5 . . ?
C23M C24M H24M 120.6 . . ?
C25M C24M C23M 118.8(6) . . ?
C25M C24M H24M 120.6 . . ?
C24M C25M H25M 120.4 . . ?
C24M C25M C26M 119.2(6) . . ?
C26M C25M H25M 120.4 . . ?
C21M C26M C25M 124.7(6) . . ?
C21M C26M H26M 117.7 . . ?
C25M C26M H26M 117.7 . . ?
C32M C31M B1M 122.3(5) . . ?
C36M C31M C32M 114.6(5) . . ?
C36M C31M B1M 123.1(5) . . ?
C31M C32M H32M 118.7 . . ?
C33M C32M C31M 122.6(5) . . ?
C33M C32M H32M 118.7 . . ?
C32M C33M H33M 119.9 . . ?
C34M C33M C32M 120.2(6) . . ?
C34M C33M H33M 119.9 . . ?
C33M C34M H34M 120.6 . . ?
C33M C34M C35M 118.8(5) . . ?
C35M C34M H34M 120.6 . . ?
C34M C35M H35M 120.0 . . ?
C36M C35M C34M 120.0(5) . . ?
C36M C35M H35M 120.0 . . ?
C31M C36M H36M 118.1 . . ?
C35M C36M C31M 123.8(6) . . ?
C35M C36M H36M 118.1 . . ?
C42M C41M B1M 123.6(5) . . ?
C46M C41M C42M 114.0(5) . . ?
C46M C41M B1M 122.4(5) . . ?
C41M C42M H42M 118.0 . . ?
C41M C42M C43M 124.0(6) . . ?
C43M C42M H42M 118.0 . . ?
C42M C43M H43M 120.5 . . ?
C44M C43M C42M 119.1(6) . . ?
C44M C43M H43M 120.5 . . ?
C43M C44M H44M 120.3 . . ?
C45M C44M C43M 119.4(6) . . ?
C45M C44M H44M 120.3 . . ?
C44M C45M H45M 119.8 . . ?
C44M C45M C46M 120.4(6) . . ?
C46M C45M H45M 119.8 . . ?
C41M C46M C45M 123.2(6) . . ?
C41M C46M H46M 118.4 . . ?
C45M C46M H46M 118.4 . . ?
C11M B1M C31M 111.9(4) . . ?
C11M B1M C41M 109.9(5) . . ?
C21M B1M C11M 112.2(5) . . ?
C21M B1M C31M 106.5(5) . . ?
C21M B1M C41M 108.2(5) . . ?
C41M B1M C31M 108.1(4) . . ?
C12N C11N C16N 114.8(4) . . ?
C12N C11N B1N 123.4(4) . . ?
C16N C11N B1N 121.4(5) . . ?
C11N C12N H12N 118.4 . . ?
C13N C12N C11N 123.2(5) . . ?
C13N C12N H12N 118.4 . . ?
C12N C13N H13N 120.0 . . ?
C14N C13N C12N 119.9(5) . . ?
C14N C13N H13N 120.0 . . ?
C13N C14N H14N 120.4 . . ?
C15N C14N C13N 119.2(5) . . ?
C15N C14N H14N 120.4 . . ?
C14N C15N H15N 119.6 . . ?
C14N C15N C16N 120.8(5) . . ?
C16N C15N H15N 119.6 . . ?
C11N C16N H16N 119.0 . . ?
C15N C16N C11N 122.0(5) . . ?
C15N C16N H16N 119.0 . . ?
C22N C21N B1N 123.6(5) . . ?
C26N C21N C22N 114.1(5) . . ?
C26N C21N B1N 122.3(5) . . ?
C21N C22N H22N 118.8 . . ?
C23N C22N C21N 122.4(5) . . ?
C23N C22N H22N 118.8 . . ?
C22N C23N H23N 119.5 . . ?
C24N C23N C22N 121.0(5) . . ?
C24N C23N H23N 119.5 . . ?
C23N C24N H24N 121.0 . . ?
C25N C24N C23N 118.0(5) . . ?
C25N C24N H24N 121.0 . . ?
C24N C25N H25N 119.5 . . ?
C24N C25N C26N 121.1(6) . . ?
C26N C25N H25N 119.5 . . ?
C21N C26N C25N 123.3(5) . . ?
C21N C26N H26N 118.4 . . ?
C25N C26N H26N 118.4 . . ?
C32N C31N C36N 114.1(5) . . ?
C32N C31N B1N 122.4(5) . . ?
C36N C31N B1N 123.5(5) . . ?
C31N C32N H32N 118.3 . . ?
C33N C32N C31N 123.4(5) . . ?
C33N C32N H32N 118.3 . . ?
C32N C33N H33N 120.0 . . ?
C34N C33N C32N 120.0(5) . . ?
C34N C33N H33N 120.0 . . ?
C33N C34N H34N 120.4 . . ?
C35N C34N C33N 119.2(6) . . ?
C35N C34N H34N 120.4 . . ?
C34N C35N H35N 120.2 . . ?
C34N C35N C36N 119.6(5) . . ?
C36N C35N H35N 120.2 . . ?
C31N C36N H36N 118.1 . . ?
C35N C36N C31N 123.8(5) . . ?
C35N C36N H36N 118.1 . . ?
C42N C41N B1N 118.7(5) . . ?
C46N C41N C42N 115.9(4) . . ?
C46N C41N B1N 124.3(4) . . ?
C41N C42N H42N 119.4 . . ?
C43N C42N C41N 121.1(5) . . ?
C43N C42N H42N 119.4 . . ?
C42N C43N H43N 119.6 . . ?
C44N C43N C42N 120.7(5) . . ?
C44N C43N H43N 119.6 . . ?
C43N C44N H44N 120.0 . . ?
C43N C44N C45N 120.1(5) . . ?
C45N C44N H44N 120.0 . . ?
C44N C45N H45N 120.7 . . ?
C44N C45N C46N 118.7(5) . . ?
C46N C45N H45N 120.7 . . ?
C41N C46N C45N 123.5(5) . . ?
C41N C46N H46N 118.3 . . ?
C45N C46N H46N 118.3 . . ?
C21N B1N C11N 110.3(4) . . ?
C21N B1N C41N 106.1(4) . . ?
C31N B1N C11N 107.3(4) . . ?
C31N B1N C21N 112.0(4) . . ?
C31N B1N C41N 110.0(4) . . ?
C41N B1N C11N 111.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A P1A C11A C12A 51.1(4) . . . . ?
Ru1A P1A C11A C16A -130.5(4) . . . . ?
Ru1A P1A C21A C22A -126.8(4) . . . . ?
Ru1A P1A C21A C26A 54.4(5) . . . . ?
Ru1A P1A C31A C32A -130.1(4) . . . . ?
Ru1A P1A C31A C36A 47.6(4) . . . . ?
Ru1A P1B C11B C12B 154.8(4) . . . . ?
Ru1A P1B C11B C16B -26.9(5) . . . . ?
Ru1A P1B C21B C22B 105.5(4) . . . . ?
Ru1A P1B C21B C26B -74.5(4) . . . . ?
Ru1A P1B C31B C32B -48.1(4) . . . . ?
Ru1A P1B C31B C36B 128.2(4) . . . . ?
Ru1A N2E C3E C4E 170.4(3) . . . . ?
P1A C11A C12A C13A 178.1(4) . . . . ?
P1A C11A C16A C15A -177.4(4) . . . . ?
P1A C21A C22A C23A 179.8(5) . . . . ?
P1A C21A C26A C25A 179.9(4) . . . . ?
P1A C31A C32A C33A 175.2(4) . . . . ?
P1A C31A C36A C35A -177.0(4) . . . . ?
P1B C11B C12B C13B 179.1(4) . . . . ?
P1B C11B C16B C15B -177.7(5) . . . . ?
P1B C21B C22B C23B -179.6(4) . . . . ?
P1B C21B C26B C25B 179.0(4) . . . . ?
P1B C31B C32B C33B 176.1(4) . . . . ?
P1B C31B C36B C35B -175.6(4) . . . . ?
N1E N2E C3E C4E 1.2(5) . . . . ?
N2E N1E C5E C4E 0.6(6) . . . . ?
N2E N1E C6E N3E -60.5(6) . . . . ?
N2E C3E C4E C5E -0.9(6) . . . . ?
N3E C8E C9E N4E 0.2(6) . . . . ?
N5E N6E C11E C12E 0.0(7) . . . . ?
N6E N5E C10E N4E -96.0(6) . . . . ?
N6E N5E C13E C12E 0.2(7) . . . . ?
N6E C11E C12E C13E 0.1(8) . . . . ?
C3E C4E C5E N1E 0.1(6) . . . . ?
C5E N1E N2E Ru1A -171.1(3) . . . . ?
C5E N1E N2E C3E -1.1(5) . . . . ?
C5E N1E C6E N3E 131.8(5) . . . . ?
C6E N1E N2E Ru1A 19.6(5) . . . . ?
C6E N1E N2E C3E -170.5(4) . . . . ?
C6E N1E C5E C4E 169.0(5) . . . . ?
C6E N3E C7E Ru1A -10.0(6) . . . . ?
C6E N3E C7E N4E 173.4(4) . . . . ?
C6E N3E C8E C9E -173.4(5) . . . . ?
C7E N3E C6E N1E 56.1(6) . . . . ?
C7E N3E C8E C9E -0.5(6) . . . . ?
C7E N4E C9E C8E 0.2(6) . . . . ?
C7E N4E C10E N5E 108.0(5) . . . . ?
C8E N3E C6E N1E -131.8(5) . . . . ?
C8E N3E C7E Ru1A 177.2(3) . . . . ?
C8E N3E C7E N4E 0.6(5) . . . . ?
C9E N4E C7E Ru1A -176.3(4) . . . . ?
C9E N4E C7E N3E -0.5(5) . . . . ?
C9E N4E C10E N5E -66.4(6) . . . . ?
C10E N4E C7E Ru1A 8.9(7) . . . . ?
C10E N4E C7E N3E -175.3(4) . . . . ?
C10E N4E C9E C8E 175.3(4) . . . . ?
C10E N5E N6E C11E 176.6(5) . . . . ?
C10E N5E C13E C12E -176.2(5) . . . . ?
C11A P1A C21A C22A -3.1(5) . . . . ?
C11A P1A C21A C26A 178.1(4) . . . . ?
C11A P1A C31A C32A 107.2(4) . . . . ?
C11A P1A C31A C36A -75.2(4) . . . . ?
C11A C12A C13A C14A 0.2(8) . . . . ?
C11B P1B C21B C22B -127.2(4) . . . . ?
C11B P1B C21B C26B 52.7(4) . . . . ?
C11B P1B C31B C32B -175.5(4) . . . . ?
C11B P1B C31B C36B 0.8(5) . . . . ?
C11B C12B C13B C14B -0.9(9) . . . . ?
C11E C12E C13E N5E -0.2(7) . . . . ?
C12A C11A C16A C15A 0.9(8) . . . . ?
C12A C13A C14A C15A -0.6(9) . . . . ?
C12B C11B C16B C15B 0.7(9) . . . . ?
C12B C13B C14B C15B -0.3(10) . . . . ?
C13A C14A C15A C16A 1.2(9) . . . . ?
C13B C14B C15B C16B 1.7(10) . . . . ?
C13E N5E N6E C11E -0.1(6) . . . . ?
C13E N5E C10E N4E 80.1(7) . . . . ?
C14A C15A C16A C11A -1.4(8) . . . . ?
C14B C15B C16B C11B -1.9(11) . . . . ?
C16A C11A C12A C13A -0.3(8) . . . . ?
C16B C11B C12B C13B 0.7(8) . . . . ?
C21A P1A C11A C12A -76.4(4) . . . . ?
C21A P1A C11A C16A 101.9(5) . . . . ?
C21A P1A C31A C32A 1.1(5) . . . . ?
C21A P1A C31A C36A 178.7(4) . . . . ?
C21A C22A C23A C24A 0.5(10) . . . . ?
C21B P1B C11B C12B 27.8(5) . . . . ?
C21B P1B C11B C16B -153.9(5) . . . . ?
C21B P1B C31B C32B 79.1(4) . . . . ?
C21B P1B C31B C36B -104.6(4) . . . . ?
C21B C22B C23B C24B -0.2(8) . . . . ?
C22A C21A C26A C25A 1.0(8) . . . . ?
C22A C23A C24A C25A 0.8(10) . . . . ?
C22B C21B C26B C25B -1.1(7) . . . . ?
C22B C23B C24B C25B 0.4(8) . . . . ?
C23A C24A C25A C26A -1.2(9) . . . . ?
C23B C24B C25B C26B -1.0(8) . . . . ?
C24A C25A C26A C21A 0.3(8) . . . . ?
C24B C25B C26B C21B 1.4(8) . . . . ?
C26A C21A C22A C23A -1.4(9) . . . . ?
C26B C21B C22B C23B 0.5(7) . . . . ?
C31A P1A C11A C12A 176.2(4) . . . . ?
C31A P1A C11A C16A -5.5(5) . . . . ?
C31A P1A C21A C22A 103.4(5) . . . . ?
C31A P1A C21A C26A -75.4(4) . . . . ?
C31A C32A C33A C34A 2.0(8) . . . . ?
C31B P1B C11B C12B -78.6(5) . . . . ?
C31B P1B C11B C16B 99.7(5) . . . . ?
C31B P1B C21B C22B -21.0(5) . . . . ?
C31B P1B C21B C26B 158.9(4) . . . . ?
C31B C32B C33B C34B 0.1(8) . . . . ?
C32A C31A C36A C35A 0.8(8) . . . . ?
C32A C33A C34A C35A 0.1(9) . . . . ?
C32B C31B C36B C35B 0.8(7) . . . . ?
C32B C33B C34B C35B 0.0(8) . . . . ?
C33A C34A C35A C36A -1.7(9) . . . . ?
C33B C34B C35B C36B 0.4(8) . . . . ?
C34A C35A C36A C31A 1.3(8) . . . . ?
C34B C35B C36B C31B -0.8(8) . . . . ?
C36A C31A C32A C33A -2.4(7) . . . . ?
C36B C31B C32B C33B -0.5(7) . . . . ?
Ru1B P1C C11C C12C -50.9(4) . . . . ?
Ru1B P1C C11C C16C 128.3(4) . . . . ?
Ru1B P1C C21C C22C 118.5(4) . . . . ?
Ru1B P1C C21C C26C -63.7(4) . . . . ?
Ru1B P1C C31C C32C 145.8(4) . . . . ?
Ru1B P1C C31C C36C -39.2(5) . . . . ?
Ru1B P1D C11D C12D -126.2(4) . . . . ?
Ru1B P1D C11D C16D 49.8(4) . . . . ?
Ru1B P1D C21D C22D -138.4(4) . . . . ?
Ru1B P1D C21D C26D 39.2(4) . . . . ?
Ru1B P1D C31D C32D 51.8(4) . . . . ?
Ru1B P1D C31D C36D -132.9(4) . . . . ?
Ru1B N2G C3G C4G 173.2(3) . . . . ?
P1C C11C C12C C13C 179.0(4) . . . . ?
P1C C11C C16C C15C -178.1(4) . . . . ?
P1C C21C C22C C23C 179.1(4) . . . . ?
P1C C21C C26C C25C -178.4(4) . . . . ?
P1C C31C C32C C33C 179.9(4) . . . . ?
P1C C31C C36C C35C -177.2(4) . . . . ?
P1D C11D C12D C13D 174.8(4) . . . . ?
P1D C11D C16D C15D -175.3(4) . . . . ?
P1D C21D C22D C23D 177.7(4) . . . . ?
P1D C21D C26D C25D -178.1(4) . . . . ?
P1D C31D C32D C33D 175.2(4) . . . . ?
P1D C31D C36D C35D -175.6(4) . . . . ?
N1G N2G C3G C4G 1.9(5) . . . . ?
N2G N1G C5G C4G 1.2(6) . . . . ?
N2G N1G C6G N3G -60.0(5) . . . . ?
N2G C3G C4G C5G -1.2(6) . . . . ?
N4G C8G C9G N3G 0.6(5) . . . . ?
N5G N6G C11G C12G -1.8(9) . . . . ?
N5G' N6G' C11' C12' -7(2) . . . . ?
N6G N5G C10G N4G -95.4(7) . . . . ?
N6G N5G C13G C12G 2.1(13) . . . . ?
N6G C11G C12G C13G 3.1(11) . . . . ?
N6G' N5G' C10G N4G -80.7(16) . . . . ?
N6G' N5G' C13' C12' 0(2) . . . . ?
N6G' C11' C12' C13' 7(2) . . . . ?
C3G C4G C5G N1G 0.0(6) . . . . ?
C5G N1G N2G Ru1B -174.0(3) . . . . ?
C5G N1G N2G C3G -1.9(5) . . . . ?
C5G N1G C6G N3G 133.3(5) . . . . ?
C6G N1G N2G Ru1B 17.5(5) . . . . ?
C6G N1G N2G C3G -170.4(4) . . . . ?
C6G N1G C5G C4G 168.8(5) . . . . ?
C6G N3G C7G Ru1B -4.6(5) . . . . ?
C6G N3G C7G N4G 174.6(4) . . . . ?
C6G N3G C9G C8G -174.7(4) . . . . ?
C7G N3G C6G N1G 53.7(6) . . . . ?
C7G N3G C9G C8G -1.2(5) . . . . ?
C7G N4G C8G C9G 0.1(5) . . . . ?
C7G N4G C10G N5G 111.6(5) . . . . ?
C7G N4G C10G N5G' 159.0(7) . . . . ?
C8G N4G C7G Ru1B 178.2(3) . . . . ?
C8G N4G C7G N3G -0.8(5) . . . . ?
C8G N4G C10G N5G -68.7(6) . . . . ?
C8G N4G C10G N5G' -21.3(8) . . . . ?
C9G N3G C6G N1G -133.5(4) . . . . ?
C9G N3G C7G Ru1B -178.0(3) . . . . ?
C9G N3G C7G N4G 1.2(4) . . . . ?
C10G N4G C7G Ru1B -2.1(7) . . . . ?
C10G N4G C7G N3G 178.9(4) . . . . ?
C10G N4G C8G C9G -179.6(4) . . . . ?
C10G N5G N6G C11G 178.7(6) . . . . ?
C10G N5G C13G C12G -176.7(7) . . . . ?
C10G N5G' N6G' C11' -176.2(15) . . . . ?
C10G N5G' C13' C12' -178.7(15) . . . . ?
C11' C12' C13' N5G' -4(2) . . . . ?
C11C P1C C21C C22C -7.8(4) . . . . ?
C11C P1C C21C C26C 170.0(4) . . . . ?
C11C P1C C31C C32C -88.2(4) . . . . ?
C11C P1C C31C C36C 86.8(4) . . . . ?
C11C C12C C13C C14C -0.4(8) . . . . ?
C11D P1D C21D C22D 92.6(4) . . . . ?
C11D P1D C21D C26D -89.8(4) . . . . ?
C11D P1D C31D C32D 175.8(4) . . . . ?
C11D P1D C31D C36D -8.9(5) . . . . ?
C11D C12D C13D C14D -0.1(7) . . . . ?
C11G C12G C13G N5G -3.1(13) . . . . ?
C12C C11C C16C C15C 1.1(7) . . . . ?
C12C C13C C14C C15C 0.1(8) . . . . ?
C12D C11D C16D C15D 0.9(7) . . . . ?
C12D C13D C14D C15D 1.6(8) . . . . ?
C13' N5G' N6G' C11' 5(2) . . . . ?
C13' N5G' C10G N4G 97.6(17) . . . . ?
C13C C14C C15C C16C 0.8(8) . . . . ?
C13D C14D C15D C16D -1.9(8) . . . . ?
C13G N5G N6G C11G -0.1(10) . . . . ?
C13G N5G C10G N4G 83.2(9) . . . . ?
C14C C15C C16C C11C -1.4(8) . . . . ?
C14D C15D C16D C11D 0.6(8) . . . . ?
C16C C11C C12C C13C -0.1(7) . . . . ?
C16D C11D C12D C13D -1.2(7) . . . . ?
C21C P1C C11C C12C 77.4(4) . . . . ?
C21C P1C C11C C16C -103.5(4) . . . . ?
C21C P1C C31C C32C 18.0(5) . . . . ?
C21C P1C C31C C36C -167.0(4) . . . . ?
C21C C22C C23C C24C -0.4(8) . . . . ?
C21D P1D C11D C12D 5.8(5) . . . . ?
C21D P1D C11D C16D -178.2(4) . . . . ?
C21D P1D C31D C32D -77.1(4) . . . . ?
C21D P1D C31D C36D 98.2(4) . . . . ?
C21D C22D C23D C24D 0.1(8) . . . . ?
C22C C21C C26C C25C -0.6(7) . . . . ?
C22C C23C C24C C25C -1.3(8) . . . . ?
C22D C21D C26D C25D -0.4(7) . . . . ?
C22D C23D C24D C25D 0.0(8) . . . . ?
C23C C24C C25C C26C 2.1(8) . . . . ?
C23D C24D C25D C26D -0.3(8) . . . . ?
C24C C25C C26C C21C -1.2(7) . . . . ?
C24D C25D C26D C21D 0.5(8) . . . . ?
C26C C21C C22C C23C 1.4(7) . . . . ?
C26D C21D C22D C23D 0.1(7) . . . . ?
C31C P1C C11C C12C -178.4(4) . . . . ?
C31C P1C C11C C16C 0.7(4) . . . . ?
C31C P1C C21C C22C -114.1(4) . . . . ?
C31C P1C C21C C26C 63.7(4) . . . . ?
C31C C32C C33C C34C -3.8(8) . . . . ?
C31D P1D C11D C12D 110.5(4) . . . . ?
C31D P1D C11D C16D -73.5(4) . . . . ?
C31D P1D C21D C22D -13.6(4) . . . . ?
C31D P1D C21D C26D 164.0(4) . . . . ?
C31D C32D C33D C34D -0.5(8) . . . . ?
C32C C31C C36C C35C -1.9(8) . . . . ?
C32C C33C C34C C35C 0.0(9) . . . . ?
C32D C31D C36D C35D -0.3(7) . . . . ?
C32D C33D C34D C35D 1.7(8) . . . . ?
C33C C34C C35C C36C 2.7(9) . . . . ?
C33D C34D C35D C36D -2.2(8) . . . . ?
C34C C35C C36C C31C -1.8(9) . . . . ?
C34D C35D C36D C31D 1.5(8) . . . . ?
C36C C31C C32C C33C 4.7(8) . . . . ?
C36D C31D C32D C33D -0.2(8) . . . . ?
C11M C12M C13M C14M -0.8(9) . . . . ?
C12M C11M C16M C15M -1.6(8) . . . . ?
C12M C11M B1M C21M 151.6(5) . . . . ?
C12M C11M B1M C31M 32.0(7) . . . . ?
C12M C11M B1M C41M -88.0(6) . . . . ?
C12M C13M C14M C15M 0.3(9) . . . . ?
C13M C14M C15M C16M -0.6(9) . . . . ?
C14M C15M C16M C11M 1.3(9) . . . . ?
C16M C11M C12M C13M 1.4(8) . . . . ?
C16M C11M B1M C21M -33.2(7) . . . . ?
C16M C11M B1M C31M -152.8(5) . . . . ?
C16M C11M B1M C41M 87.2(6) . . . . ?
C21M C22M C23M C24M 1.3(10) . . . . ?
C22M C21M C26M C25M -0.8(9) . . . . ?
C22M C21M B1M C11M -37.1(7) . . . . ?
C22M C21M B1M C31M 85.6(6) . . . . ?
C22M C21M B1M C41M -158.4(5) . . . . ?
C22M C23M C24M C25M -0.4(10) . . . . ?
C23M C24M C25M C26M -1.1(10) . . . . ?
C24M C25M C26M C21M 1.8(10) . . . . ?
C26M C21M C22M C23M -0.7(9) . . . . ?
C26M C21M B1M C11M 153.2(5) . . . . ?
C26M C21M B1M C31M -84.2(6) . . . . ?
C26M C21M B1M C41M 31.8(7) . . . . ?
C31M C32M C33M C34M 0.2(8) . . . . ?
C32M C31M C36M C35M -0.2(8) . . . . ?
C32M C31M B1M C11M 106.8(6) . . . . ?
C32M C31M B1M C21M -16.1(7) . . . . ?
C32M C31M B1M C41M -132.1(5) . . . . ?
C32M C33M C34M C35M 0.7(8) . . . . ?
C33M C34M C35M C36M -1.3(9) . . . . ?
C34M C35M C36M C31M 1.1(9) . . . . ?
C36M C31M C32M C33M -0.5(8) . . . . ?
C36M C31M B1M C11M -75.1(7) . . . . ?
C36M C31M B1M C21M 162.0(5) . . . . ?
C36M C31M B1M C41M 46.0(7) . . . . ?
C41M C42M C43M C44M 0.6(10) . . . . ?
C42M C41M C46M C45M 0.2(8) . . . . ?
C42M C41M B1M C11M 149.8(5) . . . . ?
C42M C41M B1M C21M -87.4(6) . . . . ?
C42M C41M B1M C31M 27.5(8) . . . . ?
C42M C43M C44M C45M -0.9(10) . . . . ?
C43M C44M C45M C46M 0.8(10) . . . . ?
C44M C45M C46M C41M -0.5(9) . . . . ?
C46M C41M C42M C43M -0.2(9) . . . . ?
C46M C41M B1M C11M -31.2(7) . . . . ?
C46M C41M B1M C21M 91.5(6) . . . . ?
C46M C41M B1M C31M -153.5(5) . . . . ?
B1M C11M C12M C13M 176.9(5) . . . . ?
B1M C11M C16M C15M -177.3(5) . . . . ?
B1M C21M C22M C23M -171.4(6) . . . . ?
B1M C21M C26M C25M 169.7(6) . . . . ?
B1M C31M C32M C33M 177.8(5) . . . . ?
B1M C31M C36M C35M -178.5(5) . . . . ?
B1M C41M C42M C43M 178.8(6) . . . . ?
B1M C41M C46M C45M -178.9(5) . . . . ?
C11N C12N C13N C14N 0.4(8) . . . . ?
C12N C11N C16N C15N -2.6(8) . . . . ?
C12N C11N B1N C21N 154.7(5) . . . . ?
C12N C11N B1N C31N -83.1(6) . . . . ?
C12N C11N B1N C41N 37.2(7) . . . . ?
C12N C13N C14N C15N -1.4(9) . . . . ?
C13N C14N C15N C16N 0.3(9) . . . . ?
C14N C15N C16N C11N 1.8(9) . . . . ?
C16N C11N C12N C13N 1.6(8) . . . . ?
C16N C11N B1N C21N -32.1(7) . . . . ?
C16N C11N B1N C31N 90.1(6) . . . . ?
C16N C11N B1N C41N -149.6(5) . . . . ?
C21N C22N C23N C24N 0.7(8) . . . . ?
C22N C21N C26N C25N -2.4(8) . . . . ?
C22N C21N B1N C11N -95.9(5) . . . . ?
C22N C21N B1N C31N 144.7(5) . . . . ?
C22N C21N B1N C41N 24.7(6) . . . . ?
C22N C23N C24N C25N -1.2(8) . . . . ?
C23N C24N C25N C26N 0.0(9) . . . . ?
C24N C25N C26N C21N 2.0(9) . . . . ?
C26N C21N C22N C23N 1.0(7) . . . . ?
C26N C21N B1N C11N 82.7(6) . . . . ?
C26N C21N B1N C31N -36.7(6) . . . . ?
C26N C21N B1N C41N -156.7(5) . . . . ?
C31N C32N C33N C34N 0.1(8) . . . . ?
C32N C31N C36N C35N -0.4(7) . . . . ?
C32N C31N B1N C11N -151.6(5) . . . . ?
C32N C31N B1N C21N -30.4(6) . . . . ?
C32N C31N B1N C41N 87.3(6) . . . . ?
C32N C33N C34N C35N 1.1(9) . . . . ?
C33N C34N C35N C36N -1.9(9) . . . . ?
C34N C35N C36N C31N 1.6(8) . . . . ?
C36N C31N C32N C33N -0.5(7) . . . . ?
C36N C31N B1N C11N 29.3(6) . . . . ?
C36N C31N B1N C21N 150.4(4) . . . . ?
C36N C31N B1N C41N -91.8(5) . . . . ?
C41N C42N C43N C44N 0.1(8) . . . . ?
C42N C41N C46N C45N -1.0(7) . . . . ?
C42N C41N B1N C11N -158.1(4) . . . . ?
C42N C41N B1N C21N 81.9(5) . . . . ?
C42N C41N B1N C31N -39.4(6) . . . . ?
C42N C43N C44N C45N -1.2(8) . . . . ?
C43N C44N C45N C46N 1.2(8) . . . . ?
C44N C45N C46N C41N 0.0(8) . . . . ?
C46N C41N C42N C43N 1.0(7) . . . . ?
C46N C41N B1N C11N 34.1(6) . . . . ?
C46N C41N B1N C21N -85.9(6) . . . . ?
C46N C41N B1N C31N 152.8(4) . . . . ?
B1N C11N C12N C13N 175.2(5) . . . . ?
B1N C11N C16N C15N -176.4(5) . . . . ?
B1N C21N C22N C23N 179.7(5) . . . . ?
B1N C21N C26N C25N 178.9(5) . . . . ?
B1N C31N C32N C33N -179.7(5) . . . . ?
B1N C31N C36N C35N 178.8(5) . . . . ?
B1N C41N C42N C43N -167.8(5) . . . . ?
B1N C41N C46N C45N 167.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.036 -0.025 0.227 12.4 0.0 ?
2 0.036 0.025 0.773 12.4 0.0 ?
3 0.036 0.475 0.273 12.4 0.0 ?
4 -0.036 0.525 0.727 12.4 0.0 ?
5 0.085 0.150 0.947 7.2 0.0 ?
6 0.085 0.350 0.447 7.2 0.0 ?
7 0.219 0.017 0.376 17.6 0.0 ?
8 0.219 0.483 0.876 17.6 0.0 ?
9 0.295 0.653 0.900 10.4 0.0 ?
10 0.295 0.847 0.400 10.4 0.0 ?
11 0.500 0.500 0.500 414.7 0.0 ?
12 0.500 0.000 0.000 414.7 0.0 ?
13 0.705 0.153 0.600 10.4 0.0 ?
14 0.705 0.347 0.100 10.4 0.0 ?
15 0.781 -0.017 0.624 17.6 0.0 ?
16 0.781 0.517 0.124 17.6 0.0 ?
17 0.915 0.650 0.553 7.2 0.0 ?
18 0.915 0.850 0.053 7.2 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1bar
_database_code_depnum_ccdc_archive 'CCDC 1481000'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C17 H18 Cl N6 Ru), 2.5(C H4 O), 4(C24 H20 B), 1.5(O)'
_chemical_formula_sum            'C166.50 H162 B4 Cl4 N24 O4 Ru4'
_chemical_formula_weight         3152.51
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8274(12)
_cell_length_b                   18.3619(15)
_cell_length_c                   24.387(2)
_cell_angle_alpha                74.808(4)
_cell_angle_beta                 89.916(4)
_cell_angle_gamma                81.797(4)
_cell_volume                     7192.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6652
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      4.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.8562.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3250
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.866
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16497
_reflns_number_total             25306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.690
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1863
_refine_ls_number_reflns         25306
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.067
_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/[σ²(Fo²)+(0.0789P)²+83.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2371
_refine_special_details          ?
_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, All O(H) groups
2. Rigid body (RIGU) restrains
 N5L, C8L
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: O2AA(0.5) O5AA(0.5) O3AA(0.5) O1(0.5) H1(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4F(H4FA,H4FB), C8F(H8FA,H8FB), C4H(H4HA,H4HB), C8H(H8HA,H8HB), C4J(H4JA,
 H4JB), C8J(H8JA,H8JB), C4L(H4LA,H4LB), C8L(H8LA,H8LB)
4.b Aromatic/amide H refined with riding coordinates:
 C1E(H1E), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C1F(H1F),
 C2F(H2F), C3F(H3F), C5F(H5F), C6F(H6F), C9F(H9F), C10F(H10F), C11F(H11F),
 C1G(H1G), C2G(H2G), C3G(H3G), C4G(H4G), C5G(H5G), C6G(H6G), C1H(H1H), C2H(H2H),
  C3H(H3H), C5H(H5H), C6H(H6H), C9H(H9H), C10H(H10H), C11H(H11H), C1I(H1I),
 C2I(H2I), C3I(H3I), C4I(H4I), C5I(H5I), C6I(H6I), C1J(H1J), C2J(H2J), C3J(H3J),
  C5J(H5J), C6J(H6J), C9J(H9J), C10J(H10J), C11J(H11J), C1K(H1K), C2K(H2K),
 C3K(H3K), C4K(H4K), C5K(H5K), C6K(H6K), C1L(H1L), C2L(H2L), C3L(H3L), C5L(H5L),
  C6L(H6L), C9L(H9L), C10L(H10L), C11L(H11L), C33D(H33D), C45C(H45C),
 C45B(H45B), C45D(H45D), C13C(H13C), C33C(H33C), C25C(H25C), C12A(H12A),
 C13D(H13D), C14A(H14A), C25D(H25D), C15A(H15A), C16A(H16A), C43B(H43B),
 C22A(H22A), C15C(H15C), C23A(H23A), C23C(H23C), C24A(H24A), C25A(H25A),
 C35C(H35C), C26A(H26A), C43C(H43C), C32A(H32A), C15D(H15D), C33A(H33A),
 C23D(H23D), C34A(H34A), C35A(H35A), C35D(H35D), C36A(H36A), C43D(H43D),
 C42B(H42B), C42A(H42A), C44B(H44B), C43A(H43A), C46B(H46B), C44A(H44A),
 C12C(H12C), C45A(H45A), C14C(H14C), C46A(H46A), C16C(H16C), C22C(H22C),
 C24C(H24C), C26C(H26C), C32C(H32C), C12B(H12B), C34C(H34C), C13B(H13B),
 C36C(H36C), C14B(H14B), C42C(H42C), C15B(H15B), C44C(H44C), C16B(H16B),
 C46C(H46C), C12D(H12D), C22B(H22B), C14D(H14D), C23B(H23B), C16D(H16D),
 C24B(H24B), C22D(H22D), C25B(H25B), C24D(H24D), C26B(H26B), C26D(H26D),
 C32D(H32D), C32B(H32B), C34D(H34D), C33B(H33B), C36D(H36D), C34B(H34B),
 C42D(H42D), C35B(H35B), C44D(H44D), C36B(H36B), C46D(H46D), C13A(H13A)
4.c Idealised Me refined as rotating group:
 C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,H5AB,H5AC), C5(H5A,H5B,H5C)
4.d Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O1AA(H1AA), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.23539(4) 0.83040(4) 0.95365(3) 0.01682(18) Uani 1 1 d . . . . .
Cl1A Cl 0.09941(13) 0.83720(14) 0.98440(11) 0.0273(6) Uani 1 1 d . . . . .
C1E C 0.2895(5) 0.7987(6) 1.0404(4) 0.023(2) Uani 1 1 d . . . . .
H1E H 0.2697 0.7689 1.0741 0.027 Uiso 1 1 calc R . . . .
C2E C 0.2681(6) 0.8794(6) 1.0241(4) 0.024(2) Uani 1 1 d . . . . .
H2E H 0.2355 0.9035 1.0481 0.029 Uiso 1 1 calc R . . . .
C3E C 0.2938(6) 0.9237(6) 0.9739(4) 0.026(2) Uani 1 1 d . . . . .
H3E H 0.2796 0.9776 0.9634 0.031 Uiso 1 1 calc R . . . .
C4E C 0.3423(6) 0.8858(6) 0.9384(4) 0.027(2) Uani 1 1 d . . . . .
H4E H 0.3581 0.9149 0.9029 0.032 Uiso 1 1 calc R . . . .
C5E C 0.3664(6) 0.8087(7) 0.9545(5) 0.035(3) Uani 1 1 d . . . . .
H5E H 0.4007 0.7852 0.9310 0.043 Uiso 1 1 calc R . . . .
C6E C 0.3405(5) 0.7634(5) 1.0061(4) 0.021(2) Uani 1 1 d . . . . .
H6E H 0.3574 0.7099 1.0173 0.026 Uiso 1 1 calc R . . . .
N1F N 0.1849(5) 0.8937(5) 0.8737(3) 0.0255(19) Uani 1 1 d . . . . .
N2F N 0.2032(5) 0.8718(5) 0.8253(3) 0.0262(19) Uani 1 1 d . . . . .
N3F N 0.2312(4) 0.7395(5) 0.8686(3) 0.0233(18) Uani 1 1 d . . . . .
N4F N 0.1952(4) 0.6719(4) 0.9476(3) 0.0206(17) Uani 1 1 d . . . . .
N5F N 0.2372(5) 0.5999(4) 1.0425(3) 0.0242(18) Uani 1 1 d . . . . .
N6F N 0.2786(5) 0.5390(5) 1.0278(3) 0.0282(19) Uani 1 1 d . . . . .
C1F C 0.1296(7) 0.9556(6) 0.8575(4) 0.034(3) Uani 1 1 d . . . . .
H1F H 0.1041 0.9822 0.8828 0.040 Uiso 1 1 calc R . . . .
C2F C 0.1140(7) 0.9761(6) 0.7999(4) 0.034(3) Uani 1 1 d . . . . .
H2F H 0.0789 1.0193 0.7783 0.041 Uiso 1 1 calc R . . . .
C3F C 0.1597(6) 0.9209(6) 0.7802(4) 0.033(3) Uani 1 1 d . . . . .
H3F H 0.1609 0.9175 0.7420 0.040 Uiso 1 1 calc R . . . .
C4F C 0.2578(6) 0.8036(6) 0.8272(4) 0.032(3) Uani 1 1 d . . . . .
H4FA H 0.3126 0.8098 0.8381 0.038 Uiso 1 1 calc R . . . .
H4FB H 0.2594 0.7938 0.7892 0.038 Uiso 1 1 calc R . . . .
C5F C 0.2154(6) 0.6719(6) 0.8590(4) 0.028(2) Uani 1 1 d . . . . .
H5F H 0.2197 0.6582 0.8241 0.033 Uiso 1 1 calc R . . . .
C6F C 0.1933(6) 0.6297(6) 0.9080(5) 0.030(2) Uani 1 1 d . . . . .
H6F H 0.1788 0.5800 0.9147 0.036 Uiso 1 1 calc R . . . .
C7F C 0.2183(5) 0.7401(6) 0.9236(4) 0.021(2) Uani 1 1 d . . . . .
C8F C 0.1700(6) 0.6468(5) 1.0059(4) 0.028(2) Uani 1 1 d . . . . .
H8FA H 0.1252 0.6169 1.0070 0.033 Uiso 1 1 calc R . . . .
H8FB H 0.1505 0.6918 1.0201 0.033 Uiso 1 1 calc R . . . .
C9F C 0.3295(6) 0.5071(6) 1.0712(4) 0.032(3) Uani 1 1 d . . . . .
H9F H 0.3675 0.4628 1.0735 0.039 Uiso 1 1 calc R . . . .
C10F C 0.3210(7) 0.5460(6) 1.1131(5) 0.039(3) Uani 1 1 d . . . . .
H10F H 0.3507 0.5331 1.1482 0.047 Uiso 1 1 calc R . . . .
C11F C 0.2620(7) 0.6058(6) 1.0938(4) 0.034(3) Uani 1 1 d . . . . .
H11F H 0.2421 0.6439 1.1123 0.041 Uiso 1 1 calc R . . . .
Ru1B Ru 0.19105(4) 0.30514(4) 0.96566(3) 0.01390(17) Uani 1 1 d . . . . .
Cl1B Cl 0.05599(13) 0.32903(13) 0.99513(10) 0.0246(5) Uani 1 1 d . . . . .
C1G C 0.3076(6) 0.3412(5) 0.9455(4) 0.021(2) Uani 1 1 d . . . . .
H1G H 0.3251 0.3629 0.9085 0.026 Uiso 1 1 calc R . . . .
C2G C 0.2680(6) 0.3905(6) 0.9780(4) 0.030(2) Uani 1 1 d . . . . .
H2G H 0.2626 0.4444 0.9637 0.035 Uiso 1 1 calc R . . . .
C3G C 0.2384(6) 0.3586(6) 1.0294(4) 0.027(2) Uani 1 1 d . . . . .
H3G H 0.2122 0.3908 1.0507 0.032 Uiso 1 1 calc R . . . .
C4G C 0.2461(6) 0.2780(6) 1.0517(4) 0.024(2) Uani 1 1 d . . . . .
H4G H 0.2223 0.2566 1.0864 0.029 Uiso 1 1 calc R . . . .
C5G C 0.2896(5) 0.2300(5) 1.0215(4) 0.019(2) Uani 1 1 d . . . . .
H5G H 0.2984 0.1763 1.0371 0.022 Uiso 1 1 calc R . . . .
C6G C 0.3201(5) 0.2627(5) 0.9676(4) 0.020(2) Uani 1 1 d . . . . .
H6G H 0.3490 0.2310 0.9470 0.024 Uiso 1 1 calc R . . . .
N1H N 0.1454(4) 0.3692(4) 0.8856(3) 0.0178(16) Uani 1 1 d . . . . .
N2H N 0.1444(4) 0.3407(4) 0.8393(3) 0.0161(16) Uani 1 1 d . . . . .
N3H N 0.1646(4) 0.2083(4) 0.8873(3) 0.0156(16) Uani 1 1 d . . . . .
N4H N 0.1317(4) 0.1518(4) 0.9697(3) 0.0176(17) Uani 1 1 d . . . . .
N5H N 0.1819(4) 0.0947(4) 1.0659(3) 0.0179(17) Uani 1 1 d . . . . .
N6H N 0.2372(5) 0.0446(4) 1.0504(3) 0.0244(18) Uani 1 1 d . . . . .
C1H C 0.1073(5) 0.4412(5) 0.8681(4) 0.020(2) Uani 1 1 d . . . . .
H1H H 0.0982 0.4755 0.8914 0.025 Uiso 1 1 calc R . . . .
C2H C 0.0829(6) 0.4583(6) 0.8111(4) 0.029(2) Uani 1 1 d . . . . .
H2H H 0.0547 0.5051 0.7886 0.034 Uiso 1 1 calc R . . . .
C3H C 0.1079(6) 0.3940(5) 0.7942(4) 0.023(2) Uani 1 1 d . . . . .
H3H H 0.1008 0.3879 0.7572 0.028 Uiso 1 1 calc R . . . .
C4H C 0.1909(6) 0.2674(5) 0.8415(4) 0.021(2) Uani 1 1 d . . . . .
H4HA H 0.2486 0.2695 0.8479 0.025 Uiso 1 1 calc R . . . .
H4HB H 0.1844 0.2550 0.8048 0.025 Uiso 1 1 calc R . . . .
C5H C 0.1442(5) 0.1404(5) 0.8831(4) 0.020(2) Uani 1 1 d . . . . .
H5H H 0.1452 0.1222 0.8500 0.024 Uiso 1 1 calc R . . . .
C6H C 0.1225(6) 0.1046(6) 0.9350(4) 0.026(2) Uani 1 1 d . . . . .
H6H H 0.1044 0.0564 0.9458 0.031 Uiso 1 1 calc R . . . .
C7H C 0.1592(5) 0.2155(5) 0.9413(3) 0.0133(18) Uani 1 1 d . . . . .
C8H C 0.1111(6) 0.1335(6) 1.0297(4) 0.026(2) Uani 1 1 d . . . . .
H8HA H 0.0899 0.1810 1.0401 0.032 Uiso 1 1 calc R . . . .
H8HB H 0.0687 0.1002 1.0358 0.032 Uiso 1 1 calc R . . . .
C9H C 0.2894(6) 0.0211(6) 1.0938(4) 0.026(2) Uani 1 1 d . . . . .
H9H H 0.3373 -0.0137 1.0949 0.031 Uiso 1 1 calc R . . . .
C10H C 0.2655(6) 0.0542(6) 1.1388(4) 0.032(2) Uani 1 1 d . . . . .
H10H H 0.2918 0.0443 1.1750 0.038 Uiso 1 1 calc R . . . .
C11H C 0.1971(6) 0.1028(6) 1.1191(4) 0.026(2) Uani 1 1 d . . . . .
H11H H 0.1663 0.1355 1.1381 0.032 Uiso 1 1 calc R . . . .
Cl1C Cl 0.44645(14) 0.82659(15) 0.48692(10) 0.0302(6) Uani 1 1 d . . . . .
Ru1D Ru 0.31320(4) 0.81767(5) 0.45750(3) 0.0214(2) Uani 1 1 d . . . . .
C1I C 0.1896(6) 0.8742(7) 0.4435(5) 0.043(3) Uani 1 1 d . . . . .
H1I H 0.1646 0.9045 0.4084 0.052 Uiso 1 1 calc R . . . .
C2I C 0.2262(6) 0.9092(6) 0.4788(5) 0.031(2) Uani 1 1 d . . . . .
H2I H 0.2234 0.9632 0.4688 0.037 Uiso 1 1 calc R . . . .
C3I C 0.2670(6) 0.8651(6) 0.5290(4) 0.031(2) Uani 1 1 d . . . . .
H3I H 0.2928 0.8888 0.5528 0.037 Uiso 1 1 calc R . . . .
C4I C 0.2697(6) 0.7851(7) 0.5439(4) 0.031(3) Uani 1 1 d . . . . .
H4I H 0.2990 0.7550 0.5774 0.037 Uiso 1 1 calc R . . . .
C5I C 0.2299(6) 0.7489(7) 0.5103(4) 0.033(3) Uani 1 1 d . . . . .
H5I H 0.2302 0.6952 0.5216 0.040 Uiso 1 1 calc R . . . .
C6I C 0.1890(7) 0.7946(6) 0.4588(5) 0.036(3) Uani 1 1 d . . . . .
H6I H 0.1617 0.7717 0.4352 0.044 Uiso 1 1 calc R . . . .
N1J N 0.3414(5) 0.8830(5) 0.3778(3) 0.029(2) Uani 1 1 d . . . . .
N2J N 0.3311(5) 0.8625(5) 0.3289(3) 0.0272(19) Uani 1 1 d . . . . .
N3J N 0.3474(5) 0.7287(5) 0.3714(3) 0.0217(18) Uani 1 1 d . . . . .
N4J N 0.4052(4) 0.6603(4) 0.4494(3) 0.0227(18) Uani 1 1 d . . . . .
N5J N 0.3928(5) 0.5808(5) 0.5430(3) 0.029(2) Uani 1 1 d . . . . .
N6J N 0.3820(6) 0.5154(5) 0.5276(4) 0.039(2) Uani 1 1 d . . . . .
C1J C 0.3718(7) 0.9478(6) 0.3616(5) 0.040(3) Uani 1 1 d . . . . .
H1J H 0.3868 0.9752 0.3871 0.048 Uiso 1 1 calc R . . . .
C2J C 0.3790(8) 0.9709(6) 0.3035(5) 0.042(3) Uani 1 1 d . . . . .
H2J H 0.3976 1.0160 0.2819 0.050 Uiso 1 1 calc R . . . .
C3J C 0.3536(6) 0.9143(6) 0.2836(4) 0.036(3) Uani 1 1 d . . . . .
H3J H 0.3520 0.9121 0.2451 0.044 Uiso 1 1 calc R . . . .
C4J C 0.2996(6) 0.7918(6) 0.3308(4) 0.028(2) Uani 1 1 d . . . . .
H4JA H 0.2430 0.7963 0.3422 0.034 Uiso 1 1 calc R . . . .
H4JB H 0.3013 0.7824 0.2927 0.034 Uiso 1 1 calc R . . . .
C5J C 0.3832(6) 0.6625(6) 0.3604(4) 0.028(2) Uani 1 1 d . . . . .
H5J H 0.3822 0.6498 0.3251 0.034 Uiso 1 1 calc R . . . .
C6J C 0.4197(6) 0.6193(6) 0.4090(5) 0.031(2) Uani 1 1 d . . . . .
H6J H 0.4498 0.5699 0.4149 0.037 Uiso 1 1 calc R . . . .
C7J C 0.3597(5) 0.7285(5) 0.4262(4) 0.020(2) Uani 1 1 d . . . . .
C8J C 0.4392(6) 0.6346(6) 0.5075(4) 0.030(2) Uani 1 1 d . . . . .
H8JA H 0.4955 0.6100 0.5074 0.036 Uiso 1 1 calc R . . . .
H8JB H 0.4393 0.6791 0.5233 0.036 Uiso 1 1 calc R . . . .
C9J C 0.3377(7) 0.4806(7) 0.5679(5) 0.048(3) Uani 1 1 d . . . . .
H9J H 0.3200 0.4334 0.5689 0.057 Uiso 1 1 calc R . . . .
C10J C 0.3192(7) 0.5210(7) 0.6098(5) 0.045(3) Uani 1 1 d . . . . .
H10J H 0.2882 0.5076 0.6425 0.053 Uiso 1 1 calc R . . . .
C11J C 0.3571(6) 0.5841(7) 0.5915(4) 0.037(3) Uani 1 1 d . . . . .
H11J H 0.3578 0.6235 0.6101 0.044 Uiso 1 1 calc R . . . .
Ru1C Ru 0.77549(4) 0.69504(4) 0.53201(3) 0.01423(18) Uani 1 1 d . . . . .
Cl1D Cl 0.64612(14) 0.67625(14) 0.50261(10) 0.0250(5) Uani 1 1 d . . . . .
C1K C 0.8356(6) 0.6393(6) 0.4683(4) 0.023(2) Uani 1 1 d . . . . .
H1K H 0.8173 0.6066 0.4482 0.028 Uiso 1 1 calc R . . . .
C2K C 0.8777(5) 0.6080(6) 0.5205(4) 0.025(2) Uani 1 1 d . . . . .
H2K H 0.8891 0.5542 0.5353 0.030 Uiso 1 1 calc R . . . .
C3K C 0.9031(6) 0.6566(5) 0.5511(4) 0.025(2) Uani 1 1 d . . . . .
H3K H 0.9279 0.6361 0.5879 0.030 Uiso 1 1 calc R . . . .
C4K C 0.8913(5) 0.7350(5) 0.5266(4) 0.021(2) Uani 1 1 d . . . . .
H4K H 0.9114 0.7676 0.5460 0.025 Uiso 1 1 calc R . . . .
C5K C 0.8502(5) 0.7669(6) 0.4737(4) 0.024(2) Uani 1 1 d . . . . .
H5K H 0.8431 0.8205 0.4575 0.028 Uiso 1 1 calc R . . . .
C6K C 0.8200(6) 0.7202(6) 0.4451(4) 0.025(2) Uani 1 1 d . . . . .
H6K H 0.7893 0.7417 0.4105 0.030 Uiso 1 1 calc R . . . .
N1L N 0.7485(4) 0.6285(4) 0.6112(3) 0.0216(18) Uani 1 1 d . . . . .
N2L N 0.7421(5) 0.6536(4) 0.6594(3) 0.0214(18) Uani 1 1 d . . . . .
N3L N 0.7212(4) 0.7873(4) 0.6137(3) 0.0170(16) Uani 1 1 d . . . . .
N4L N 0.6709(4) 0.8487(4) 0.5315(3) 0.0149(16) Uani 1 1 d . . . . .
N5L N 0.7046(5) 0.9086(4) 0.4352(3) 0.0220(17) Uani 1 1 d . U . . .
N6L N 0.7460(5) 0.9568(4) 0.4524(3) 0.0225(18) Uani 1 1 d . . . . .
C1L C 0.7296(6) 0.5594(5) 0.6262(4) 0.026(2) Uani 1 1 d . . . . .
H1L H 0.7281 0.5277 0.6012 0.031 Uiso 1 1 calc R . . . .
C2L C 0.7120(6) 0.5383(6) 0.6831(4) 0.032(3) Uani 1 1 d . . . . .
H2L H 0.6977 0.4910 0.7041 0.039 Uiso 1 1 calc R . . . .
C3L C 0.7196(6) 0.6002(6) 0.7024(4) 0.025(2) Uani 1 1 d . . . . .
H3L H 0.7106 0.6044 0.7400 0.030 Uiso 1 1 calc R . . . .
C4L C 0.7667(6) 0.7263(5) 0.6584(4) 0.022(2) Uani 1 1 d . . . . .
H4LA H 0.8249 0.7241 0.6514 0.027 Uiso 1 1 calc R . . . .
H4LB H 0.7574 0.7372 0.6958 0.027 Uiso 1 1 calc R . . . .
C5L C 0.6777(6) 0.8542(6) 0.6193(4) 0.026(2) Uani 1 1 d . . . . .
H5L H 0.6713 0.8700 0.6534 0.031 Uiso 1 1 calc R . . . .
C6L C 0.6466(5) 0.8925(5) 0.5683(4) 0.021(2) Uani 1 1 d . . . . .
H6L H 0.6137 0.9410 0.5588 0.026 Uiso 1 1 calc R . . . .
C7L C 0.7182(5) 0.7828(5) 0.5589(3) 0.0151(19) Uani 1 1 d . . . . .
C8L C 0.6441(5) 0.8698(6) 0.4707(4) 0.029(2) Uani 1 1 d . U . . .
H8LA H 0.6364 0.8234 0.4592 0.035 Uiso 1 1 calc R . . . .
H8LB H 0.5920 0.9040 0.4651 0.035 Uiso 1 1 calc R . . . .
C9L C 0.7916(6) 0.9810(5) 0.4084(4) 0.026(2) Uani 1 1 d . . . . .
H9L H 0.8282 1.0161 0.4075 0.032 Uiso 1 1 calc R . . . .
C10L C 0.7792(6) 0.9487(6) 0.3637(4) 0.026(2) Uani 1 1 d . . . . .
H10L H 0.8042 0.9570 0.3281 0.031 Uiso 1 1 calc R . . . .
C11L C 0.7226(6) 0.9023(6) 0.3831(4) 0.028(2) Uani 1 1 d . . . . .
H11L H 0.7003 0.8714 0.3633 0.033 Uiso 1 1 calc R . . . .
O0AA O 0.0525(5) 0.9688(5) 0.0519(3) 0.048(2) Uani 1 1 d . . . . .
H0AA H 0.0826 0.9471 0.0315 0.072 Uiso 1 1 calc GR . . . .
O1AA O 0.4540(6) 0.9626(5) 0.5480(4) 0.058(2) Uani 1 1 d . . . . .
H1AA H 0.4591 0.9266 0.5324 0.088 Uiso 1 1 calc GR . . . .
C33D C 0.0163(5) 0.6923(6) 0.8546(4) 0.026(2) Uani 1 1 d . . . . .
H33D H 0.0169 0.6494 0.8865 0.031 Uiso 1 1 calc R . . . .
C45C C 0.5149(6) 0.6021(6) 0.7117(5) 0.032(3) Uani 1 1 d . . . . .
H45C H 0.5059 0.5507 0.7178 0.038 Uiso 1 1 calc R . . . .
C21D C 0.1533(5) 0.7316(5) 0.6898(4) 0.0165(19) Uani 1 1 d . . . . .
C45B C 0.6771(6) 0.5509(6) 0.1991(4) 0.030(2) Uani 1 1 d . . . . .
H45B H 0.7286 0.5294 0.2163 0.036 Uiso 1 1 calc R . . . .
C45D C 0.0060(6) 0.8807(5) 0.5396(4) 0.024(2) Uani 1 1 d . . . . .
H45D H 0.0320 0.8952 0.5047 0.028 Uiso 1 1 calc R . . . .
C21C C 0.5154(5) 0.6962(5) 0.8648(4) 0.0164(19) Uani 1 1 d . . . . .
C13C C 0.7603(6) 0.8125(6) 0.7760(4) 0.026(2) Uani 1 1 d . . . . .
H13C H 0.7802 0.8588 0.7589 0.031 Uiso 1 1 calc R . . . .
C33C C 0.4743(6) 0.9496(6) 0.8289(5) 0.033(3) Uani 1 1 d . . . . .
H33C H 0.4895 0.9782 0.8535 0.040 Uiso 1 1 calc R . . . .
C25C C 0.4147(6) 0.6253(5) 0.9192(4) 0.024(2) Uani 1 1 d . . . . .
H25C H 0.3659 0.6048 0.9191 0.028 Uiso 1 1 calc R . . . .
C11A C 0.0720(5) 0.6893(5) 0.3650(4) 0.018(2) Uani 1 1 d . . . . .
C41C C 0.5322(5) 0.7085(5) 0.7523(4) 0.0158(19) Uani 1 1 d . . . . .
C12A C 0.0354(6) 0.6691(6) 0.4178(4) 0.028(2) Uani 1 1 d . . . . .
H12A H -0.0201 0.6870 0.4198 0.034 Uiso 1 1 calc R . . . .
C13D C -0.0565(6) 0.5541(5) 0.6914(4) 0.025(2) Uani 1 1 d . . . . .
H13D H -0.1037 0.5353 0.7069 0.029 Uiso 1 1 calc R . . . .
C14A C 0.1582(5) 0.5988(6) 0.4667(4) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.1872 0.5687 0.5004 0.031 Uiso 1 1 calc R . . . .
C25D C 0.2670(5) 0.8023(6) 0.6791(4) 0.023(2) Uani 1 1 d . . . . .
H25D H 0.2862 0.8501 0.6688 0.027 Uiso 1 1 calc R . . . .
C15A C 0.1961(6) 0.6190(5) 0.4152(4) 0.023(2) Uani 1 1 d . . . . .
H15A H 0.2518 0.6019 0.4137 0.028 Uiso 1 1 calc R . . . .
C41D C 0.0098(5) 0.7999(5) 0.6372(4) 0.0163(19) Uani 1 1 d . . . . .
C16A C 0.1543(5) 0.6634(5) 0.3662(4) 0.020(2) Uani 1 1 d . . . . .
H16A H 0.1827 0.6767 0.3322 0.024 Uiso 1 1 calc R . . . .
C43B C 0.5681(6) 0.5477(5) 0.1384(4) 0.026(2) Uani 1 1 d . . . . .
H43B H 0.5445 0.5244 0.1133 0.031 Uiso 1 1 calc R . . . .
C21A C 0.0486(5) 0.7173(5) 0.2506(4) 0.019(2) Uani 1 1 d . . . . .
C11C C 0.6429(5) 0.7464(5) 0.8057(3) 0.018(2) Uani 1 1 d . . . . .
C22A C 0.0862(5) 0.6449(5) 0.2503(4) 0.020(2) Uani 1 1 d . . . . .
H22A H 0.1048 0.6098 0.2854 0.025 Uiso 1 1 calc R . . . .
C15C C 0.7816(6) 0.6793(7) 0.8185(4) 0.030(3) Uani 1 1 d . . . . .
H15C H 0.8165 0.6322 0.8308 0.036 Uiso 1 1 calc R . . . .
C23A C 0.0975(6) 0.6221(6) 0.2010(4) 0.028(2) Uani 1 1 d . . . . .
H23A H 0.1241 0.5721 0.2031 0.034 Uiso 1 1 calc R . . . .
C23C C 0.5273(6) 0.6462(6) 0.9688(4) 0.027(2) Uani 1 1 d . . . . .
H23C H 0.5568 0.6410 1.0032 0.033 Uiso 1 1 calc R . . . .
C24A C 0.0712(6) 0.6700(6) 0.1489(4) 0.029(2) Uani 1 1 d . . . . .
H24A H 0.0795 0.6535 0.1152 0.035 Uiso 1 1 calc R . . . .
C31C C 0.4967(5) 0.8321(5) 0.7970(4) 0.018(2) Uani 1 1 d . . . . .
C25A C 0.0325(6) 0.7421(6) 0.1464(4) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.0134 0.7762 0.1109 0.035 Uiso 1 1 calc R . . . .
C35C C 0.3893(6) 0.9372(6) 0.7553(5) 0.032(3) Uani 1 1 d . . . . .
H35C H 0.3450 0.9569 0.7290 0.039 Uiso 1 1 calc R . . . .
C26A C 0.0217(5) 0.7645(6) 0.1967(4) 0.022(2) Uani 1 1 d . . . . .
H26A H -0.0053 0.8143 0.1944 0.027 Uiso 1 1 calc R . . . .
C43C C 0.5367(6) 0.7206(7) 0.6498(4) 0.034(3) Uani 1 1 d . . . . .
H43C H 0.5428 0.7515 0.6126 0.040 Uiso 1 1 calc R . . . .
C31A C 0.0447(5) 0.8316(5) 0.3036(4) 0.018(2) Uani 1 1 d . . . . .
C11D C 0.0338(5) 0.6511(5) 0.6794(4) 0.018(2) Uani 1 1 d . . . . .
C32A C 0.1002(6) 0.8665(5) 0.2667(4) 0.026(2) Uani 1 1 d . . . . .
H32A H 0.1263 0.8402 0.2414 0.031 Uiso 1 1 calc R . . . .
C15D C 0.0595(6) 0.5436(6) 0.6369(4) 0.027(2) Uani 1 1 d . . . . .
H15D H 0.0934 0.5170 0.6151 0.032 Uiso 1 1 calc R . . . .
C33A C 0.1184(6) 0.9386(6) 0.2656(5) 0.035(3) Uani 1 1 d . . . . .
H33A H 0.1557 0.9607 0.2394 0.042 Uiso 1 1 calc R . . . .
C23D C 0.2911(5) 0.6675(6) 0.7129(4) 0.022(2) Uani 1 1 d . . . . .
H23D H 0.3271 0.6212 0.7256 0.027 Uiso 1 1 calc R . . . .
C34A C 0.0830(6) 0.9777(6) 0.3020(5) 0.033(3) Uani 1 1 d . . . . .
H34A H 0.0949 1.0270 0.3010 0.040 Uiso 1 1 calc R . . . .
C31D C 0.0294(5) 0.7421(5) 0.7521(4) 0.0162(19) Uani 1 1 d . . . . .
C35A C 0.0297(7) 0.9443(6) 0.3403(5) 0.035(3) Uani 1 1 d . . . . .
H35A H 0.0054 0.9703 0.3664 0.042 Uiso 1 1 calc R . . . .
C35D C 0.0031(6) 0.8261(6) 0.8146(5) 0.031(2) Uani 1 1 d . . . . .
H35D H -0.0054 0.8763 0.8193 0.037 Uiso 1 1 calc R . . . .
C36A C 0.0118(6) 0.8735(6) 0.3407(4) 0.027(2) Uani 1 1 d . . . . .
H36A H -0.0249 0.8518 0.3675 0.033 Uiso 1 1 calc R . . . .
C43D C -0.1076(6) 0.8933(5) 0.5960(4) 0.026(2) Uani 1 1 d . . . . .
H43D H -0.1604 0.9168 0.6005 0.032 Uiso 1 1 calc R . . . .
C41A C -0.0743(5) 0.7473(5) 0.3081(4) 0.0171(19) Uani 1 1 d . . . . .
C42B C 0.5300(6) 0.6155(5) 0.1467(4) 0.022(2) Uani 1 1 d . . . . .
H42B H 0.4787 0.6362 0.1288 0.026 Uiso 1 1 calc R . . . .
C42A C -0.1295(6) 0.8145(5) 0.2838(4) 0.023(2) Uani 1 1 d . . . . .
H42A H -0.1093 0.8615 0.2705 0.027 Uiso 1 1 calc R . . . .
C44B C 0.6399(7) 0.5141(6) 0.1664(5) 0.033(3) Uani 1 1 d . . . . .
H44B H 0.6640 0.4654 0.1632 0.040 Uiso 1 1 calc R . . . .
C43A C -0.2123(5) 0.8140(6) 0.2787(4) 0.028(2) Uani 1 1 d . . . . .
H43A H -0.2469 0.8605 0.2632 0.034 Uiso 1 1 calc R . . . .
C46B C 0.6389(6) 0.6201(5) 0.2069(4) 0.025(2) Uani 1 1 d . . . . .
H46B H 0.6642 0.6441 0.2307 0.030 Uiso 1 1 calc R . . . .
C44A C -0.2444(6) 0.7466(6) 0.2961(4) 0.025(2) Uani 1 1 d . . . . .
H44A H -0.3003 0.7459 0.2920 0.030 Uiso 1 1 calc R . . . .
C12C C 0.6778(6) 0.8123(5) 0.7816(4) 0.021(2) Uani 1 1 d . . . . .
H12C H 0.6431 0.8594 0.7684 0.026 Uiso 1 1 calc R . . . .
C45A C -0.1925(6) 0.6807(6) 0.3195(4) 0.025(2) Uani 1 1 d . . . . .
H45A H -0.2135 0.6341 0.3323 0.031 Uiso 1 1 calc R . . . .
C14C C 0.8130(6) 0.7457(6) 0.7952(4) 0.028(2) Uani 1 1 d . . . . .
H14C H 0.8693 0.7453 0.7926 0.034 Uiso 1 1 calc R . . . .
C46A C -0.1101(5) 0.6803(5) 0.3252(4) 0.020(2) Uani 1 1 d . . . . .
H46A H -0.0767 0.6331 0.3411 0.024 Uiso 1 1 calc R . . . .
C16C C 0.6991(6) 0.6810(6) 0.8238(4) 0.024(2) Uani 1 1 d . . . . .
H16C H 0.6800 0.6343 0.8409 0.028 Uiso 1 1 calc R . . . .
C22C C 0.5546(5) 0.6859(5) 0.9181(4) 0.021(2) Uani 1 1 d . . . . .
H22C H 0.6024 0.7076 0.9190 0.025 Uiso 1 1 calc R . . . .
C4AA C 0.0786(7) 0.9397(7) 0.1088(4) 0.040(3) Uani 1 1 d . . . . .
H4AA H 0.1346 0.9151 0.1109 0.059 Uiso 1 1 calc GR . . . .
H4AB H 0.0449 0.9022 0.1282 0.059 Uiso 1 1 calc GR . . . .
H4AC H 0.0747 0.9814 0.1273 0.059 Uiso 1 1 calc GR . . . .
C24C C 0.4580(6) 0.6140(6) 0.9705(4) 0.029(2) Uani 1 1 d . . . . .
H24C H 0.4402 0.5851 1.0054 0.035 Uiso 1 1 calc R . . . .
C5AA C 0.4389(7) 0.9347(7) 0.6057(5) 0.048(3) Uani 1 1 d . . . . .
H5AA H 0.4519 0.8789 0.6168 0.072 Uiso 1 1 calc GR . . . .
H5AB H 0.3820 0.9495 0.6120 0.072 Uiso 1 1 calc GR . . . .
H5AC H 0.4722 0.9561 0.6286 0.072 Uiso 1 1 calc GR . . . .
C26C C 0.4423(5) 0.6658(5) 0.8689(4) 0.022(2) Uani 1 1 d . . . . .
H26C H 0.4105 0.6739 0.8351 0.027 Uiso 1 1 calc R . . . .
C11B C 0.5392(5) 0.7518(5) 0.2501(4) 0.020(2) Uani 1 1 d . . . . .
C32C C 0.5167(6) 0.8769(6) 0.8321(4) 0.024(2) Uani 1 1 d . . . . .
H32C H 0.5605 0.8574 0.8589 0.029 Uiso 1 1 calc R . . . .
C12B C 0.5555(6) 0.6916(6) 0.3007(4) 0.024(2) Uani 1 1 d . . . . .
H12B H 0.5605 0.6404 0.2983 0.028 Uiso 1 1 calc R . . . .
C34C C 0.4106(6) 0.9796(6) 0.7903(5) 0.037(3) Uani 1 1 d . . . . .
H34C H 0.3819 1.0289 0.7879 0.044 Uiso 1 1 calc R . . . .
C13B C 0.5646(6) 0.7053(7) 0.3538(4) 0.033(3) Uani 1 1 d . . . . .
H13B H 0.5739 0.6637 0.3869 0.039 Uiso 1 1 calc R . . . .
C36C C 0.4327(5) 0.8652(5) 0.7585(4) 0.023(2) Uani 1 1 d . . . . .
H36C H 0.4178 0.8377 0.7330 0.028 Uiso 1 1 calc R . . . .
C14B C 0.5602(6) 0.7796(7) 0.3585(4) 0.036(3) Uani 1 1 d . . . . .
H14B H 0.5675 0.7893 0.3944 0.043 Uiso 1 1 calc R . . . .
C42C C 0.5410(5) 0.7500(6) 0.6961(4) 0.025(2) Uani 1 1 d . . . . .
H42C H 0.5504 0.8013 0.6895 0.030 Uiso 1 1 calc R . . . .
C15B C 0.5448(6) 0.8396(6) 0.3095(4) 0.029(2) Uani 1 1 d . . . . .
H15B H 0.5416 0.8908 0.3118 0.034 Uiso 1 1 calc R . . . .
C44C C 0.5234(6) 0.6453(7) 0.6580(5) 0.039(3) Uani 1 1 d . . . . .
H44C H 0.5204 0.6244 0.6264 0.047 Uiso 1 1 calc R . . . .
C16B C 0.5341(5) 0.8247(6) 0.2580(4) 0.024(2) Uani 1 1 d . . . . .
H16B H 0.5226 0.8669 0.2255 0.028 Uiso 1 1 calc R . . . .
C46C C 0.5196(5) 0.6338(6) 0.7587(4) 0.024(2) Uani 1 1 d . . . . .
H46C H 0.5138 0.6026 0.7958 0.029 Uiso 1 1 calc R . . . .
C21B C 0.5441(5) 0.8035(5) 0.1355(3) 0.0117(18) Uani 1 1 d . . . . .
C12D C -0.0363(5) 0.6213(5) 0.7010(4) 0.019(2) Uani 1 1 d . . . . .
H12D H -0.0707 0.6476 0.7227 0.023 Uiso 1 1 calc R . . . .
C22B C 0.6112(5) 0.8397(5) 0.1398(4) 0.020(2) Uani 1 1 d . . . . .
H22B H 0.6415 0.8258 0.1748 0.024 Uiso 1 1 calc R . . . .
C14D C -0.0086(6) 0.5153(5) 0.6596(4) 0.025(2) Uani 1 1 d . . . . .
H14D H -0.0220 0.4695 0.6533 0.030 Uiso 1 1 calc R . . . .
C23B C 0.6346(6) 0.8954(5) 0.0944(4) 0.022(2) Uani 1 1 d . . . . .
H23B H 0.6813 0.9176 0.0984 0.027 Uiso 1 1 calc R . . . .
C16D C 0.0787(5) 0.6108(5) 0.6458(4) 0.021(2) Uani 1 1 d . . . . .
H16D H 0.1245 0.6302 0.6282 0.026 Uiso 1 1 calc R . . . .
C24B C 0.5903(6) 0.9182(5) 0.0440(4) 0.026(2) Uani 1 1 d . . . . .
H24B H 0.6047 0.9576 0.0135 0.032 Uiso 1 1 calc R . . . .
C22D C 0.2093(5) 0.6650(5) 0.7102(4) 0.020(2) Uani 1 1 d . . . . .
H22D H 0.1905 0.6172 0.7223 0.024 Uiso 1 1 calc R . . . .
C25B C 0.5252(6) 0.8836(5) 0.0382(4) 0.023(2) Uani 1 1 d . . . . .
H25B H 0.4948 0.8986 0.0032 0.028 Uiso 1 1 calc R . . . .
C24D C 0.3211(6) 0.7349(6) 0.6979(4) 0.028(2) Uani 1 1 d . . . . .
H24D H 0.3772 0.7361 0.7002 0.033 Uiso 1 1 calc R . . . .
C26B C 0.5029(5) 0.8272(6) 0.0825(4) 0.021(2) Uani 1 1 d . . . . .
H26B H 0.4580 0.8036 0.0769 0.026 Uiso 1 1 calc R . . . .
C26D C 0.1865(5) 0.7998(6) 0.6754(4) 0.020(2) Uani 1 1 d . . . . .
H26D H 0.1511 0.8465 0.6624 0.025 Uiso 1 1 calc R . . . .
C31B C 0.4201(5) 0.7405(5) 0.1887(4) 0.0137(18) Uani 1 1 d . . . . .
C32D C 0.0291(5) 0.6817(6) 0.8006(4) 0.025(2) Uani 1 1 d . . . . .
H32D H 0.0380 0.6310 0.7967 0.030 Uiso 1 1 calc R . . . .
C32B C 0.3680(5) 0.8080(5) 0.1745(3) 0.0161(19) Uani 1 1 d . . . . .
H32B H 0.3901 0.8540 0.1618 0.019 Uiso 1 1 calc R . . . .
C34D C 0.0031(6) 0.7639(7) 0.8617(5) 0.033(3) Uani 1 1 d . . . . .
H34D H -0.0061 0.7715 0.8984 0.039 Uiso 1 1 calc R . . . .
C33B C 0.2850(5) 0.8130(5) 0.1776(4) 0.019(2) Uani 1 1 d . . . . .
H33B H 0.2526 0.8617 0.1678 0.023 Uiso 1 1 calc R . . . .
C36D C 0.0153(6) 0.8155(6) 0.7619(4) 0.025(2) Uani 1 1 d . . . . .
H36D H 0.0144 0.8591 0.7305 0.031 Uiso 1 1 calc R . . . .
C34B C 0.2489(5) 0.7477(5) 0.1948(4) 0.021(2) Uani 1 1 d . . . . .
H34B H 0.1922 0.7504 0.1952 0.025 Uiso 1 1 calc R . . . .
C42D C -0.0683(5) 0.8357(5) 0.6406(4) 0.0163(19) Uani 1 1 d . . . . .
H42D H -0.0959 0.8200 0.6748 0.020 Uiso 1 1 calc R . . . .
C35B C 0.2990(5) 0.6787(6) 0.2114(4) 0.021(2) Uani 1 1 d . . . . .
H35B H 0.2764 0.6331 0.2252 0.026 Uiso 1 1 calc R . . . .
C44D C -0.0704(6) 0.9166(5) 0.5453(4) 0.029(2) Uani 1 1 d . . . . .
H44D H -0.0967 0.9564 0.5149 0.035 Uiso 1 1 calc R . . . .
C36B C 0.3820(5) 0.6749(6) 0.2083(4) 0.019(2) Uani 1 1 d . . . . .
H36B H 0.4144 0.6263 0.2197 0.023 Uiso 1 1 calc R . . . .
C46D C 0.0450(5) 0.8240(5) 0.5843(4) 0.021(2) Uani 1 1 d . . . . .
H46D H 0.0975 0.8004 0.5791 0.025 Uiso 1 1 calc R . . . .
C41B C 0.5636(5) 0.6550(5) 0.1802(4) 0.0162(19) Uani 1 1 d . . . . .
C13A C 0.0769(6) 0.6241(6) 0.4671(4) 0.034(3) Uani 1 1 d . . . . .
H13A H 0.0491 0.6107 0.5013 0.040 Uiso 1 1 calc R . . . .
B1D B 0.0562(6) 0.7314(6) 0.6892(4) 0.019(2) Uani 1 1 d . . . . .
B1B B 0.5182(6) 0.7373(6) 0.1885(4) 0.017(2) Uani 1 1 d . . . . .
B1A B 0.0236(6) 0.7456(6) 0.3079(5) 0.020(2) Uani 1 1 d . . . . .
B1C B 0.5454(6) 0.7455(6) 0.8047(4) 0.015(2) Uani 1 1 d . . . . .
O2AA O 0.0085(9) 0.8277(9) 0.4553(7) 0.041(4) Uiso 0.5 1 d . . P . .
O5AA O 0.4491(15) 0.1777(14) 1.0434(11) 0.098(8) Uiso 0.5 1 d . . P . .
O3AA O 0.0932(13) 0.6951(12) 0.5331(9) 0.078(6) Uiso 0.5 1 d . . P . .
O1 O 0.0849(8) 0.4951(7) 0.0134(5) 0.024(3) Uiso 0.5 1 d . . P . .
H1 H 0.0391 0.4908 0.0022 0.035 Uiso 0.5 1 calc GR . P . .
C5 C 0.0845(11) 0.4912(10) 0.0717(7) 0.020(4) Uiso 0.5 1 d . . P . .
H5A H 0.0473 0.5343 0.0779 0.030 Uiso 0.5 1 calc GR . P . .
H5B H 0.1387 0.4934 0.0851 0.030 Uiso 0.5 1 calc GR . P . .
H5C H 0.0671 0.4432 0.0926 0.030 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A Cl1A 2.403(2) . ?
Ru1A C1E 2.204(9) . ?
Ru1A C2E 2.240(9) . ?
Ru1A C3E 2.252(9) . ?
Ru1A C4E 2.175(10) . ?
Ru1A C5E 2.183(10) . ?
Ru1A C6E 2.199(9) . ?
Ru1A N1F 2.099(8) . ?
Ru1A C7F 2.034(9) . ?
C1E H1E 0.9500 . ?
C1E C2E 1.423(13) . ?
C1E C6E 1.407(13) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.387(14) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.433(14) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.368(15) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.421(15) . ?
C6E H6E 0.9500 . ?
N1F N2F 1.364(11) . ?
N1F C1F 1.333(13) . ?
N2F C3F 1.361(12) . ?
N2F C4F 1.434(13) . ?
N3F C4F 1.461(13) . ?
N3F C5F 1.382(13) . ?
N3F C7F 1.361(11) . ?
N4F C6F 1.392(12) . ?
N4F C7F 1.348(12) . ?
N4F C8F 1.457(12) . ?
N5F N6F 1.360(11) . ?
N5F C8F 1.462(12) . ?
N5F C11F 1.355(13) . ?
N6F C9F 1.316(13) . ?
C1F H1F 0.9500 . ?
C1F C2F 1.371(14) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.373(15) . ?
C3F H3F 0.9500 . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
C5F H5F 0.9500 . ?
C5F C6F 1.327(14) . ?
C6F H6F 0.9500 . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C9F H9F 0.9500 . ?
C9F C10F 1.388(15) . ?
C10F H10F 0.9500 . ?
C10F C11F 1.354(15) . ?
C11F H11F 0.9500 . ?
Ru1B Cl1B 2.398(2) . ?
Ru1B C1G 2.173(10) . ?
Ru1B C2G 2.247(10) . ?
Ru1B C3G 2.244(10) . ?
Ru1B C4G 2.198(9) . ?
Ru1B C5G 2.208(9) . ?
Ru1B C6G 2.196(8) . ?
Ru1B N1H 2.080(7) . ?
Ru1B C7H 2.029(9) . ?
C1G H1G 0.9500 . ?
C1G C2G 1.447(14) . ?
C1G C6G 1.385(12) . ?
C2G H2G 0.9500 . ?
C2G C3G 1.362(14) . ?
C3G H3G 0.9500 . ?
C3G C4G 1.423(14) . ?
C4G H4G 0.9500 . ?
C4G C5G 1.418(13) . ?
C5G H5G 0.9500 . ?
C5G C6G 1.421(13) . ?
C6G H6G 0.9500 . ?
N1H N2H 1.363(10) . ?
N1H C1H 1.344(11) . ?
N2H C3H 1.346(11) . ?
N2H C4H 1.445(11) . ?
N3H C4H 1.456(11) . ?
N3H C5H 1.368(11) . ?
N3H C7H 1.358(11) . ?
N4H C6H 1.383(11) . ?
N4H C7H 1.339(11) . ?
N4H C8H 1.466(11) . ?
N5H N6H 1.339(10) . ?
N5H C8H 1.462(11) . ?
N5H C11H 1.372(11) . ?
N6H C9H 1.317(12) . ?
C1H H1H 0.9500 . ?
C1H C2H 1.392(13) . ?
C2H H2H 0.9500 . ?
C2H C3H 1.360(14) . ?
C3H H3H 0.9500 . ?
C4H H4HA 0.9900 . ?
C4H H4HB 0.9900 . ?
C5H H5H 0.9500 . ?
C5H C6H 1.342(13) . ?
C6H H6H 0.9500 . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
C9H H9H 0.9500 . ?
C9H C10H 1.418(14) . ?
C10H H10H 0.9500 . ?
C10H C11H 1.355(14) . ?
C11H H11H 0.9500 . ?
Cl1C Ru1D 2.396(2) . ?
Ru1D C1I 2.173(10) . ?
Ru1D C2I 2.235(9) . ?
Ru1D C3I 2.236(9) . ?
Ru1D C4I 2.190(9) . ?
Ru1D C5I 2.207(11) . ?
Ru1D C6I 2.190(12) . ?
Ru1D N1J 2.092(8) . ?
Ru1D C7J 2.042(9) . ?
C1I H1I 0.9500 . ?
C1I C2I 1.393(15) . ?
C1I C6I 1.413(16) . ?
C2I H2I 0.9500 . ?
C2I C3I 1.395(14) . ?
C3I H3I 0.9500 . ?
C3I C4I 1.413(15) . ?
C4I H4I 0.9500 . ?
C4I C5I 1.406(14) . ?
C5I H5I 0.9500 . ?
C5I C6I 1.428(15) . ?
C6I H6I 0.9500 . ?
N1J N2J 1.359(11) . ?
N1J C1J 1.327(14) . ?
N2J C3J 1.350(13) . ?
N2J C4J 1.460(13) . ?
N3J C4J 1.450(12) . ?
N3J C5J 1.368(12) . ?
N3J C7J 1.351(11) . ?
N4J C6J 1.390(12) . ?
N4J C7J 1.352(12) . ?
N4J C8J 1.462(12) . ?
N5J N6J 1.383(12) . ?
N5J C8J 1.451(13) . ?
N5J C11J 1.337(13) . ?
N6J C9J 1.317(14) . ?
C1J H1J 0.9500 . ?
C1J C2J 1.381(15) . ?
C2J H2J 0.9500 . ?
C2J C3J 1.375(16) . ?
C3J H3J 0.9500 . ?
C4J H4JA 0.9900 . ?
C4J H4JB 0.9900 . ?
C5J H5J 0.9500 . ?
C5J C6J 1.336(14) . ?
C6J H6J 0.9500 . ?
C8J H8JA 0.9900 . ?
C8J H8JB 0.9900 . ?
C9J H9J 0.9500 . ?
C9J C10J 1.421(17) . ?
C10J H10J 0.9500 . ?
C10J C11J 1.374(15) . ?
C11J H11J 0.9500 . ?
Ru1C Cl1D 2.392(2) . ?
Ru1C C1K 2.240(9) . ?
Ru1C C2K 2.244(9) . ?
Ru1C C3K 2.173(10) . ?
Ru1C C4K 2.170(9) . ?
Ru1C C5K 2.198(10) . ?
Ru1C C6K 2.201(9) . ?
Ru1C N1L 2.085(8) . ?
Ru1C C7L 2.016(9) . ?
C1K H1K 0.9500 . ?
C1K C2K 1.397(13) . ?
C1K C6K 1.431(13) . ?
C2K H2K 0.9500 . ?
C2K C3K 1.413(14) . ?
C3K H3K 0.9500 . ?
C3K C4K 1.391(13) . ?
C4K H4K 0.9500 . ?
C4K C5K 1.407(13) . ?
C5K H5K 0.9500 . ?
C5K C6K 1.384(14) . ?
C6K H6K 0.9500 . ?
N1L N2L 1.370(10) . ?
N1L C1L 1.310(12) . ?
N2L C3L 1.331(12) . ?
N2L C4L 1.447(12) . ?
N3L C4L 1.466(11) . ?
N3L C5L 1.377(11) . ?
N3L C7L 1.363(11) . ?
N4L C6L 1.380(11) . ?
N4L C7L 1.358(11) . ?
N4L C8L 1.486(11) . ?
N5L N6L 1.349(11) . ?
N5L C8L 1.474(12) . ?
N5L C11L 1.336(12) . ?
N6L C9L 1.335(12) . ?
C1L H1L 0.9500 . ?
C1L C2L 1.382(13) . ?
C2L H2L 0.9500 . ?
C2L C3L 1.361(14) . ?
C3L H3L 0.9500 . ?
C4L H4LA 0.9900 . ?
C4L H4LB 0.9900 . ?
C5L H5L 0.9500 . ?
C5L C6L 1.325(13) . ?
C6L H6L 0.9500 . ?
C8L H8LA 0.9900 . ?
C8L H8LB 0.9900 . ?
C9L H9L 0.9500 . ?
C9L C10L 1.400(14) . ?
C10L H10L 0.9500 . ?
C10L C11L 1.370(14) . ?
C11L H11L 0.9500 . ?
O0AA H0AA 0.8400 . ?
O0AA C4AA 1.398(12) . ?
O1AA H1AA 0.8400 . ?
O1AA C5AA 1.402(13) . ?
C33D H33D 0.9500 . ?
C33D C32D 1.391(13) . ?
C33D C34D 1.359(14) . ?
C45C H45C 0.9500 . ?
C45C C44C 1.361(15) . ?
C45C C46C 1.421(13) . ?
C21D C22D 1.409(12) . ?
C21D C26D 1.403(13) . ?
C21D B1D 1.635(13) . ?
C45B H45B 0.9500 . ?
C45B C44B 1.373(15) . ?
C45B C46B 1.398(13) . ?
C45D H45D 0.9500 . ?
C45D C44D 1.383(13) . ?
C45D C46D 1.384(13) . ?
C21C C22C 1.415(12) . ?
C21C C26C 1.414(12) . ?
C21C B1C 1.631(13) . ?
C13C H13C 0.9500 . ?
C13C C12C 1.394(13) . ?
C13C C14C 1.379(14) . ?
C33C H33C 0.9500 . ?
C33C C32C 1.404(14) . ?
C33C C34C 1.380(15) . ?
C25C H25C 0.9500 . ?
C25C C24C 1.404(13) . ?
C25C C26C 1.375(13) . ?
C11A C12A 1.411(12) . ?
C11A C16A 1.396(12) . ?
C11A B1A 1.637(13) . ?
C41C C42C 1.401(13) . ?
C41C C46C 1.387(13) . ?
C41C B1C 1.626(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.388(13) . ?
C13D H13D 0.9500 . ?
C13D C12D 1.403(13) . ?
C13D C14D 1.373(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.394(13) . ?
C14A C13A 1.381(13) . ?
C25D H25D 0.9500 . ?
C25D C24D 1.397(14) . ?
C25D C26D 1.366(12) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.384(13) . ?
C41D C42D 1.396(12) . ?
C41D C46D 1.409(12) . ?
C41D B1D 1.638(13) . ?
C16A H16A 0.9500 . ?
C43B H43B 0.9500 . ?
C43B C42B 1.380(13) . ?
C43B C44B 1.371(14) . ?
C21A C22A 1.390(13) . ?
C21A C26A 1.406(13) . ?
C21A B1A 1.647(14) . ?
C11C C12C 1.409(13) . ?
C11C C16C 1.390(13) . ?
C11C B1C 1.644(13) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.377(13) . ?
C15C H15C 0.9500 . ?
C15C C14C 1.382(15) . ?
C15C C16C 1.389(13) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.375(14) . ?
C23C H23C 0.9500 . ?
C23C C22C 1.374(13) . ?
C23C C24C 1.377(14) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.376(15) . ?
C31C C32C 1.404(13) . ?
C31C C36C 1.388(13) . ?
C31C B1C 1.646(13) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.397(13) . ?
C35C H35C 0.9500 . ?
C35C C34C 1.374(16) . ?
C35C C36C 1.401(13) . ?
C26A H26A 0.9500 . ?
C43C H43C 0.9500 . ?
C43C C42C 1.379(14) . ?
C43C C44C 1.395(16) . ?
C31A C32A 1.400(13) . ?
C31A C36A 1.399(13) . ?
C31A B1A 1.644(14) . ?
C11D C12D 1.414(13) . ?
C11D C16D 1.394(12) . ?
C11D B1D 1.648(14) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.395(14) . ?
C15D H15D 0.9500 . ?
C15D C14D 1.381(14) . ?
C15D C16D 1.388(13) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.366(15) . ?
C23D H23D 0.9500 . ?
C23D C22D 1.386(12) . ?
C23D C24D 1.365(14) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.381(16) . ?
C31D C32D 1.396(13) . ?
C31D C36D 1.418(13) . ?
C31D B1D 1.651(13) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.373(14) . ?
C35D H35D 0.9500 . ?
C35D C34D 1.390(15) . ?
C35D C36D 1.360(13) . ?
C36A H36A 0.9500 . ?
C43D H43D 0.9500 . ?
C43D C42D 1.394(12) . ?
C43D C44D 1.378(14) . ?
C41A C42A 1.423(12) . ?
C41A C46A 1.411(13) . ?
C41A B1A 1.644(13) . ?
C42B H42B 0.9500 . ?
C42B C41B 1.392(12) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.400(13) . ?
C44B H44B 0.9500 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.385(14) . ?
C46B H46B 0.9500 . ?
C46B C41B 1.412(13) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.374(14) . ?
C12C H12C 0.9500 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.392(13) . ?
C14C H14C 0.9500 . ?
C46A H46A 0.9500 . ?
C16C H16C 0.9500 . ?
C22C H22C 0.9500 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C24C H24C 0.9500 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C26C H26C 0.9500 . ?
C11B C12B 1.420(13) . ?
C11B C16B 1.393(13) . ?
C11B B1B 1.641(13) . ?
C32C H32C 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.395(13) . ?
C34C H34C 0.9500 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.391(16) . ?
C36C H36C 0.9500 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.392(15) . ?
C42C H42C 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.371(13) . ?
C44C H44C 0.9500 . ?
C16B H16B 0.9500 . ?
C46C H46C 0.9500 . ?
C21B C22B 1.408(12) . ?
C21B C26B 1.400(12) . ?
C21B B1B 1.631(13) . ?
C12D H12D 0.9500 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.396(13) . ?
C14D H14D 0.9500 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.374(13) . ?
C16D H16D 0.9500 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.368(13) . ?
C22D H22D 0.9500 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.379(13) . ?
C24D H24D 0.9500 . ?
C26B H26B 0.9500 . ?
C26D H26D 0.9500 . ?
C31B C32B 1.375(12) . ?
C31B C36B 1.417(12) . ?
C31B B1B 1.644(13) . ?
C32D H32D 0.9500 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.389(12) . ?
C34D H34D 0.9500 . ?
C33B H33B 0.9500 . ?
C33B C34B 1.388(13) . ?
C36D H36D 0.9500 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.381(13) . ?
C42D H42D 0.9500 . ?
C35B H35B 0.9500 . ?
C35B C36B 1.390(12) . ?
C44D H44D 0.9500 . ?
C36B H36B 0.9500 . ?
C46D H46D 0.9500 . ?
C41B B1B 1.655(13) . ?
C13A H13A 0.9500 . ?
O1 H1 0.8400 . ?
O1 C5 1.40(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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
_geom_angle_publ_flag
C1E Ru1A Cl1A 94.5(3) . . ?
C1E Ru1A C2E 37.4(3) . . ?
C1E Ru1A C3E 66.7(4) . . ?
C2E Ru1A Cl1A 89.1(3) . . ?
C2E Ru1A C3E 36.0(4) . . ?
C3E Ru1A Cl1A 110.0(3) . . ?
C4E Ru1A Cl1A 146.9(3) . . ?
C4E Ru1A C1E 79.6(4) . . ?
C4E Ru1A C2E 66.4(4) . . ?
C4E Ru1A C3E 37.7(3) . . ?
C4E Ru1A C5E 36.6(4) . . ?
C4E Ru1A C6E 67.2(4) . . ?
C5E Ru1A Cl1A 161.9(3) . . ?
C5E Ru1A C1E 67.6(4) . . ?
C5E Ru1A C2E 78.6(4) . . ?
C5E Ru1A C3E 66.8(4) . . ?
C5E Ru1A C6E 37.8(4) . . ?
C6E Ru1A Cl1A 124.7(3) . . ?
C6E Ru1A C1E 37.3(3) . . ?
C6E Ru1A C2E 66.7(3) . . ?
C6E Ru1A C3E 79.1(3) . . ?
N1F Ru1A Cl1A 85.4(2) . . ?
N1F Ru1A C1E 162.7(3) . . ?
N1F Ru1A C2E 125.4(3) . . ?
N1F Ru1A C3E 97.0(3) . . ?
N1F Ru1A C4E 91.0(3) . . ?
N1F Ru1A C5E 112.5(4) . . ?
N1F Ru1A C6E 149.3(3) . . ?
C7F Ru1A Cl1A 89.0(3) . . ?
C7F Ru1A C1E 114.3(4) . . ?
C7F Ru1A C2E 151.2(4) . . ?
C7F Ru1A C3E 161.0(4) . . ?
C7F Ru1A C4E 123.3(4) . . ?
C7F Ru1A C5E 95.5(4) . . ?
C7F Ru1A C6E 91.2(3) . . ?
C7F Ru1A N1F 83.0(3) . . ?
Ru1A C1E H1E 127.8 . . ?
C2E C1E Ru1A 72.7(5) . . ?
C2E C1E H1E 120.4 . . ?
C6E C1E Ru1A 71.2(5) . . ?
C6E C1E H1E 120.4 . . ?
C6E C1E C2E 119.2(9) . . ?
Ru1A C2E H2E 131.1 . . ?
C1E C2E Ru1A 69.9(5) . . ?
C1E C2E H2E 119.3 . . ?
C3E C2E Ru1A 72.5(5) . . ?
C3E C2E C1E 121.4(9) . . ?
C3E C2E H2E 119.3 . . ?
Ru1A C3E H3E 131.9 . . ?
C2E C3E Ru1A 71.6(5) . . ?
C2E C3E H3E 121.0 . . ?
C2E C3E C4E 118.1(9) . . ?
C4E C3E Ru1A 68.3(5) . . ?
C4E C3E H3E 121.0 . . ?
Ru1A C4E H4E 126.6 . . ?
C3E C4E Ru1A 74.0(6) . . ?
C3E C4E H4E 119.3 . . ?
C5E C4E Ru1A 72.0(6) . . ?
C5E C4E C3E 121.4(10) . . ?
C5E C4E H4E 119.3 . . ?
Ru1A C5E H5E 129.5 . . ?
C4E C5E Ru1A 71.4(6) . . ?
C4E C5E H5E 119.8 . . ?
C4E C5E C6E 120.3(9) . . ?
C6E C5E Ru1A 71.7(5) . . ?
C6E C5E H5E 119.8 . . ?
Ru1A C6E H6E 130.2 . . ?
C1E C6E Ru1A 71.6(5) . . ?
C1E C6E C5E 119.4(9) . . ?
C1E C6E H6E 120.3 . . ?
C5E C6E Ru1A 70.5(6) . . ?
C5E C6E H6E 120.3 . . ?
N2F N1F Ru1A 122.0(6) . . ?
C1F N1F Ru1A 132.6(7) . . ?
C1F N1F N2F 105.3(8) . . ?
N1F N2F C4F 120.9(8) . . ?
C3F N2F N1F 110.0(8) . . ?
C3F N2F C4F 129.1(9) . . ?
C5F N3F C4F 126.9(8) . . ?
C7F N3F C4F 122.3(8) . . ?
C7F N3F C5F 110.9(8) . . ?
C6F N4F C8F 123.7(8) . . ?
C7F N4F C6F 110.7(8) . . ?
C7F N4F C8F 125.4(8) . . ?
N6F N5F C8F 119.7(8) . . ?
C11F N5F N6F 112.7(8) . . ?
C11F N5F C8F 127.5(8) . . ?
C9F N6F N5F 103.7(8) . . ?
N1F C1F H1F 124.0 . . ?
N1F C1F C2F 111.9(10) . . ?
C2F C1F H1F 124.0 . . ?
C1F C2F H2F 127.4 . . ?
C1F C2F C3F 105.2(9) . . ?
C3F C2F H2F 127.4 . . ?
N2F C3F C2F 107.5(9) . . ?
N2F C3F H3F 126.2 . . ?
C2F C3F H3F 126.2 . . ?
N2F C4F N3F 109.2(8) . . ?
N2F C4F H4FA 109.8 . . ?
N2F C4F H4FB 109.8 . . ?
N3F C4F H4FA 109.8 . . ?
N3F C4F H4FB 109.8 . . ?
H4FA C4F H4FB 108.3 . . ?
N3F C5F H5F 126.5 . . ?
C6F C5F N3F 107.0(9) . . ?
C6F C5F H5F 126.5 . . ?
N4F C6F H6F 126.4 . . ?
C5F C6F N4F 107.1(9) . . ?
C5F C6F H6F 126.4 . . ?
N3F C7F Ru1A 122.2(7) . . ?
N4F C7F Ru1A 133.5(7) . . ?
N4F C7F N3F 104.3(8) . . ?
N4F C8F N5F 110.2(7) . . ?
N4F C8F H8FA 109.6 . . ?
N4F C8F H8FB 109.6 . . ?
N5F C8F H8FA 109.6 . . ?
N5F C8F H8FB 109.6 . . ?
H8FA C8F H8FB 108.1 . . ?
N6F C9F H9F 124.1 . . ?
N6F C9F C10F 111.9(10) . . ?
C10F C9F H9F 124.1 . . ?
C9F C10F H10F 126.9 . . ?
C11F C10F C9F 106.3(10) . . ?
C11F C10F H10F 126.9 . . ?
N5F C11F H11F 127.3 . . ?
C10F C11F N5F 105.4(10) . . ?
C10F C11F H11F 127.3 . . ?
C1G Ru1B Cl1B 150.6(2) . . ?
C1G Ru1B C2G 38.2(4) . . ?
C1G Ru1B C3G 66.5(4) . . ?
C1G Ru1B C4G 79.9(4) . . ?
C1G Ru1B C5G 67.2(3) . . ?
C1G Ru1B C6G 37.0(3) . . ?
C2G Ru1B Cl1B 113.3(3) . . ?
C3G Ru1B Cl1B 91.9(3) . . ?
C3G Ru1B C2G 35.3(4) . . ?
C4G Ru1B Cl1B 95.0(3) . . ?
C4G Ru1B C2G 66.2(4) . . ?
C4G Ru1B C3G 37.3(4) . . ?
C4G Ru1B C5G 37.6(3) . . ?
C5G Ru1B Cl1B 123.9(2) . . ?
C5G Ru1B C2G 78.8(3) . . ?
C5G Ru1B C3G 66.8(3) . . ?
C6G Ru1B Cl1B 161.5(3) . . ?
C6G Ru1B C2G 67.3(4) . . ?
C6G Ru1B C3G 78.8(3) . . ?
C6G Ru1B C4G 67.9(3) . . ?
C6G Ru1B C5G 37.6(3) . . ?
N1H Ru1B Cl1B 85.1(2) . . ?
N1H Ru1B C1G 90.0(3) . . ?
N1H Ru1B C2G 95.0(3) . . ?
N1H Ru1B C3G 122.3(3) . . ?
N1H Ru1B C4G 159.6(3) . . ?
N1H Ru1B C5G 150.6(3) . . ?
N1H Ru1B C6G 113.5(3) . . ?
C7H Ru1B Cl1B 87.7(2) . . ?
C7H Ru1B C1G 120.7(3) . . ?
C7H Ru1B C2G 158.9(4) . . ?
C7H Ru1B C3G 152.9(4) . . ?
C7H Ru1B C4G 115.7(3) . . ?
C7H Ru1B C5G 91.1(3) . . ?
C7H Ru1B C6G 93.4(3) . . ?
C7H Ru1B N1H 84.7(3) . . ?
Ru1B C1G H1G 126.1 . . ?
C2G C1G Ru1B 73.7(6) . . ?
C2G C1G H1G 119.7 . . ?
C6G C1G Ru1B 72.4(5) . . ?
C6G C1G H1G 119.7 . . ?
C6G C1G C2G 120.7(9) . . ?
Ru1B C2G H2G 132.0 . . ?
C1G C2G Ru1B 68.1(5) . . ?
C1G C2G H2G 120.5 . . ?
C3G C2G Ru1B 72.2(6) . . ?
C3G C2G C1G 119.1(9) . . ?
C3G C2G H2G 120.5 . . ?
Ru1B C3G H3G 131.6 . . ?
C2G C3G Ru1B 72.5(6) . . ?
C2G C3G H3G 119.3 . . ?
C2G C3G C4G 121.4(9) . . ?
C4G C3G Ru1B 69.6(5) . . ?
C4G C3G H3G 119.3 . . ?
Ru1B C4G H4G 126.8 . . ?
C3G C4G Ru1B 73.1(5) . . ?
C3G C4G H4G 120.4 . . ?
C5G C4G Ru1B 71.6(5) . . ?
C5G C4G C3G 119.3(9) . . ?
C5G C4G H4G 120.4 . . ?
Ru1B C5G H5G 130.9 . . ?
C4G C5G Ru1B 70.8(5) . . ?
C4G C5G H5G 120.2 . . ?
C4G C5G C6G 119.6(8) . . ?
C6G C5G Ru1B 70.7(5) . . ?
C6G C5G H5G 120.2 . . ?
Ru1B C6G H6G 130.1 . . ?
C1G C6G Ru1B 70.6(5) . . ?
C1G C6G C5G 119.6(8) . . ?
C1G C6G H6G 120.2 . . ?
C5G C6G Ru1B 71.6(5) . . ?
C5G C6G H6G 120.2 . . ?
N2H N1H Ru1B 123.8(5) . . ?
C1H N1H Ru1B 130.6(6) . . ?
C1H N1H N2H 105.4(7) . . ?
N1H N2H C4H 119.3(7) . . ?
C3H N2H N1H 110.6(7) . . ?
C3H N2H C4H 129.3(8) . . ?
C5H N3H C4H 126.5(7) . . ?
C7H N3H C4H 121.5(7) . . ?
C7H N3H C5H 111.9(7) . . ?
C6H N4H C8H 122.9(8) . . ?
C7H N4H C6H 111.6(8) . . ?
C7H N4H C8H 125.4(8) . . ?
N6H N5H C8H 122.0(7) . . ?
N6H N5H C11H 113.4(7) . . ?
C11H N5H C8H 124.6(8) . . ?
C9H N6H N5H 104.1(8) . . ?
N1H C1H H1H 124.8 . . ?
N1H C1H C2H 110.3(8) . . ?
C2H C1H H1H 124.8 . . ?
C1H C2H H2H 127.1 . . ?
C3H C2H C1H 105.7(8) . . ?
C3H C2H H2H 127.1 . . ?
N2H C3H C2H 108.0(8) . . ?
N2H C3H H3H 126.0 . . ?
C2H C3H H3H 126.0 . . ?
N2H C4H N3H 110.3(7) . . ?
N2H C4H H4HA 109.6 . . ?
N2H C4H H4HB 109.6 . . ?
N3H C4H H4HA 109.6 . . ?
N3H C4H H4HB 109.6 . . ?
H4HA C4H H4HB 108.1 . . ?
N3H C5H H5H 126.9 . . ?
C6H C5H N3H 106.3(8) . . ?
C6H C5H H5H 126.9 . . ?
N4H C6H H6H 126.7 . . ?
C5H C6H N4H 106.5(8) . . ?
C5H C6H H6H 126.7 . . ?
N3H C7H Ru1B 123.7(6) . . ?
N4H C7H Ru1B 132.7(6) . . ?
N4H C7H N3H 103.6(7) . . ?
N4H C8H H8HA 109.6 . . ?
N4H C8H H8HB 109.6 . . ?
N5H C8H N4H 110.4(7) . . ?
N5H C8H H8HA 109.6 . . ?
N5H C8H H8HB 109.6 . . ?
H8HA C8H H8HB 108.1 . . ?
N6H C9H H9H 124.1 . . ?
N6H C9H C10H 111.7(9) . . ?
C10H C9H H9H 124.1 . . ?
C9H C10H H10H 127.4 . . ?
C11H C10H C9H 105.3(9) . . ?
C11H C10H H10H 127.4 . . ?
N5H C11H H11H 127.3 . . ?
C10H C11H N5H 105.4(9) . . ?
C10H C11H H11H 127.3 . . ?
C1I Ru1D Cl1C 145.3(4) . . ?
C1I Ru1D C2I 36.8(4) . . ?
C1I Ru1D C3I 66.4(4) . . ?
C1I Ru1D C4I 79.5(4) . . ?
C1I Ru1D C5I 68.1(4) . . ?
C1I Ru1D C6I 37.8(4) . . ?
C2I Ru1D Cl1C 109.5(3) . . ?
C2I Ru1D C3I 36.4(4) . . ?
C3I Ru1D Cl1C 88.3(3) . . ?
C4I Ru1D Cl1C 95.0(3) . . ?
C4I Ru1D C2I 66.5(4) . . ?
C4I Ru1D C3I 37.2(4) . . ?
C4I Ru1D C5I 37.3(4) . . ?
C5I Ru1D Cl1C 125.1(3) . . ?
C5I Ru1D C2I 79.3(4) . . ?
C5I Ru1D C3I 67.2(4) . . ?
C6I Ru1D Cl1C 162.3(3) . . ?
C6I Ru1D C2I 67.1(4) . . ?
C6I Ru1D C3I 79.3(4) . . ?
C6I Ru1D C4I 67.6(4) . . ?
C6I Ru1D C5I 37.9(4) . . ?
N1J Ru1D Cl1C 85.4(2) . . ?
N1J Ru1D C1I 89.9(4) . . ?
N1J Ru1D C2I 96.3(4) . . ?
N1J Ru1D C3I 124.9(4) . . ?
N1J Ru1D C4I 161.9(4) . . ?
N1J Ru1D C5I 149.0(4) . . ?
N1J Ru1D C6I 112.0(4) . . ?
C7J Ru1D Cl1C 88.9(3) . . ?
C7J Ru1D C1I 124.7(4) . . ?
C7J Ru1D C2I 161.4(4) . . ?
C7J Ru1D C3I 151.4(4) . . ?
C7J Ru1D C4I 114.9(4) . . ?
C7J Ru1D C5I 91.6(4) . . ?
C7J Ru1D C6I 95.8(4) . . ?
C7J Ru1D N1J 83.2(3) . . ?
Ru1D C1I H1I 126.8 . . ?
C2I C1I Ru1D 74.0(6) . . ?
C2I C1I H1I 119.4 . . ?
C2I C1I C6I 121.2(10) . . ?
C6I C1I Ru1D 71.8(6) . . ?
C6I C1I H1I 119.4 . . ?
Ru1D C2I H2I 131.9 . . ?
C1I C2I Ru1D 69.2(6) . . ?
C1I C2I H2I 120.0 . . ?
C1I C2I C3I 120.1(10) . . ?
C3I C2I Ru1D 71.9(5) . . ?
C3I C2I H2I 120.0 . . ?
Ru1D C3I H3I 131.0 . . ?
C2I C3I Ru1D 71.8(6) . . ?
C2I C3I H3I 120.3 . . ?
C2I C3I C4I 119.5(10) . . ?
C4I C3I Ru1D 69.6(5) . . ?
C4I C3I H3I 120.3 . . ?
Ru1D C4I H4I 127.8 . . ?
C3I C4I Ru1D 73.1(6) . . ?
C3I C4I H4I 119.3 . . ?
C5I C4I Ru1D 72.0(6) . . ?
C5I C4I C3I 121.4(10) . . ?
C5I C4I H4I 119.3 . . ?
Ru1D C5I H5I 130.6 . . ?
C4I C5I Ru1D 70.7(6) . . ?
C4I C5I H5I 120.8 . . ?
C4I C5I C6I 118.5(11) . . ?
C6I C5I Ru1D 70.4(6) . . ?
C6I C5I H5I 120.8 . . ?
Ru1D C6I H6I 129.9 . . ?
C1I C6I Ru1D 70.5(6) . . ?
C1I C6I C5I 119.3(10) . . ?
C1I C6I H6I 120.4 . . ?
C5I C6I Ru1D 71.7(6) . . ?
C5I C6I H6I 120.4 . . ?
N2J N1J Ru1D 122.9(7) . . ?
C1J N1J Ru1D 132.4(7) . . ?
C1J N1J N2J 104.7(8) . . ?
N1J N2J C4J 119.8(8) . . ?
C3J N2J N1J 111.2(9) . . ?
C3J N2J C4J 129.0(9) . . ?
C5J N3J C4J 125.6(8) . . ?
C7J N3J C4J 122.5(8) . . ?
C7J N3J C5J 111.9(8) . . ?
C6J N4J C8J 124.1(8) . . ?
C7J N4J C6J 110.4(8) . . ?
C7J N4J C8J 125.4(8) . . ?
N6J N5J C8J 119.6(9) . . ?
C11J N5J N6J 111.7(9) . . ?
C11J N5J C8J 128.8(9) . . ?
C9J N6J N5J 103.8(10) . . ?
N1J C1J H1J 123.9 . . ?
N1J C1J C2J 112.2(10) . . ?
C2J C1J H1J 123.9 . . ?
C1J C2J H2J 127.6 . . ?
C3J C2J C1J 104.8(10) . . ?
C3J C2J H2J 127.6 . . ?
N2J C3J C2J 107.2(10) . . ?
N2J C3J H3J 126.4 . . ?
C2J C3J H3J 126.4 . . ?
N2J C4J H4JA 109.7 . . ?
N2J C4J H4JB 109.7 . . ?
N3J C4J N2J 109.6(7) . . ?
N3J C4J H4JA 109.7 . . ?
N3J C4J H4JB 109.7 . . ?
H4JA C4J H4JB 108.2 . . ?
N3J C5J H5J 126.7 . . ?
C6J C5J N3J 106.5(8) . . ?
C6J C5J H5J 126.7 . . ?
N4J C6J H6J 126.5 . . ?
C5J C6J N4J 107.0(9) . . ?
C5J C6J H6J 126.5 . . ?
N3J C7J Ru1D 122.3(7) . . ?
N3J C7J N4J 104.1(8) . . ?
N4J C7J Ru1D 133.6(7) . . ?
N4J C8J H8JA 109.6 . . ?
N4J C8J H8JB 109.6 . . ?
N5J C8J N4J 110.5(8) . . ?
N5J C8J H8JA 109.6 . . ?
N5J C8J H8JB 109.6 . . ?
H8JA C8J H8JB 108.1 . . ?
N6J C9J H9J 123.6 . . ?
N6J C9J C10J 112.8(11) . . ?
C10J C9J H9J 123.6 . . ?
C9J C10J H10J 128.4 . . ?
C11J C10J C9J 103.3(10) . . ?
C11J C10J H10J 128.4 . . ?
N5J C11J C10J 108.4(11) . . ?
N5J C11J H11J 125.8 . . ?
C10J C11J H11J 125.8 . . ?
C1K Ru1C Cl1D 91.4(3) . . ?
C1K Ru1C C2K 36.3(3) . . ?
C2K Ru1C Cl1D 114.8(3) . . ?
C3K Ru1C Cl1D 151.4(3) . . ?
C3K Ru1C C1K 66.8(3) . . ?
C3K Ru1C C2K 37.3(4) . . ?
C3K Ru1C C5K 67.8(4) . . ?
C3K Ru1C C6K 80.3(4) . . ?
C4K Ru1C Cl1D 159.2(3) . . ?
C4K Ru1C C1K 78.4(3) . . ?
C4K Ru1C C2K 66.4(4) . . ?
C4K Ru1C C3K 37.4(3) . . ?
C4K Ru1C C5K 37.6(3) . . ?
C4K Ru1C C6K 67.1(4) . . ?
C5K Ru1C Cl1D 121.7(3) . . ?
C5K Ru1C C1K 66.3(3) . . ?
C5K Ru1C C2K 78.5(3) . . ?
C5K Ru1C C6K 36.7(4) . . ?
C6K Ru1C Cl1D 93.7(3) . . ?
C6K Ru1C C1K 37.6(3) . . ?
C6K Ru1C C2K 67.0(3) . . ?
N1L Ru1C Cl1D 84.5(2) . . ?
N1L Ru1C C1K 120.0(3) . . ?
N1L Ru1C C2K 93.4(3) . . ?
N1L Ru1C C3K 90.6(3) . . ?
N1L Ru1C C4K 116.3(3) . . ?
N1L Ru1C C5K 153.7(3) . . ?
N1L Ru1C C6K 157.5(3) . . ?
C7L Ru1C Cl1D 86.9(2) . . ?
C7L Ru1C C1K 155.2(3) . . ?
C7L Ru1C C2K 157.9(4) . . ?
C7L Ru1C C3K 120.7(3) . . ?
C7L Ru1C C4K 94.8(3) . . ?
C7L Ru1C C5K 93.7(3) . . ?
C7L Ru1C C6K 117.8(3) . . ?
C7L Ru1C N1L 84.5(3) . . ?
Ru1C C1K H1K 131.1 . . ?
C2K C1K Ru1C 72.0(5) . . ?
C2K C1K H1K 119.9 . . ?
C2K C1K C6K 120.3(9) . . ?
C6K C1K Ru1C 69.7(5) . . ?
C6K C1K H1K 119.9 . . ?
Ru1C C2K H2K 132.6 . . ?
C1K C2K Ru1C 71.7(5) . . ?
C1K C2K H2K 120.1 . . ?
C1K C2K C3K 119.9(9) . . ?
C3K C2K Ru1C 68.6(5) . . ?
C3K C2K H2K 120.1 . . ?
Ru1C C3K H3K 126.0 . . ?
C2K C3K Ru1C 74.1(5) . . ?
C2K C3K H3K 120.4 . . ?
C4K C3K Ru1C 71.2(5) . . ?
C4K C3K C2K 119.1(9) . . ?
C4K C3K H3K 120.4 . . ?
Ru1C C4K H4K 129.4 . . ?
C3K C4K Ru1C 71.4(6) . . ?
C3K C4K H4K 119.4 . . ?
C3K C4K C5K 121.3(9) . . ?
C5K C4K Ru1C 72.3(5) . . ?
C5K C4K H4K 119.4 . . ?
Ru1C C5K H5K 130.7 . . ?
C4K C5K Ru1C 70.1(5) . . ?
C4K C5K H5K 120.0 . . ?
C6K C5K Ru1C 71.8(6) . . ?
C6K C5K C4K 120.0(9) . . ?
C6K C5K H5K 120.0 . . ?
Ru1C C6K H6K 127.4 . . ?
C1K C6K Ru1C 72.7(5) . . ?
C1K C6K H6K 120.4 . . ?
C5K C6K Ru1C 71.5(5) . . ?
C5K C6K C1K 119.2(9) . . ?
C5K C6K H6K 120.4 . . ?
N2L N1L Ru1C 124.1(6) . . ?
C1L N1L Ru1C 130.7(6) . . ?
C1L N1L N2L 105.1(8) . . ?
N1L N2L C4L 118.9(7) . . ?
C3L N2L N1L 110.4(8) . . ?
C3L N2L C4L 130.4(8) . . ?
C5L N3L C4L 127.4(7) . . ?
C7L N3L C4L 121.3(7) . . ?
C7L N3L C5L 111.3(7) . . ?
C6L N4L C8L 123.4(8) . . ?
C7L N4L C6L 111.4(7) . . ?
C7L N4L C8L 125.1(8) . . ?
N6L N5L C8L 122.1(8) . . ?
C11L N5L N6L 113.1(8) . . ?
C11L N5L C8L 124.8(9) . . ?
C9L N6L N5L 103.4(8) . . ?
N1L C1L H1L 124.2 . . ?
N1L C1L C2L 111.6(9) . . ?
C2L C1L H1L 124.2 . . ?
C1L C2L H2L 127.5 . . ?
C3L C2L C1L 105.0(9) . . ?
C3L C2L H2L 127.5 . . ?
N2L C3L C2L 107.9(8) . . ?
N2L C3L H3L 126.0 . . ?
C2L C3L H3L 126.0 . . ?
N2L C4L N3L 110.3(7) . . ?
N2L C4L H4LA 109.6 . . ?
N2L C4L H4LB 109.6 . . ?
N3L C4L H4LA 109.6 . . ?
N3L C4L H4LB 109.6 . . ?
H4LA C4L H4LB 108.1 . . ?
N3L C5L H5L 126.5 . . ?
C6L C5L N3L 107.1(8) . . ?
C6L C5L H5L 126.5 . . ?
N4L C6L H6L 126.5 . . ?
C5L C6L N4L 107.0(8) . . ?
C5L C6L H6L 126.5 . . ?
N3L C7L Ru1C 124.1(6) . . ?
N4L C7L Ru1C 132.7(6) . . ?
N4L C7L N3L 103.2(7) . . ?
N4L C8L H8LA 109.7 . . ?
N4L C8L H8LB 109.7 . . ?
N5L C8L N4L 109.8(7) . . ?
N5L C8L H8LA 109.7 . . ?
N5L C8L H8LB 109.7 . . ?
H8LA C8L H8LB 108.2 . . ?
N6L C9L H9L 123.9 . . ?
N6L C9L C10L 112.2(8) . . ?
C10L C9L H9L 123.9 . . ?
C9L C10L H10L 128.0 . . ?
C11L C10L C9L 104.0(9) . . ?
C11L C10L H10L 128.0 . . ?
N5L C11L C10L 107.2(9) . . ?
N5L C11L H11L 126.4 . . ?
C10L C11L H11L 126.4 . . ?
C4AA O0AA H0AA 109.5 . . ?
C5AA O1AA H1AA 109.5 . . ?
C32D C33D H33D 119.9 . . ?
C34D C33D H33D 119.9 . . ?
C34D C33D C32D 120.1(10) . . ?
C44C C45C H45C 120.0 . . ?
C44C C45C C46C 120.0(10) . . ?
C46C C45C H45C 120.0 . . ?
C22D C21D B1D 123.0(8) . . ?
C26D C21D C22D 115.0(8) . . ?
C26D C21D B1D 121.8(8) . . ?
C44B C45B H45B 120.0 . . ?
C44B C45B C46B 119.9(9) . . ?
C46B C45B H45B 120.0 . . ?
C44D C45D H45D 119.6 . . ?
C44D C45D C46D 120.8(9) . . ?
C46D C45D H45D 119.6 . . ?
C22C C21C B1C 124.1(8) . . ?
C26C C21C C22C 113.4(8) . . ?
C26C C21C B1C 122.3(8) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C H13C 119.9 . . ?
C14C C13C C12C 120.1(9) . . ?
C32C C33C H33C 119.9 . . ?
C34C C33C H33C 119.9 . . ?
C34C C33C C32C 120.2(10) . . ?
C24C C25C H25C 119.8 . . ?
C26C C25C H25C 119.8 . . ?
C26C C25C C24C 120.4(9) . . ?
C12A C11A B1A 122.5(8) . . ?
C16A C11A C12A 114.9(8) . . ?
C16A C11A B1A 122.3(8) . . ?
C42C C41C B1C 120.3(8) . . ?
C46C C41C C42C 114.9(8) . . ?
C46C C41C B1C 124.5(8) . . ?
C11A C12A H12A 118.6 . . ?
C13A C12A C11A 122.9(9) . . ?
C13A C12A H12A 118.6 . . ?
C12D C13D H13D 119.8 . . ?
C14D C13D H13D 119.8 . . ?
C14D C13D C12D 120.4(9) . . ?
C15A C14A H14A 121.2 . . ?
C13A C14A H14A 121.2 . . ?
C13A C14A C15A 117.5(9) . . ?
C24D C25D H25D 119.9 . . ?
C26D C25D H25D 119.9 . . ?
C26D C25D C24D 120.3(10) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A C14A 121.5(8) . . ?
C16A C15A H15A 119.2 . . ?
C42D C41D C46D 115.0(8) . . ?
C42D C41D B1D 123.1(8) . . ?
C46D C41D B1D 121.7(8) . . ?
C11A C16A H16A 118.8 . . ?
C15A C16A C11A 122.4(9) . . ?
C15A C16A H16A 118.8 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C44B C43B C42B 119.9(9) . . ?
C22A C21A C26A 114.4(8) . . ?
C22A C21A B1A 125.4(8) . . ?
C26A C21A B1A 119.6(8) . . ?
C12C C11C B1C 122.9(8) . . ?
C16C C11C C12C 113.2(8) . . ?
C16C C11C B1C 123.5(8) . . ?
C21A C22A H22A 118.7 . . ?
C23A C22A C21A 122.7(9) . . ?
C23A C22A H22A 118.7 . . ?
C14C C15C H15C 119.8 . . ?
C14C C15C C16C 120.3(10) . . ?
C16C C15C H15C 119.8 . . ?
C22A C23A H23A 119.3 . . ?
C24A C23A C22A 121.4(10) . . ?
C24A C23A H23A 119.3 . . ?
C22C C23C H23C 119.5 . . ?
C22C C23C C24C 121.1(9) . . ?
C24C C23C H23C 119.5 . . ?
C23A C24A H24A 120.6 . . ?
C23A C24A C25A 118.9(9) . . ?
C25A C24A H24A 120.6 . . ?
C32C C31C B1C 120.3(8) . . ?
C36C C31C C32C 115.4(8) . . ?
C36C C31C B1C 124.3(8) . . ?
C24A C25A H25A 120.5 . . ?
C24A C25A C26A 119.0(9) . . ?
C26A C25A H25A 120.5 . . ?
C34C C35C H35C 119.9 . . ?
C34C C35C C36C 120.2(10) . . ?
C36C C35C H35C 119.9 . . ?
C21A C26A H26A 118.2 . . ?
C25A C26A C21A 123.7(9) . . ?
C25A C26A H26A 118.2 . . ?
C42C C43C H43C 120.2 . . ?
C42C C43C C44C 119.6(10) . . ?
C44C C43C H43C 120.2 . . ?
C32A C31A B1A 124.1(8) . . ?
C36A C31A C32A 114.5(9) . . ?
C36A C31A B1A 121.3(8) . . ?
C12D C11D B1D 121.9(8) . . ?
C16D C11D C12D 115.1(8) . . ?
C16D C11D B1D 122.8(8) . . ?
C31A C32A H32A 118.8 . . ?
C33A C32A C31A 122.4(10) . . ?
C33A C32A H32A 118.8 . . ?
C14D C15D H15D 119.8 . . ?
C14D C15D C16D 120.4(9) . . ?
C16D C15D H15D 119.8 . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A C32A 120.5(10) . . ?
C34A C33A H33A 119.7 . . ?
C22D C23D H23D 119.2 . . ?
C24D C23D H23D 119.2 . . ?
C24D C23D C22D 121.6(9) . . ?
C33A C34A H34A 120.5 . . ?
C33A C34A C35A 119.0(10) . . ?
C35A C34A H34A 120.5 . . ?
C32D C31D C36D 114.7(8) . . ?
C32D C31D B1D 123.9(8) . . ?
C36D C31D B1D 120.9(8) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 119.9(10) . . ?
C36A C35A H35A 120.0 . . ?
C34D C35D H35D 119.7 . . ?
C36D C35D H35D 119.7 . . ?
C36D C35D C34D 120.6(10) . . ?
C31A C36A H36A 118.2 . . ?
C35A C36A C31A 123.6(10) . . ?
C35A C36A H36A 118.2 . . ?
C42D C43D H43D 119.8 . . ?
C44D C43D H43D 119.8 . . ?
C44D C43D C42D 120.5(9) . . ?
C42A C41A B1A 122.8(8) . . ?
C46A C41A C42A 114.2(8) . . ?
C46A C41A B1A 122.4(8) . . ?
C43B C42B H42B 118.5 . . ?
C43B C42B C41B 122.9(9) . . ?
C41B C42B H42B 118.5 . . ?
C41A C42A H42A 118.7 . . ?
C43A C42A C41A 122.6(9) . . ?
C43A C42A H42A 118.7 . . ?
C45B C44B H44B 120.1 . . ?
C43B C44B C45B 119.9(9) . . ?
C43B C44B H44B 120.1 . . ?
C42A C43A H43A 119.5 . . ?
C44A C43A C42A 120.9(9) . . ?
C44A C43A H43A 119.5 . . ?
C45B C46B H46B 119.2 . . ?
C45B C46B C41B 121.5(9) . . ?
C41B C46B H46B 119.3 . . ?
C43A C44A H44A 121.1 . . ?
C45A C44A C43A 117.8(9) . . ?
C45A C44A H44A 121.1 . . ?
C13C C12C C11C 123.8(9) . . ?
C13C C12C H12C 118.1 . . ?
C11C C12C H12C 118.1 . . ?
C44A C45A H45A 119.0 . . ?
C44A C45A C46A 122.0(9) . . ?
C46A C45A H45A 119.0 . . ?
C13C C14C C15C 118.2(9) . . ?
C13C C14C H14C 120.9 . . ?
C15C C14C H14C 120.9 . . ?
C41A C46A H46A 118.8 . . ?
C45A C46A C41A 122.5(9) . . ?
C45A C46A H46A 118.8 . . ?
C11C C16C H16C 117.8 . . ?
C15C C16C C11C 124.3(10) . . ?
C15C C16C H16C 117.8 . . ?
C21C C22C H22C 118.2 . . ?
C23C C22C C21C 123.6(9) . . ?
C23C C22C H22C 118.2 . . ?
O0AA C4AA H4AA 109.5 . . ?
O0AA C4AA H4AB 109.5 . . ?
O0AA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C25C C24C H24C 121.1 . . ?
C23C C24C C25C 117.8(9) . . ?
C23C C24C H24C 121.1 . . ?
O1AA C5AA H5AA 109.5 . . ?
O1AA C5AA H5AB 109.5 . . ?
O1AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C21C C26C H26C 118.2 . . ?
C25C C26C C21C 123.6(9) . . ?
C25C C26C H26C 118.2 . . ?
C12B C11B B1B 122.9(8) . . ?
C16B C11B C12B 114.5(8) . . ?
C16B C11B B1B 122.2(8) . . ?
C33C C32C C31C 122.2(9) . . ?
C33C C32C H32C 118.9 . . ?
C31C C32C H32C 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C13B C12B C11B 122.2(9) . . ?
C13B C12B H12B 118.9 . . ?
C33C C34C H34C 120.5 . . ?
C35C C34C C33C 119.0(9) . . ?
C35C C34C H34C 120.5 . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B C12B 120.2(10) . . ?
C14B C13B H13B 119.9 . . ?
C31C C36C C35C 122.9(9) . . ?
C31C C36C H36C 118.5 . . ?
C35C C36C H36C 118.5 . . ?
C13B C14B H14B 120.7 . . ?
C13B C14B C15B 118.7(9) . . ?
C15B C14B H14B 120.7 . . ?
C41C C42C H42C 118.1 . . ?
C43C C42C C41C 123.7(10) . . ?
C43C C42C H42C 118.1 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B C14B 119.9(10) . . ?
C16B C15B H15B 120.0 . . ?
C45C C44C C43C 119.3(10) . . ?
C45C C44C H44C 120.4 . . ?
C43C C44C H44C 120.4 . . ?
C11B C16B H16B 117.8 . . ?
C15B C16B C11B 124.4(9) . . ?
C15B C16B H16B 117.8 . . ?
C45C C46C H46C 118.8 . . ?
C41C C46C C45C 122.5(9) . . ?
C41C C46C H46C 118.8 . . ?
C22B C21B B1B 121.7(7) . . ?
C26B C21B C22B 115.2(8) . . ?
C26B C21B B1B 123.1(8) . . ?
C13D C12D C11D 121.9(8) . . ?
C13D C12D H12D 119.0 . . ?
C11D C12D H12D 119.0 . . ?
C21B C22B H22B 118.9 . . ?
C23B C22B C21B 122.1(9) . . ?
C23B C22B H22B 118.9 . . ?
C13D C14D C15D 119.0(9) . . ?
C13D C14D H14D 120.5 . . ?
C15D C14D H14D 120.5 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0(9) . . ?
C24B C23B H23B 120.0 . . ?
C11D C16D H16D 118.5 . . ?
C15D C16D C11D 123.0(9) . . ?
C15D C16D H16D 118.5 . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B C23B 119.3(9) . . ?
C25B C24B H24B 120.4 . . ?
C21D C22D H22D 119.2 . . ?
C23D C22D C21D 121.7(9) . . ?
C23D C22D H22D 119.2 . . ?
C24B C25B H25B 119.6 . . ?
C24B C25B C26B 120.9(9) . . ?
C26B C25B H25B 119.6 . . ?
C25D C24D H24D 120.9 . . ?
C23D C24D C25D 118.2(9) . . ?
C23D C24D H24D 120.9 . . ?
C21B C26B H26B 118.8 . . ?
C25B C26B C21B 122.4(9) . . ?
C25B C26B H26B 118.8 . . ?
C21D C26D H26D 118.4 . . ?
C25D C26D C21D 123.3(9) . . ?
C25D C26D H26D 118.4 . . ?
C32B C31B C36B 114.0(8) . . ?
C32B C31B B1B 122.6(8) . . ?
C36B C31B B1B 123.2(8) . . ?
C33D C32D C31D 122.9(9) . . ?
C33D C32D H32D 118.6 . . ?
C31D C32D H32D 118.6 . . ?
C31B C32B H32B 117.9 . . ?
C31B C32B C33B 124.2(8) . . ?
C33B C32B H32B 117.9 . . ?
C33D C34D C35D 119.2(10) . . ?
C33D C34D H34D 120.4 . . ?
C35D C34D H34D 120.4 . . ?
C32B C33B H33B 119.7 . . ?
C34B C33B C32B 120.7(8) . . ?
C34B C33B H33B 119.7 . . ?
C31D C36D H36D 118.7 . . ?
C35D C36D C31D 122.5(10) . . ?
C35D C36D H36D 118.7 . . ?
C33B C34B H34B 121.4 . . ?
C35B C34B C33B 117.2(8) . . ?
C35B C34B H34B 121.4 . . ?
C41D C42D H42D 118.6 . . ?
C43D C42D C41D 122.7(8) . . ?
C43D C42D H42D 118.6 . . ?
C34B C35B H35B 119.4 . . ?
C34B C35B C36B 121.1(9) . . ?
C36B C35B H35B 119.4 . . ?
C45D C44D H44D 120.8 . . ?
C43D C44D C45D 118.5(9) . . ?
C43D C44D H44D 120.8 . . ?
C31B C36B H36B 118.7 . . ?
C35B C36B C31B 122.7(9) . . ?
C35B C36B H36B 118.7 . . ?
C45D C46D C41D 122.5(8) . . ?
C45D C46D H46D 118.8 . . ?
C41D C46D H46D 118.8 . . ?
C42B C41B C46B 115.6(8) . . ?
C42B C41B B1B 122.4(8) . . ?
C46B C41B B1B 122.0(8) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A C12A 120.7(9) . . ?
C14A C13A H13A 119.6 . . ?
C21D B1D C41D 111.8(8) . . ?
C21D B1D C11D 111.3(8) . . ?
C21D B1D C31D 104.1(7) . . ?
C41D B1D C11D 106.2(7) . . ?
C41D B1D C31D 111.8(7) . . ?
C11D B1D C31D 111.7(8) . . ?
C11B B1B C31B 102.8(7) . . ?
C11B B1B C41B 113.7(7) . . ?
C21B B1B C11B 112.0(7) . . ?
C21B B1B C31B 110.8(7) . . ?
C21B B1B C41B 106.4(7) . . ?
C31B B1B C41B 111.4(7) . . ?
C11A B1A C21A 111.8(8) . . ?
C11A B1A C31A 106.2(8) . . ?
C11A B1A C41A 114.4(7) . . ?
C31A B1A C21A 112.2(7) . . ?
C31A B1A C41A 109.5(7) . . ?
C41A B1A C21A 102.8(7) . . ?
C21C B1C C11C 112.2(7) . . ?
C21C B1C C31C 104.1(7) . . ?
C41C B1C C21C 112.8(7) . . ?
C41C B1C C11C 102.6(7) . . ?
C41C B1C C31C 115.0(7) . . ?
C11C B1C C31C 110.4(7) . . ?
C5 O1 H1 109.5 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A C1E C2E C3E -53.3(8) . . . . ?
Ru1A C1E C6E C5E 53.7(8) . . . . ?
Ru1A C2E C3E C4E -51.6(8) . . . . ?
Ru1A C3E C4E C5E -56.5(8) . . . . ?
Ru1A C4E C5E C6E -54.5(8) . . . . ?
Ru1A C5E C6E C1E -54.2(8) . . . . ?
Ru1A N1F N2F C3F 177.3(6) . . . . ?
Ru1A N1F N2F C4F 0.4(12) . . . . ?
Ru1A N1F C1F C2F -178.6(7) . . . . ?
C1E C2E C3E Ru1A 52.1(8) . . . . ?
C1E C2E C3E C4E 0.5(13) . . . . ?
C2E C1E C6E Ru1A -56.6(7) . . . . ?
C2E C1E C6E C5E -2.9(13) . . . . ?
C2E C3E C4E Ru1A 53.2(8) . . . . ?
C2E C3E C4E C5E -3.3(14) . . . . ?
C3E C4E C5E Ru1A 57.5(8) . . . . ?
C3E C4E C5E C6E 3.0(14) . . . . ?
C4E C5E C6E Ru1A 54.3(8) . . . . ?
C4E C5E C6E C1E 0.2(14) . . . . ?
C6E C1E C2E Ru1A 55.9(8) . . . . ?
C6E C1E C2E C3E 2.6(13) . . . . ?
N1F N2F C3F C2F 1.2(11) . . . . ?
N1F N2F C4F N3F 53.5(12) . . . . ?
N1F C1F C2F C3F 3.2(13) . . . . ?
N2F N1F C1F C2F -2.5(12) . . . . ?
N3F C5F C6F N4F 0.3(10) . . . . ?
N5F N6F C9F C10F 0.4(11) . . . . ?
N6F N5F C8F N4F -52.8(11) . . . . ?
N6F N5F C11F C10F -0.6(12) . . . . ?
N6F C9F C10F C11F -0.8(13) . . . . ?
C1F N1F N2F C3F 0.7(11) . . . . ?
C1F N1F N2F C4F -176.2(9) . . . . ?
C1F C2F C3F N2F -2.6(12) . . . . ?
C3F N2F C4F N3F -122.8(10) . . . . ?
C4F N2F C3F C2F 177.8(10) . . . . ?
C4F N3F C5F C6F 179.8(9) . . . . ?
C4F N3F C7F Ru1A -0.3(12) . . . . ?
C4F N3F C7F N4F -179.8(8) . . . . ?
C5F N3F C4F N2F 124.7(9) . . . . ?
C5F N3F C7F Ru1A 179.9(6) . . . . ?
C5F N3F C7F N4F 0.5(10) . . . . ?
C6F N4F C7F Ru1A -179.7(7) . . . . ?
C6F N4F C7F N3F -0.3(10) . . . . ?
C6F N4F C8F N5F 87.3(10) . . . . ?
C7F N3F C4F N2F -55.0(11) . . . . ?
C7F N3F C5F C6F -0.5(11) . . . . ?
C7F N4F C6F C5F 0.0(11) . . . . ?
C7F N4F C8F N5F -97.1(10) . . . . ?
C8F N4F C6F C5F 176.2(8) . . . . ?
C8F N4F C7F Ru1A 4.2(14) . . . . ?
C8F N4F C7F N3F -176.4(8) . . . . ?
C8F N5F N6F C9F -175.4(8) . . . . ?
C8F N5F C11F C10F 174.5(9) . . . . ?
C9F C10F C11F N5F 0.8(12) . . . . ?
C11F N5F N6F C9F 0.2(11) . . . . ?
C11F N5F C8F N4F 132.4(10) . . . . ?
Ru1B C1G C2G C3G 53.1(8) . . . . ?
Ru1B C1G C6G C5G -54.2(7) . . . . ?
Ru1B C2G C3G C4G 51.5(8) . . . . ?
Ru1B C3G C4G C5G 56.8(7) . . . . ?
Ru1B C4G C5G C6G 53.1(7) . . . . ?
Ru1B C5G C6G C1G 53.7(8) . . . . ?
Ru1B N1H N2H C3H 177.0(6) . . . . ?
Ru1B N1H N2H C4H -12.8(10) . . . . ?
Ru1B N1H C1H C2H -176.1(7) . . . . ?
C1G C2G C3G Ru1B -51.2(8) . . . . ?
C1G C2G C3G C4G 0.3(14) . . . . ?
C2G C1G C6G Ru1B 58.0(8) . . . . ?
C2G C1G C6G C5G 3.8(13) . . . . ?
C2G C3G C4G Ru1B -52.8(9) . . . . ?
C2G C3G C4G C5G 3.9(14) . . . . ?
C3G C4G C5G Ru1B -57.5(8) . . . . ?
C3G C4G C5G C6G -4.3(13) . . . . ?
C4G C5G C6G Ru1B -53.2(7) . . . . ?
C4G C5G C6G C1G 0.5(13) . . . . ?
C6G C1G C2G Ru1B -57.4(8) . . . . ?
C6G C1G C2G C3G -4.2(14) . . . . ?
N1H N2H C3H C2H -1.2(11) . . . . ?
N1H N2H C4H N3H 59.8(10) . . . . ?
N1H C1H C2H C3H -0.2(11) . . . . ?
N2H N1H C1H C2H -0.5(10) . . . . ?
N3H C5H C6H N4H -1.0(10) . . . . ?
N5H N6H C9H C10H 2.6(11) . . . . ?
N6H N5H C8H N4H -37.0(12) . . . . ?
N6H N5H C11H C10H -0.9(11) . . . . ?
N6H C9H C10H C11H -3.2(12) . . . . ?
C1H N1H N2H C3H 1.0(10) . . . . ?
C1H N1H N2H C4H 171.2(8) . . . . ?
C1H C2H C3H N2H 0.8(11) . . . . ?
C3H N2H C4H N3H -132.1(9) . . . . ?
C4H N2H C3H C2H -170.1(9) . . . . ?
C4H N3H C5H C6H -179.0(8) . . . . ?
C4H N3H C7H Ru1B -2.8(11) . . . . ?
C4H N3H C7H N4H 178.6(7) . . . . ?
C5H N3H C4H N2H 129.1(9) . . . . ?
C5H N3H C7H Ru1B 176.1(6) . . . . ?
C5H N3H C7H N4H -2.5(9) . . . . ?
C6H N4H C7H Ru1B -176.6(6) . . . . ?
C6H N4H C7H N3H 1.8(9) . . . . ?
C6H N4H C8H N5H 93.9(10) . . . . ?
C7H N3H C4H N2H -52.1(11) . . . . ?
C7H N3H C5H C6H 2.2(10) . . . . ?
C7H N4H C6H C5H -0.6(10) . . . . ?
C7H N4H C8H N5H -88.0(10) . . . . ?
C8H N4H C6H C5H 177.7(8) . . . . ?
C8H N4H C7H Ru1B 5.2(13) . . . . ?
C8H N4H C7H N3H -176.4(7) . . . . ?
C8H N5H N6H C9H -178.5(8) . . . . ?
C8H N5H C11H C10H 176.5(9) . . . . ?
C9H C10H C11H N5H 2.3(11) . . . . ?
C11H N5H N6H C9H -1.0(11) . . . . ?
C11H N5H C8H N4H 145.8(9) . . . . ?
Ru1D C1I C2I C3I -52.8(9) . . . . ?
Ru1D C1I C6I C5I 54.5(9) . . . . ?
Ru1D C2I C3I C4I -52.6(8) . . . . ?
Ru1D C3I C4I C5I -55.7(8) . . . . ?
Ru1D C4I C5I C6I -53.6(8) . . . . ?
Ru1D C5I C6I C1I -53.9(9) . . . . ?
Ru1D N1J N2J C3J 179.8(6) . . . . ?
Ru1D N1J N2J C4J -0.5(11) . . . . ?
Ru1D N1J C1J C2J -178.9(7) . . . . ?
C1I C2I C3I Ru1D 51.5(9) . . . . ?
C1I C2I C3I C4I -1.1(15) . . . . ?
C2I C1I C6I Ru1D -57.4(9) . . . . ?
C2I C1I C6I C5I -2.9(16) . . . . ?
C2I C3I C4I Ru1D 53.6(8) . . . . ?
C2I C3I C4I C5I -2.1(14) . . . . ?
C3I C4I C5I Ru1D 56.2(8) . . . . ?
C3I C4I C5I C6I 2.6(14) . . . . ?
C4I C5I C6I Ru1D 53.7(8) . . . . ?
C4I C5I C6I C1I -0.2(15) . . . . ?
C6I C1I C2I Ru1D 56.4(9) . . . . ?
C6I C1I C2I C3I 3.6(16) . . . . ?
N1J N2J C3J C2J -0.3(12) . . . . ?
N1J N2J C4J N3J -53.3(11) . . . . ?
N1J C1J C2J C3J -2.0(13) . . . . ?
N2J N1J C1J C2J 1.8(12) . . . . ?
N3J C5J C6J N4J 0.1(11) . . . . ?
N5J N6J C9J C10J -0.4(13) . . . . ?
N6J N5J C8J N4J 56.8(11) . . . . ?
N6J N5J C11J C10J -1.3(12) . . . . ?
N6J C9J C10J C11J -0.4(14) . . . . ?
C1J N1J N2J C3J -0.9(11) . . . . ?
C1J N1J N2J C4J 178.9(9) . . . . ?
C1J C2J C3J N2J 1.4(12) . . . . ?
C3J N2J C4J N3J 126.4(10) . . . . ?
C4J N2J C3J C2J 179.9(10) . . . . ?
C4J N3J C5J C6J -178.7(9) . . . . ?
C4J N3J C7J Ru1D -0.7(12) . . . . ?
C4J N3J C7J N4J 179.0(8) . . . . ?
C5J N3J C4J N2J -126.6(9) . . . . ?
C5J N3J C7J Ru1D -179.0(6) . . . . ?
C5J N3J C7J N4J 0.7(10) . . . . ?
C6J N4J C7J Ru1D 179.0(7) . . . . ?
C6J N4J C7J N3J -0.6(10) . . . . ?
C6J N4J C8J N5J -81.4(11) . . . . ?
C7J N3J C4J N2J 55.4(11) . . . . ?
C7J N3J C5J C6J -0.5(11) . . . . ?
C7J N4J C6J C5J 0.3(11) . . . . ?
C7J N4J C8J N5J 102.8(11) . . . . ?
C8J N4J C6J C5J -176.1(9) . . . . ?
C8J N4J C7J Ru1D -4.7(14) . . . . ?
C8J N4J C7J N3J 175.7(8) . . . . ?
C8J N5J N6J C9J -179.7(9) . . . . ?
C8J N5J C11J C10J 179.4(10) . . . . ?
C9J C10J C11J N5J 1.0(13) . . . . ?
C11J N5J N6J C9J 1.0(12) . . . . ?
C11J N5J C8J N4J -124.0(11) . . . . ?
Ru1C C1K C2K C3K -50.8(8) . . . . ?
Ru1C C1K C6K C5K 56.3(8) . . . . ?
Ru1C C2K C3K C4K -57.2(8) . . . . ?
Ru1C C3K C4K C5K -54.6(8) . . . . ?
Ru1C C4K C5K C6K -53.7(8) . . . . ?
Ru1C C5K C6K C1K -56.9(8) . . . . ?
Ru1C N1L N2L C3L 176.3(6) . . . . ?
Ru1C N1L N2L C4L -9.6(11) . . . . ?
Ru1C N1L C1L C2L -176.7(7) . . . . ?
C1K C2K C3K Ru1C 52.1(8) . . . . ?
C1K C2K C3K C4K -5.0(14) . . . . ?
C2K C1K C6K Ru1C -53.4(8) . . . . ?
C2K C1K C6K C5K 2.9(13) . . . . ?
C2K C3K C4K Ru1C 58.6(8) . . . . ?
C2K C3K C4K C5K 4.0(14) . . . . ?
C3K C4K C5K Ru1C 54.2(8) . . . . ?
C3K C4K C5K C6K 0.5(13) . . . . ?
C4K C5K C6K Ru1C 52.9(8) . . . . ?
C4K C5K C6K C1K -4.0(13) . . . . ?
C6K C1K C2K Ru1C 52.4(8) . . . . ?
C6K C1K C2K C3K 1.6(14) . . . . ?
N1L N2L C3L C2L 0.8(11) . . . . ?
N1L N2L C4L N3L 58.0(10) . . . . ?
N1L C1L C2L C3L 1.3(12) . . . . ?
N2L N1L C1L C2L -0.8(11) . . . . ?
N3L C5L C6L N4L 0.2(11) . . . . ?
N5L N6L C9L C10L 0.1(10) . . . . ?
N6L N5L C8L N4L -36.9(11) . . . . ?
N6L N5L C11L C10L -0.1(11) . . . . ?
N6L C9L C10L C11L -0.2(11) . . . . ?
C1L N1L N2L C3L 0.0(10) . . . . ?
C1L N1L N2L C4L 174.1(8) . . . . ?
C1L C2L C3L N2L -1.2(11) . . . . ?
C3L N2L C4L N3L -129.3(10) . . . . ?
C4L N2L C3L C2L -172.4(9) . . . . ?
C4L N3L C5L C6L 179.9(9) . . . . ?
C4L N3L C7L Ru1C -1.0(12) . . . . ?
C4L N3L C7L N4L 179.8(7) . . . . ?
C5L N3L C4L N2L 126.7(9) . . . . ?
C5L N3L C7L Ru1C 178.7(6) . . . . ?
C5L N3L C7L N4L -0.5(10) . . . . ?
C6L N4L C7L Ru1C -178.5(7) . . . . ?
C6L N4L C7L N3L 0.6(9) . . . . ?
C6L N4L C8L N5L 96.4(10) . . . . ?
C7L N3L C4L N2L -53.6(11) . . . . ?
C7L N3L C5L C6L 0.2(11) . . . . ?
C7L N4L C6L C5L -0.5(11) . . . . ?
C7L N4L C8L N5L -87.6(11) . . . . ?
C8L N4L C6L C5L 176.0(8) . . . . ?
C8L N4L C7L Ru1C 5.1(13) . . . . ?
C8L N4L C7L N3L -175.8(8) . . . . ?
C8L N5L N6L C9L -178.1(8) . . . . ?
C8L N5L C11L C10L 177.9(8) . . . . ?
C9L C10L C11L N5L 0.2(11) . . . . ?
C11L N5L N6L C9L 0.0(10) . . . . ?
C11L N5L C8L N4L 145.2(9) . . . . ?
C45B C46B C41B C42B 0.9(13) . . . . ?
C45B C46B C41B B1B -179.2(9) . . . . ?
C11A C12A C13A C14A 2.1(17) . . . . ?
C12A C11A C16A C15A 2.1(14) . . . . ?
C12A C11A B1A C21A -141.0(9) . . . . ?
C12A C11A B1A C31A 96.3(10) . . . . ?
C12A C11A B1A C41A -24.7(13) . . . . ?
C14A C15A C16A C11A -1.2(15) . . . . ?
C15A C14A C13A C12A -1.0(16) . . . . ?
C16A C11A C12A C13A -2.5(15) . . . . ?
C16A C11A B1A C21A 44.8(12) . . . . ?
C16A C11A B1A C31A -77.9(11) . . . . ?
C16A C11A B1A C41A 161.2(9) . . . . ?
C43B C42B C41B C46B -1.7(14) . . . . ?
C43B C42B C41B B1B 178.4(9) . . . . ?
C21A C22A C23A C24A -0.7(15) . . . . ?
C22A C21A C26A C25A -1.1(13) . . . . ?
C22A C21A B1A C11A 18.0(12) . . . . ?
C22A C21A B1A C31A 137.2(9) . . . . ?
C22A C21A B1A C41A -105.2(10) . . . . ?
C22A C23A C24A C25A -0.2(14) . . . . ?
C23A C24A C25A C26A 0.4(14) . . . . ?
C24A C25A C26A C21A 0.3(14) . . . . ?
C26A C21A C22A C23A 1.3(13) . . . . ?
C26A C21A B1A C11A -171.1(8) . . . . ?
C26A C21A B1A C31A -51.9(11) . . . . ?
C26A C21A B1A C41A 65.7(10) . . . . ?
C31A C32A C33A C34A 1.1(15) . . . . ?
C32A C31A C36A C35A 1.9(13) . . . . ?
C32A C31A B1A C11A 102.2(10) . . . . ?
C32A C31A B1A C21A -20.2(12) . . . . ?
C32A C31A B1A C41A -133.7(9) . . . . ?
C32A C33A C34A C35A 0.8(15) . . . . ?
C33A C34A C35A C36A -1.2(15) . . . . ?
C34A C35A C36A C31A -0.2(15) . . . . ?
C36A C31A C32A C33A -2.3(13) . . . . ?
C36A C31A B1A C11A -73.0(10) . . . . ?
C36A C31A B1A C21A 164.6(8) . . . . ?
C36A C31A B1A C41A 51.1(11) . . . . ?
C41A C42A C43A C44A -1.8(14) . . . . ?
C42B C43B C44B C45B -5.3(15) . . . . ?
C42B C41B B1B C11B 149.9(8) . . . . ?
C42B C41B B1B C21B -86.4(10) . . . . ?
C42B C41B B1B C31B 34.4(11) . . . . ?
C42A C41A C46A C45A -1.2(12) . . . . ?
C42A C41A B1A C11A 144.2(9) . . . . ?
C42A C41A B1A C21A -94.3(10) . . . . ?
C42A C41A B1A C31A 25.1(12) . . . . ?
C42A C43A C44A C45A 1.4(13) . . . . ?
C44B C45B C46B C41B -2.3(15) . . . . ?
C44B C43B C42B C41B 4.0(15) . . . . ?
C43A C44A C45A C46A -1.0(13) . . . . ?
C46B C45B C44B C43B 4.5(15) . . . . ?
C46B C41B B1B C11B -29.9(12) . . . . ?
C46B C41B B1B C21B 93.7(9) . . . . ?
C46B C41B B1B C31B -145.4(8) . . . . ?
C44A C45A C46A C41A 1.0(14) . . . . ?
C12C C13C C14C C15C 1.7(14) . . . . ?
C12C C11C C16C C15C -0.7(13) . . . . ?
C12C C11C B1C C21C -138.7(8) . . . . ?
C12C C11C B1C C41C 100.0(9) . . . . ?
C12C C11C B1C C31C -22.9(11) . . . . ?
C14C C13C C12C C11C -0.8(14) . . . . ?
C14C C15C C16C C11C 1.7(14) . . . . ?
C46A C41A C42A C43A 1.6(13) . . . . ?
C46A C41A B1A C11A -45.0(12) . . . . ?
C46A C41A B1A C21A 76.4(10) . . . . ?
C46A C41A B1A C31A -164.1(8) . . . . ?
C16C C11C C12C C13C 0.3(13) . . . . ?
C16C C11C B1C C21C 49.7(11) . . . . ?
C16C C11C B1C C41C -71.6(10) . . . . ?
C16C C11C B1C C31C 165.5(8) . . . . ?
C16C C15C C14C C13C -2.1(14) . . . . ?
C22C C21C C26C C25C -4.6(13) . . . . ?
C22C C21C B1C C41C 143.4(9) . . . . ?
C22C C21C B1C C11C 28.2(12) . . . . ?
C22C C21C B1C C31C -91.3(10) . . . . ?
C22C C23C C24C C25C -2.2(15) . . . . ?
C24C C25C C26C C21C 2.2(15) . . . . ?
C24C C23C C22C C21C -0.6(16) . . . . ?
C26C C21C C22C C23C 3.9(14) . . . . ?
C26C C21C B1C C41C -43.2(11) . . . . ?
C26C C21C B1C C11C -158.4(8) . . . . ?
C26C C21C B1C C31C 82.1(10) . . . . ?
C26C C25C C24C C23C 1.5(14) . . . . ?
C11B C12B C13B C14B -1.9(15) . . . . ?
C32C C33C C34C C35C 0.3(16) . . . . ?
C32C C31C C36C C35C -1.7(14) . . . . ?
C32C C31C B1C C21C 70.7(10) . . . . ?
C32C C31C B1C C41C -165.4(8) . . . . ?
C32C C31C B1C C11C -49.9(11) . . . . ?
C12B C11B C16B C15B 0.8(14) . . . . ?
C12B C11B B1B C21B -152.4(8) . . . . ?
C12B C11B B1B C31B 88.6(10) . . . . ?
C12B C11B B1B C41B -31.8(12) . . . . ?
C12B C13B C14B C15B 1.4(15) . . . . ?
C34C C33C C32C C31C -0.2(15) . . . . ?
C34C C35C C36C C31C 1.9(15) . . . . ?
C13B C14B C15B C16B 0.2(15) . . . . ?
C36C C31C C32C C33C 0.9(14) . . . . ?
C36C C31C B1C C21C -106.8(9) . . . . ?
C36C C31C B1C C41C 17.1(12) . . . . ?
C36C C31C B1C C11C 132.5(9) . . . . ?
C36C C35C C34C C33C -1.1(15) . . . . ?
C14B C15B C16B C11B -1.3(15) . . . . ?
C42C C41C C46C C45C -0.8(13) . . . . ?
C42C C41C B1C C21C 168.6(7) . . . . ?
C42C C41C B1C C11C -70.5(9) . . . . ?
C42C C41C B1C C31C 49.4(11) . . . . ?
C42C C43C C44C C45C 0.0(15) . . . . ?
C44C C45C C46C C41C 0.4(15) . . . . ?
C44C C43C C42C C41C -0.4(14) . . . . ?
C16B C11B C12B C13B 0.8(13) . . . . ?
C16B C11B B1B C21B 34.4(12) . . . . ?
C16B C11B B1B C31B -84.6(10) . . . . ?
C16B C11B B1B C41B 154.9(8) . . . . ?
C46C C45C C44C C43C 0.0(15) . . . . ?
C46C C41C C42C C43C 0.8(13) . . . . ?
C46C C41C B1C C21C -17.8(12) . . . . ?
C46C C41C B1C C11C 103.1(9) . . . . ?
C46C C41C B1C C31C -137.0(9) . . . . ?
C21B C22B C23B C24B 2.0(14) . . . . ?
C12D C13D C14D C15D -0.5(14) . . . . ?
C12D C11D C16D C15D -4.0(13) . . . . ?
C12D C11D B1D C21D 151.5(8) . . . . ?
C12D C11D B1D C41D -86.6(10) . . . . ?
C12D C11D B1D C31D 35.6(11) . . . . ?
C22B C21B C26B C25B -1.7(13) . . . . ?
C22B C21B B1B C11B 32.6(11) . . . . ?
C22B C21B B1B C31B 146.7(8) . . . . ?
C22B C21B B1B C41B -92.1(9) . . . . ?
C22B C23B C24B C25B -2.6(14) . . . . ?
C14D C13D C12D C11D -0.8(14) . . . . ?
C14D C15D C16D C11D 2.9(14) . . . . ?
C23B C24B C25B C26B 1.0(14) . . . . ?
C16D C11D C12D C13D 2.9(12) . . . . ?
C16D C11D B1D C21D -33.6(11) . . . . ?
C16D C11D B1D C41D 88.3(10) . . . . ?
C16D C11D B1D C31D -149.5(8) . . . . ?
C16D C15D C14D C13D -0.5(14) . . . . ?
C24B C25B C26B C21B 1.2(15) . . . . ?
C22D C21D C26D C25D 1.6(13) . . . . ?
C22D C21D B1D C41D -150.5(8) . . . . ?
C22D C21D B1D C11D -31.9(11) . . . . ?
C22D C21D B1D C31D 88.7(10) . . . . ?
C22D C23D C24D C25D -0.4(14) . . . . ?
C24D C25D C26D C21D 0.1(13) . . . . ?
C24D C23D C22D C21D 2.3(14) . . . . ?
C26B C21B C22B C23B 0.1(12) . . . . ?
C26B C21B B1B C11B -148.7(8) . . . . ?
C26B C21B B1B C31B -34.7(12) . . . . ?
C26B C21B B1B C41B 86.6(10) . . . . ?
C26D C21D C22D C23D -2.8(13) . . . . ?
C26D C21D B1D C41D 36.1(11) . . . . ?
C26D C21D B1D C11D 154.7(8) . . . . ?
C26D C21D B1D C31D -84.8(10) . . . . ?
C26D C25D C24D C23D -0.8(13) . . . . ?
C31B C32B C33B C34B -1.3(13) . . . . ?
C32D C33D C34D C35D -0.6(14) . . . . ?
C32D C31D C36D C35D 0.5(13) . . . . ?
C32D C31D B1D C21D -88.2(10) . . . . ?
C32D C31D B1D C41D 150.9(8) . . . . ?
C32D C31D B1D C11D 32.0(11) . . . . ?
C32B C31B C36B C35B 1.4(12) . . . . ?
C32B C31B B1B C11B 82.1(10) . . . . ?
C32B C31B B1B C21B -37.7(11) . . . . ?
C32B C31B B1B C41B -155.9(8) . . . . ?
C32B C33B C34B C35B 3.3(13) . . . . ?
C34D C33D C32D C31D 0.3(14) . . . . ?
C34D C35D C36D C31D -0.8(15) . . . . ?
C33B C34B C35B C36B -3.0(13) . . . . ?
C36D C31D C32D C33D -0.2(13) . . . . ?
C36D C31D B1D C21D 83.0(10) . . . . ?
C36D C31D B1D C41D -37.9(11) . . . . ?
C36D C31D B1D C11D -156.8(8) . . . . ?
C36D C35D C34D C33D 0.8(15) . . . . ?
C34B C35B C36B C31B 0.7(13) . . . . ?
C42D C41D C46D C45D 2.1(13) . . . . ?
C42D C41D B1D C21D -149.3(8) . . . . ?
C42D C41D B1D C11D 89.1(10) . . . . ?
C42D C41D B1D C31D -33.0(12) . . . . ?
C42D C43D C44D C45D 0.9(15) . . . . ?
C44D C45D C46D C41D 0.0(15) . . . . ?
C44D C43D C42D C41D 1.3(15) . . . . ?
C36B C31B C32B C33B -1.1(12) . . . . ?
C36B C31B B1B C11B -92.3(9) . . . . ?
C36B C31B B1B C21B 147.9(8) . . . . ?
C36B C31B B1B C41B 29.7(11) . . . . ?
C46D C45D C44D C43D -1.6(15) . . . . ?
C46D C41D C42D C43D -2.8(13) . . . . ?
C46D C41D B1D C21D 34.5(12) . . . . ?
C46D C41D B1D C11D -87.0(10) . . . . ?
C46D C41D B1D C31D 150.8(8) . . . . ?
C13A C14A C15A C16A 0.6(15) . . . . ?
B1D C21D C22D C23D -176.6(8) . . . . ?
B1D C21D C26D C25D 175.6(8) . . . . ?
B1D C41D C42D C43D -179.2(9) . . . . ?
B1D C41D C46D C45D 178.6(9) . . . . ?
B1D C11D C12D C13D 178.2(8) . . . . ?
B1D C11D C16D C15D -179.2(8) . . . . ?
B1D C31D C32D C33D 171.5(8) . . . . ?
B1D C31D C36D C35D -171.5(9) . . . . ?
B1B C11B C12B C13B -172.9(9) . . . . ?
B1B C11B C16B C15B 174.6(9) . . . . ?
B1B C21B C22B C23B 178.9(8) . . . . ?
B1B C21B C26B C25B 179.5(9) . . . . ?
B1B C31B C32B C33B -175.9(8) . . . . ?
B1B C31B C36B C35B 176.2(8) . . . . ?
B1A C11A C12A C13A -177.1(10) . . . . ?
B1A C11A C16A C15A 176.6(9) . . . . ?
B1A C21A C22A C23A 172.6(9) . . . . ?
B1A C21A C26A C25A -173.0(8) . . . . ?
B1A C31A C32A C33A -177.8(9) . . . . ?
B1A C31A C36A C35A 177.5(9) . . . . ?
B1A C41A C42A C43A 173.1(8) . . . . ?
B1A C41A C46A C45A -172.7(8) . . . . ?
B1C C21C C22C C23C 177.8(9) . . . . ?
B1C C21C C26C C25C -178.7(9) . . . . ?
B1C C41C C42C C43C 175.0(8) . . . . ?
B1C C41C C46C C45C -174.7(8) . . . . ?
B1C C11C C12C C13C -172.1(8) . . . . ?
B1C C11C C16C C15C 171.6(8) . . . . ?
B1C C31C C32C C33C -176.9(9) . . . . ?
B1C C31C C36C C35C 176.0(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMX01_p1bar               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: Please see below
;
_vrf_PLAT094_p1bar               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.27 Report
RESPONSE: Please see below
;
_vrf_PLAT097_p1bar               
;
PROBLEM: Large Reported Max. (Positive) Residual Density 4.69 eA-3
RESPONSE: There are several peaks in the difference Fourier, mostly a result
of the large asymmetric unit consisting of 4 complex cations, 4 B(Ph)4 anions that 
include methanol solvents and water molecules. Amongst these, four large peaks of 
height ~ 4 eA-3 are close to the four CH2 carbons(C8) of the free arm of the ligand. 
The above alerts arise, as these peaks,that do not make a complete chemical sense,
are not included in the least-squares refinement. The reasons for these residual
electron densities are not clear, but lattice imperfections seen in the
reciprocal lattice may be one of the factors. 
;
_vrf_PLAT930_p1bar               
;
PROBLEM: Check Twin Law ( 6 1 0)[ 1 0 0] Estimated BASF 0.19
RESPONSE: The program check (with Olex2) does not suggest any twin laws.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21byn_a
_database_code_depnum_ccdc_archive 'CCDC 1481001'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 Cl N6 Ru, B5 H4 O10'
_chemical_formula_sum            'C21 H30 B5 Cl N6 O10 Ru'
_chemical_formula_weight         717.08
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3903(4)
_cell_length_b                   11.8757(4)
_cell_length_c                   23.6462(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.366(2)
_cell_angle_gamma                90
_cell_volume                     3135.84(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    150.04
_cell_measurement_theta_max      27.005
_cell_measurement_theta_min      2.455
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27698
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      150.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5718
_reflns_number_total             6823
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.013
_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/[σ²(Fo²)+(0.0699P)²+1.7077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          
'Difference Fourier contained peaks revealing low occupied and disordered sovlent. The structure was refined using solvent mask option in Olex2. The alert at level B corresponding to O10-H10 hydrogen is because of its involvement only in weak interaction with Cl.'
_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, All O(H) groups
2. Restrained distances
 O9-H9 = O4-H4 = O3AA-H3AA
 0.9 with sigma of 0.02
 B2-H4 \\sim B5-H9 \\sim H3AA-B3
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C8D(H8D)
3.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB)
3.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1C(H1C), C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C3A(H3A),
 C3B(H3B), C3C(H3C), C3D(H3D), C5D(H5D), C6D(H6D)
3.d Idealised Me refined as rotating group:
 C7D(H7DA,H7DB,H7DC), C9D(H9DA,H9DB,H9DC), C10D(H10A,H10B,H10C)
3.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.57355(2) 0.29811(2) 0.31064(2) 0.02340(9) Uani 1 1 d . . . . .
Cl02 Cl 0.58162(6) 0.09562(5) 0.30758(3) 0.03468(16) Uani 1 1 d . . . . .
N1A N 0.78771(18) 0.33888(18) 0.25307(9) 0.0279(4) Uani 1 1 d . . . . .
N1B N 0.83493(18) 0.34497(17) 0.35528(9) 0.0263(4) Uani 1 1 d . . . . .
N1C N 0.75778(19) 0.07087(18) 0.46613(9) 0.0306(5) Uani 1 1 d . . . . .
N2A N 0.67860(19) 0.29028(15) 0.24774(9) 0.0257(4) Uani 1 1 d . . . . .
N2B N 0.77388(18) 0.24582(17) 0.41826(9) 0.0261(4) Uani 1 1 d . . . . .
N2C N 0.8141(2) 0.0546(2) 0.52136(10) 0.0416(6) Uani 1 1 d . . . . .
C0AA C 0.8336(2) 0.4089(2) 0.30282(11) 0.0298(5) Uani 1 1 d . . . . .
H0AA H 0.9157 0.4343 0.3014 0.036 Uiso 1 1 calc R . . . .
H0AB H 0.7824 0.4763 0.3024 0.036 Uiso 1 1 calc R . . . .
C1A C 0.6590(2) 0.2380(2) 0.19679(11) 0.0302(5) Uani 1 1 d . . . . .
H1A H 0.5892 0.1958 0.1813 0.036 Uiso 1 1 calc R . . . .
C1B C 0.7358(2) 0.29450(18) 0.36628(11) 0.0240(5) Uani 1 1 d . . . . .
C1C C 0.8604(3) -0.0474(3) 0.52158(13) 0.0501(8) Uani 1 1 d . . . . .
H1C H 0.9049 -0.0831 0.5550 0.060 Uiso 1 1 calc R . . . .
C1D C 0.4085(3) 0.2962(2) 0.34830(13) 0.0346(6) Uani 1 1 d . . . . .
C1AA C 0.6993(2) 0.1772(2) 0.44914(11) 0.0302(5) Uani 1 1 d . . . . .
H1AA H 0.6859 0.2181 0.4838 0.036 Uiso 1 1 calc R . . . .
H1AB H 0.6204 0.1633 0.4239 0.036 Uiso 1 1 calc R . . . .
C2A C 0.7557(3) 0.2540(2) 0.16967(12) 0.0356(6) Uani 1 1 d . . . . .
H2A H 0.7643 0.2260 0.1331 0.043 Uiso 1 1 calc R . . . .
C2B C 0.9341(2) 0.3282(2) 0.39939(11) 0.0302(5) Uani 1 1 d . . . . .
H2B H 1.0133 0.3550 0.4009 0.036 Uiso 1 1 calc R . . . .
C2C C 0.8366(3) -0.0966(2) 0.46720(14) 0.0473(7) Uani 1 1 d . . . . .
H2C H 0.8612 -0.1685 0.4564 0.057 Uiso 1 1 calc R . . . .
C2D C 0.3746(2) 0.2909(2) 0.28680(13) 0.0347(6) Uani 1 1 d . . . . .
H2D H 0.3246 0.2312 0.2696 0.042 Uiso 1 1 calc R . . . .
C3A C 0.8361(3) 0.3186(2) 0.20692(12) 0.0331(6) Uani 1 1 d . . . . .
H3A H 0.9119 0.3440 0.2010 0.040 Uiso 1 1 calc R . . . .
C3B C 0.8947(2) 0.2667(2) 0.43909(11) 0.0307(5) Uani 1 1 d . . . . .
H3B H 0.9407 0.2418 0.4749 0.037 Uiso 1 1 calc R . . . .
C3C C 0.7702(3) -0.0188(2) 0.43288(12) 0.0384(6) Uani 1 1 d . . . . .
H3C H 0.7384 -0.0263 0.3928 0.046 Uiso 1 1 calc R . . . .
C3D C 0.4131(2) 0.3707(2) 0.25181(12) 0.0326(6) Uani 1 1 d . . . . .
H3D H 0.3881 0.3660 0.2111 0.039 Uiso 1 1 calc R . . . .
C4D C 0.4905(2) 0.4604(2) 0.27674(12) 0.0320(6) Uani 1 1 d . . . . .
C5D C 0.5253(2) 0.4651(2) 0.33704(12) 0.0343(6) Uani 1 1 d . . . . .
H5D H 0.5777 0.5231 0.3544 0.041 Uiso 1 1 calc R . . . .
C6D C 0.4831(2) 0.3839(2) 0.37235(12) 0.0357(6) Uani 1 1 d . . . . .
H6D H 0.5061 0.3896 0.4131 0.043 Uiso 1 1 calc R . . . .
C7D C 0.3624(3) 0.2111(3) 0.38554(16) 0.0497(8) Uani 1 1 d . . . . .
H7DA H 0.3688 0.1355 0.3698 0.075 Uiso 1 1 calc GR . . . .
H7DB H 0.2783 0.2274 0.3862 0.075 Uiso 1 1 calc GR . . . .
H7DC H 0.4099 0.2150 0.4248 0.075 Uiso 1 1 calc GR . . . .
C8D C 0.5256(3) 0.5553(2) 0.24073(12) 0.0374(6) Uani 1 1 d . . . . .
H8D H 0.5986 0.5921 0.2637 0.045 Uiso 1 1 calc R . . . .
C9D C 0.4225(3) 0.6416(3) 0.23364(19) 0.0605(10) Uani 1 1 d . . . . .
H9DA H 0.3493 0.6075 0.2116 0.091 Uiso 1 1 calc GR . . . .
H9DB H 0.4435 0.7080 0.2131 0.091 Uiso 1 1 calc GR . . . .
H9DC H 0.4092 0.6641 0.2718 0.091 Uiso 1 1 calc GR . . . .
C10D C 0.5536(3) 0.5226(3) 0.18303(14) 0.0492(8) Uani 1 1 d . . . . .
H10A H 0.6266 0.4768 0.1891 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.5656 0.5907 0.1615 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.4867 0.4791 0.1611 0.074 Uiso 1 1 calc GR . . . .
O1AA O 0.86385(14) 0.50251(15) 0.51498(8) 0.0292(4) Uani 1 1 d . . . . .
O2AA O 0.72810(14) 0.61682(15) 0.45034(8) 0.0308(4) Uani 1 1 d . . . . .
O0AA O 0.65293(14) 0.50459(15) 0.51868(8) 0.0303(4) Uani 1 1 d . . . . .
O4 O 0.92739(15) 0.60540(16) 0.44041(8) 0.0339(4) Uani 1 1 d D . . . .
H4 H 0.9948(16) 0.574(2) 0.4554(12) 0.043(9) Uiso 1 1 d D . . . .
O3AA O 0.52449(15) 0.62007(16) 0.45124(8) 0.0334(4) Uani 1 1 d D . . . .
H3AA H 0.4683(18) 0.587(3) 0.4640(15) 0.068(12) Uiso 1 1 d D . . . .
O6 O 0.77752(14) 0.35116(14) 0.55875(7) 0.0268(4) Uani 1 1 d . . . . .
O7 O 0.80306(15) 0.53442(15) 0.60444(8) 0.0323(4) Uani 1 1 d . . . . .
O8 O 0.8460(2) 0.36771(18) 0.66023(8) 0.0522(6) Uani 1 1 d . . . . .
O9 O 0.8362(3) 0.19151(17) 0.61714(10) 0.0573(7) Uani 1 1 d D . . . .
H9 H 0.816(3) 0.160(2) 0.5815(10) 0.065(11) Uiso 1 1 d D . . . .
O10 O 0.8777(2) 0.5461(2) 0.70383(10) 0.0592(7) Uani 1 1 d . . . . .
H10 H 0.8426 0.5249 0.7300 0.089 Uiso 1 1 calc GR . . . .
B1 B 0.7736(2) 0.4727(2) 0.55008(13) 0.0268(6) Uani 1 1 d . . . . .
B2 B 0.8418(2) 0.5729(2) 0.46982(12) 0.0247(5) Uani 1 1 d D . . . .
B3 B 0.6345(2) 0.5798(2) 0.47504(12) 0.0260(5) Uani 1 1 d D . . . .
B4 B 0.8390(3) 0.4830(3) 0.65524(13) 0.0363(7) Uani 1 1 d . . . . .
B5 B 0.8184(3) 0.3038(3) 0.61040(14) 0.0368(7) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Cl02 2.4081(7) . ?
Ru01 N2A 2.087(2) . ?
Ru01 C1B 2.047(2) . ?
Ru01 C1D 2.234(3) . ?
Ru01 C2D 2.226(3) . ?
Ru01 C3D 2.240(2) . ?
Ru01 C4D 2.226(2) . ?
Ru01 C5D 2.181(2) . ?
Ru01 C6D 2.196(3) . ?
N1A N2A 1.353(3) . ?
N1A C0AA 1.451(3) . ?
N1A C3A 1.338(3) . ?
N1B C0AA 1.452(3) . ?
N1B C1B 1.348(3) . ?
N1B C2B 1.393(3) . ?
N1C N2C 1.351(3) . ?
N1C C1AA 1.447(3) . ?
N1C C3C 1.348(4) . ?
N2A C1A 1.335(3) . ?
N2B C1B 1.350(3) . ?
N2B C1AA 1.471(3) . ?
N2B C3B 1.390(3) . ?
N2C C1C 1.321(4) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.392(4) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.389(4) . ?
C1D C2D 1.431(4) . ?
C1D C6D 1.393(4) . ?
C1D C7D 1.501(4) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.373(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.335(4) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.356(4) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.385(4) . ?
C3A H3A 0.9500 . ?
C3B H3B 0.9500 . ?
C3C H3C 0.9500 . ?
C3D H3D 0.9500 . ?
C3D C4D 1.434(4) . ?
C4D C5D 1.404(4) . ?
C4D C8D 1.513(4) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.420(4) . ?
C6D H6D 0.9500 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8D H8D 1.0000 . ?
C8D C9D 1.542(4) . ?
C8D C10D 1.512(4) . ?
C9D H9DA 0.9800 . ?
C9D H9DB 0.9800 . ?
C9D H9DC 0.9800 . ?
C10D H10A 0.9800 . ?
C10D H10B 0.9800 . ?
C10D H10C 0.9800 . ?
O1AA B1 1.485(3) . ?
O1AA B2 1.341(3) . ?
O2AA B2 1.388(3) . ?
O2AA B3 1.385(3) . ?
O0AA B1 1.477(3) . ?
O0AA B3 1.350(3) . ?
O4 H4 0.864(17) . ?
O4 B2 1.360(3) . ?
O3AA H3AA 0.857(17) . ?
O3AA B3 1.355(3) . ?
O6 B1 1.457(3) . ?
O6 B5 1.342(4) . ?
O7 B1 1.460(3) . ?
O7 B4 1.338(4) . ?
O8 B4 1.375(4) . ?
O8 B5 1.384(4) . ?
O9 H9 0.909(18) . ?
O9 B5 1.354(4) . ?
O10 H10 0.8400 . ?
O10 B4 1.370(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
_geom_angle_publ_flag
N2A Ru01 Cl02 84.46(5) . . ?
N2A Ru01 C1D 158.40(10) . . ?
N2A Ru01 C2D 121.05(10) . . ?
N2A Ru01 C3D 94.98(9) . . ?
N2A Ru01 C4D 92.56(9) . . ?
N2A Ru01 C5D 117.17(9) . . ?
N2A Ru01 C6D 154.74(9) . . ?
C1B Ru01 Cl02 87.90(6) . . ?
C1B Ru01 N2A 83.41(9) . . ?
C1B Ru01 C1D 117.90(11) . . ?
C1B Ru01 C2D 155.09(11) . . ?
C1B Ru01 C3D 158.45(9) . . ?
C1B Ru01 C4D 121.03(9) . . ?
C1B Ru01 C5D 94.68(9) . . ?
C1B Ru01 C6D 93.74(10) . . ?
C1D Ru01 Cl02 92.40(7) . . ?
C1D Ru01 C3D 66.65(10) . . ?
C2D Ru01 Cl02 89.83(7) . . ?
C2D Ru01 C1D 37.42(11) . . ?
C2D Ru01 C3D 36.13(10) . . ?
C3D Ru01 Cl02 113.40(7) . . ?
C4D Ru01 Cl02 150.46(7) . . ?
C4D Ru01 C1D 79.69(10) . . ?
C4D Ru01 C2D 66.60(10) . . ?
C4D Ru01 C3D 37.45(9) . . ?
C5D Ru01 Cl02 158.37(8) . . ?
C5D Ru01 C1D 67.42(10) . . ?
C5D Ru01 C2D 78.83(10) . . ?
C5D Ru01 C3D 66.87(10) . . ?
C5D Ru01 C4D 37.13(10) . . ?
C5D Ru01 C6D 37.85(10) . . ?
C6D Ru01 Cl02 120.61(8) . . ?
C6D Ru01 C1D 36.65(10) . . ?
C6D Ru01 C2D 66.33(10) . . ?
C6D Ru01 C3D 78.56(10) . . ?
C6D Ru01 C4D 67.39(10) . . ?
N2A N1A C0AA 119.8(2) . . ?
C3A N1A N2A 111.4(2) . . ?
C3A N1A C0AA 128.6(2) . . ?
C1B N1B C0AA 122.0(2) . . ?
C1B N1B C2B 112.2(2) . . ?
C2B N1B C0AA 125.8(2) . . ?
N2C N1C C1AA 119.9(2) . . ?
C3C N1C N2C 111.5(2) . . ?
C3C N1C C1AA 128.5(2) . . ?
N1A N2A Ru01 124.03(16) . . ?
C1A N2A Ru01 130.32(18) . . ?
C1A N2A N1A 105.6(2) . . ?
C1B N2B C1AA 125.2(2) . . ?
C1B N2B C3B 111.4(2) . . ?
C3B N2B C1AA 123.5(2) . . ?
C1C N2C N1C 104.4(2) . . ?
N1A C0AA H0AA 109.8 . . ?
N1A C0AA H0AB 109.8 . . ?
N1B C0AA N1A 109.54(19) . . ?
N1B C0AA H0AA 109.8 . . ?
N1B C0AA H0AB 109.8 . . ?
H0AA C0AA H0AB 108.2 . . ?
N2A C1A H1A 124.9 . . ?
N2A C1A C2A 110.2(2) . . ?
C2A C1A H1A 124.9 . . ?
N1B C1B Ru01 123.44(17) . . ?
N1B C1B N2B 103.6(2) . . ?
N2B C1B Ru01 132.94(18) . . ?
N2C C1C H1C 123.9 . . ?
N2C C1C C2C 112.1(3) . . ?
C2C C1C H1C 123.9 . . ?
C2D C1D Ru01 71.00(15) . . ?
C2D C1D C7D 120.8(3) . . ?
C6D C1D Ru01 70.21(15) . . ?
C6D C1D C2D 117.9(3) . . ?
C6D C1D C7D 121.3(3) . . ?
C7D C1D Ru01 131.3(2) . . ?
N1C C1AA N2B 110.0(2) . . ?
N1C C1AA H1AA 109.7 . . ?
N1C C1AA H1AB 109.7 . . ?
N2B C1AA H1AA 109.7 . . ?
N2B C1AA H1AB 109.7 . . ?
H1AA C1AA H1AB 108.2 . . ?
C1A C2A H2A 127.2 . . ?
C3A C2A C1A 105.6(2) . . ?
C3A C2A H2A 127.2 . . ?
N1B C2B H2B 127.2 . . ?
C3B C2B N1B 105.6(2) . . ?
C3B C2B H2B 127.2 . . ?
C1C C2C H2C 127.7 . . ?
C3C C2C C1C 104.6(3) . . ?
C3C C2C H2C 127.7 . . ?
Ru01 C2D H2D 129.2 . . ?
C1D C2D Ru01 71.58(16) . . ?
C1D C2D H2D 119.2 . . ?
C3D C2D Ru01 72.48(15) . . ?
C3D C2D C1D 121.6(2) . . ?
C3D C2D H2D 119.2 . . ?
N1A C3A C2A 107.1(2) . . ?
N1A C3A H3A 126.5 . . ?
C2A C3A H3A 126.5 . . ?
N2B C3B H3B 126.4 . . ?
C2B C3B N2B 107.2(2) . . ?
C2B C3B H3B 126.4 . . ?
N1C C3C C2C 107.4(2) . . ?
N1C C3C H3C 126.3 . . ?
C2C C3C H3C 126.3 . . ?
Ru01 C3D H3D 130.7 . . ?
C2D C3D Ru01 71.39(15) . . ?
C2D C3D H3D 119.9 . . ?
C2D C3D C4D 120.3(2) . . ?
C4D C3D Ru01 70.75(14) . . ?
C4D C3D H3D 119.9 . . ?
C3D C4D Ru01 71.81(14) . . ?
C3D C4D C8D 122.1(2) . . ?
C5D C4D Ru01 69.71(14) . . ?
C5D C4D C3D 118.3(2) . . ?
C5D C4D C8D 119.3(2) . . ?
C8D C4D Ru01 134.99(18) . . ?
Ru01 C5D H5D 127.7 . . ?
C4D C5D Ru01 73.16(14) . . ?
C4D C5D H5D 119.7 . . ?
C4D C5D C6D 120.7(2) . . ?
C6D C5D Ru01 71.63(15) . . ?
C6D C5D H5D 119.7 . . ?
Ru01 C6D H6D 129.4 . . ?
C1D C6D Ru01 73.14(16) . . ?
C1D C6D C5D 121.2(3) . . ?
C1D C6D H6D 119.4 . . ?
C5D C6D Ru01 70.52(15) . . ?
C5D C6D H6D 119.4 . . ?
C1D C7D H7DA 109.5 . . ?
C1D C7D H7DB 109.5 . . ?
C1D C7D H7DC 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C4D C8D H8D 107.6 . . ?
C4D C8D C9D 106.0(2) . . ?
C9D C8D H8D 107.6 . . ?
C10D C8D C4D 116.3(2) . . ?
C10D C8D H8D 107.6 . . ?
C10D C8D C9D 111.4(3) . . ?
C8D C9D H9DA 109.5 . . ?
C8D C9D H9DB 109.5 . . ?
C8D C9D H9DC 109.5 . . ?
H9DA C9D H9DB 109.5 . . ?
H9DA C9D H9DC 109.5 . . ?
H9DB C9D H9DC 109.5 . . ?
C8D C10D H10A 109.5 . . ?
C8D C10D H10B 109.5 . . ?
C8D C10D H10C 109.5 . . ?
H10A C10D H10B 109.5 . . ?
H10A C10D H10C 109.5 . . ?
H10B C10D H10C 109.5 . . ?
B2 O1AA B1 123.51(19) . . ?
B3 O2AA B2 119.1(2) . . ?
B3 O0AA B1 122.91(19) . . ?
B2 O4 H4 109.7(17) . . ?
B3 O3AA H3AA 113(2) . . ?
B5 O6 B1 122.6(2) . . ?
B4 O7 B1 122.5(2) . . ?
B4 O8 B5 118.2(2) . . ?
B5 O9 H9 106.8(19) . . ?
B4 O10 H10 109.5 . . ?
O0AA B1 O1AA 109.6(2) . . ?
O6 B1 O1AA 108.0(2) . . ?
O6 B1 O0AA 108.9(2) . . ?
O6 B1 O7 112.2(2) . . ?
O7 B1 O1AA 107.94(19) . . ?
O7 B1 O0AA 110.1(2) . . ?
O1AA B2 O2AA 121.0(2) . . ?
O1AA B2 O4 122.9(2) . . ?
O4 B2 O2AA 116.1(2) . . ?
O0AA B3 O2AA 121.1(2) . . ?
O0AA B3 O3AA 122.9(2) . . ?
O3AA B3 O2AA 116.0(2) . . ?
O7 B4 O8 122.3(3) . . ?
O7 B4 O10 119.6(3) . . ?
O10 B4 O8 118.0(3) . . ?
O6 B5 O8 121.7(3) . . ?
O6 B5 O9 122.5(3) . . ?
O9 B5 O8 115.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 N2A C1A C2A -178.64(17) . . . . ?
Ru01 C1D C2D C3D -54.7(2) . . . . ?
Ru01 C1D C6D C5D 53.8(2) . . . . ?
Ru01 C2D C3D C4D -53.2(2) . . . . ?
Ru01 C3D C4D C5D -53.7(2) . . . . ?
Ru01 C3D C4D C8D 132.2(2) . . . . ?
Ru01 C4D C5D C6D -55.8(2) . . . . ?
Ru01 C4D C8D C9D 179.7(2) . . . . ?
Ru01 C4D C8D C10D 55.3(4) . . . . ?
Ru01 C5D C6D C1D -55.0(2) . . . . ?
N1A N2A C1A C2A -0.3(3) . . . . ?
N1B C2B C3B N2B 0.9(3) . . . . ?
N1C N2C C1C C2C 1.0(4) . . . . ?
N2A N1A C0AA N1B 56.2(3) . . . . ?
N2A N1A C3A C2A 0.0(3) . . . . ?
N2A C1A C2A C3A 0.3(3) . . . . ?
N2C N1C C1AA N2B 102.6(3) . . . . ?
N2C N1C C3C C2C 0.1(3) . . . . ?
N2C C1C C2C C3C -0.9(4) . . . . ?
C0AA N1A N2A Ru01 -5.2(3) . . . . ?
C0AA N1A N2A C1A 176.4(2) . . . . ?
C0AA N1A C3A C2A -175.7(2) . . . . ?
C0AA N1B C1B Ru01 1.4(3) . . . . ?
C0AA N1B C1B N2B -179.6(2) . . . . ?
C0AA N1B C2B C3B 179.1(2) . . . . ?
C1A C2A C3A N1A -0.2(3) . . . . ?
C1B N1B C0AA N1A -55.1(3) . . . . ?
C1B N1B C2B C3B -0.7(3) . . . . ?
C1B N2B C1AA N1C 128.4(2) . . . . ?
C1B N2B C3B C2B -0.8(3) . . . . ?
C1C C2C C3C N1C 0.5(4) . . . . ?
C1D C2D C3D Ru01 54.3(2) . . . . ?
C1D C2D C3D C4D 1.2(4) . . . . ?
C1AA N1C N2C C1C -177.8(3) . . . . ?
C1AA N1C C3C C2C 177.0(3) . . . . ?
C1AA N2B C1B Ru01 0.5(4) . . . . ?
C1AA N2B C1B N1B -178.4(2) . . . . ?
C1AA N2B C3B C2B 178.0(2) . . . . ?
C2B N1B C0AA N1A 125.1(2) . . . . ?
C2B N1B C1B Ru01 -178.80(17) . . . . ?
C2B N1B C1B N2B 0.2(3) . . . . ?
C2D C1D C6D Ru01 -54.4(2) . . . . ?
C2D C1D C6D C5D -0.6(4) . . . . ?
C2D C3D C4D Ru01 53.5(2) . . . . ?
C2D C3D C4D C5D -0.2(4) . . . . ?
C2D C3D C4D C8D -174.3(2) . . . . ?
C3A N1A N2A Ru01 178.66(16) . . . . ?
C3A N1A N2A C1A 0.2(3) . . . . ?
C3A N1A C0AA N1B -128.4(3) . . . . ?
C3B N2B C1B Ru01 179.23(18) . . . . ?
C3B N2B C1B N1B 0.3(3) . . . . ?
C3B N2B C1AA N1C -50.2(3) . . . . ?
C3C N1C N2C C1C -0.6(3) . . . . ?
C3C N1C C1AA N2B -74.1(3) . . . . ?
C3D C4D C5D Ru01 54.7(2) . . . . ?
C3D C4D C5D C6D -1.1(4) . . . . ?
C3D C4D C8D C9D 83.6(3) . . . . ?
C3D C4D C8D C10D -40.8(4) . . . . ?
C4D C5D C6D Ru01 56.5(2) . . . . ?
C4D C5D C6D C1D 1.5(4) . . . . ?
C5D C4D C8D C9D -90.4(3) . . . . ?
C5D C4D C8D C10D 145.2(3) . . . . ?
C6D C1D C2D Ru01 54.0(2) . . . . ?
C6D C1D C2D C3D -0.7(4) . . . . ?
C7D C1D C2D Ru01 -127.4(3) . . . . ?
C7D C1D C2D C3D 177.9(3) . . . . ?
C7D C1D C6D Ru01 127.0(3) . . . . ?
C7D C1D C6D C5D -179.2(3) . . . . ?
C8D C4D C5D Ru01 -131.1(2) . . . . ?
C8D C4D C5D C6D 173.1(2) . . . . ?
B1 O1AA B2 O2AA -4.7(4) . . . . ?
B1 O1AA B2 O4 175.5(2) . . . . ?
B1 O0AA B3 O2AA 11.6(4) . . . . ?
B1 O0AA B3 O3AA -171.1(2) . . . . ?
B1 O6 B5 O8 8.0(4) . . . . ?
B1 O6 B5 O9 -171.4(3) . . . . ?
B1 O7 B4 O8 -2.8(4) . . . . ?
B1 O7 B4 O10 172.9(2) . . . . ?
B2 O1AA B1 O0AA 15.8(3) . . . . ?
B2 O1AA B1 O6 134.4(2) . . . . ?
B2 O1AA B1 O7 -104.1(3) . . . . ?
B2 O2AA B3 O0AA 2.0(4) . . . . ?
B2 O2AA B3 O3AA -175.5(2) . . . . ?
B3 O2AA B2 O1AA -5.4(4) . . . . ?
B3 O2AA B2 O4 174.5(2) . . . . ?
B3 O0AA B1 O1AA -19.2(3) . . . . ?
B3 O0AA B1 O6 -137.2(2) . . . . ?
B3 O0AA B1 O7 99.4(3) . . . . ?
B4 O7 B1 O1AA -113.7(3) . . . . ?
B4 O7 B1 O0AA 126.7(2) . . . . ?
B4 O7 B1 O6 5.3(3) . . . . ?
B4 O8 B5 O6 -4.7(5) . . . . ?
B4 O8 B5 O9 174.7(3) . . . . ?
B5 O6 B1 O1AA 111.1(3) . . . . ?
B5 O6 B1 O0AA -129.9(3) . . . . ?
B5 O6 B1 O7 -7.8(3) . . . . ?
B5 O8 B4 O7 2.1(4) . . . . ?
B5 O8 B4 O10 -173.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 157.2 75.2 ?
2 0.500 0.000 0.500 157.2 75.2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_p21byn_a            
;
PROBLEM: D-H Without Acceptor O10 -- H10 ... Please Check
RESPONSE: Interactions of the OH groups indicate that O10-H10 take part only in the weak
O10-H10...Clo2 contact.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p212121_a
_database_code_depnum_ccdc_archive 'CCDC 1481002'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             2015-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H13 N6, C24 H20 B'
_chemical_formula_sum            'C35 H33 B N6'
_chemical_formula_weight         548.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5977(3)
_cell_length_b                   17.9211(6)
_cell_length_c                   19.1642(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2952.82(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.974
_cell_measurement_theta_min      2.509
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7217.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14308
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_min         3.113
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.968
_reflns_number_gt                5658
_reflns_number_total             6260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2160 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+0.4490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C1B(H1BA), C1C(H1C), C2A(H2AA), C2B(H2BA), C2C(H2C), C3A(H3A),
 C3B(H3B), C3C(H3C), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.5344(3) 0.03114(10) 0.54913(10) 0.0293(5) Uani 1 1 d . . . . .
N1B N 0.5465(3) 0.04812(10) 0.67305(9) 0.0246(4) Uani 1 1 d . . . . .
N1C N 0.6080(3) 0.07195(11) 0.88765(10) 0.0282(5) Uani 1 1 d . . . . .
N2A N 0.4132(3) 0.07150(13) 0.52437(11) 0.0418(6) Uani 1 1 d . . . . .
N2B N 0.6348(2) 0.09620(10) 0.76706(9) 0.0245(4) Uani 1 1 d . . . . .
N2C N 0.5617(3) 0.00005(12) 0.88363(11) 0.0395(6) Uani 1 1 d . . . . .
C1 C 0.5183(4) -0.00455(12) 0.61554(11) 0.0310(6) Uani 1 1 d . . . . .
H1A H 0.5931 -0.0464 0.6188 0.037 Uiso 1 1 calc R . . . .
H1B H 0.4120 -0.0253 0.6198 0.037 Uiso 1 1 calc R . . . .
C1A C 0.4703(4) 0.10333(17) 0.46728(14) 0.0471(8) Uani 1 1 d . . . . .
H1AA H 0.4124 0.1355 0.4377 0.057 Uiso 1 1 calc R . . . .
C1B C 0.6493(3) 0.03908(12) 0.72366(11) 0.0253(5) Uani 1 1 d . . . . .
H1BA H 0.7206 -0.0011 0.7281 0.030 Uiso 1 1 calc R . . . .
C1C C 0.4582(4) -0.00614(16) 0.93436(14) 0.0428(7) Uani 1 1 d . . . . .
H1C H 0.4041 -0.0510 0.9449 0.051 Uiso 1 1 calc R . . . .
C2 C 0.7119(3) 0.10026(15) 0.83529(12) 0.0318(6) Uani 1 1 d . . . . .
H2A H 0.8086 0.0703 0.8346 0.038 Uiso 1 1 calc R . . . .
H2B H 0.7397 0.1526 0.8460 0.038 Uiso 1 1 calc R . . . .
C2A C 0.6240(4) 0.08406(16) 0.45604(14) 0.0433(7) Uani 1 1 d . . . . .
H2AA H 0.6890 0.0996 0.4187 0.052 Uiso 1 1 calc R . . . .
C2B C 0.5191(3) 0.14274(13) 0.74347(13) 0.0297(6) Uani 1 1 d . . . . .
H2BA H 0.4851 0.1877 0.7648 0.036 Uiso 1 1 calc R . . . .
C2C C 0.4377(4) 0.06038(16) 0.97053(13) 0.0380(6) Uani 1 1 d . . . . .
H2C H 0.3706 0.0694 1.0090 0.046 Uiso 1 1 calc R . . . .
C3A C 0.6623(4) 0.03820(15) 0.50967(13) 0.0352(6) Uani 1 1 d . . . . .
H3A H 0.7605 0.0155 0.5177 0.042 Uiso 1 1 calc R . . . .
C3B C 0.4633(3) 0.11242(13) 0.68444(12) 0.0286(5) Uani 1 1 d . . . . .
H3B H 0.3821 0.1317 0.6561 0.034 Uiso 1 1 calc R . . . .
C3C C 0.5345(3) 0.10948(14) 0.93893(12) 0.0331(6) Uani 1 1 d . . . . .
H3C H 0.5480 0.1606 0.9506 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5668(3) 0.24036(10) 0.28665(11) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.4111(3) 0.25928(12) 0.29817(12) 0.0264(5) Uani 1 1 d . . . . .
H12 H 0.3378 0.2502 0.2621 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3590(3) 0.29085(13) 0.36011(13) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.2519 0.3022 0.3659 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4626(4) 0.30574(13) 0.41326(12) 0.0336(6) Uani 1 1 d . . . . .
H14 H 0.4274 0.3269 0.4559 0.040 Uiso 1 1 calc R . . . .
C15 C 0.6168(3) 0.28964(13) 0.40379(13) 0.0322(6) Uani 1 1 d . . . . .
H15 H 0.6895 0.3005 0.4397 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6677(3) 0.25734(12) 0.34151(12) 0.0251(5) Uani 1 1 d . . . . .
H16 H 0.7752 0.2465 0.3363 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8041(3) 0.18575(11) 0.20622(11) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.8868(3) 0.14517(12) 0.25763(12) 0.0233(5) Uani 1 1 d . . . . .
H22 H 0.8316 0.1275 0.2973 0.028 Uiso 1 1 calc R . . . .
C23 C 1.0432(3) 0.13009(12) 0.25282(12) 0.0264(5) Uani 1 1 d . . . . .
H23 H 1.0937 0.1032 0.2890 0.032 Uiso 1 1 calc R . . . .
C24 C 1.1277(3) 0.15399(12) 0.19541(12) 0.0251(5) Uani 1 1 d . . . . .
H24 H 1.2361 0.1444 0.1922 0.030 Uiso 1 1 calc R . . . .
C25 C 1.0514(3) 0.19204(11) 0.14286(11) 0.0224(5) Uani 1 1 d . . . . .
H25 H 1.1069 0.2075 0.1025 0.027 Uiso 1 1 calc R . . . .
C26 C 0.8940(3) 0.20766(11) 0.14881(11) 0.0204(5) Uani 1 1 d . . . . .
H26 H 0.8447 0.2345 0.1122 0.024 Uiso 1 1 calc R . . . .
C31 C 0.5455(3) 0.11337(11) 0.21163(11) 0.0179(4) Uani 1 1 d . . . . .
C32 C 0.4765(3) 0.07844(12) 0.26883(11) 0.0232(5) Uani 1 1 d . . . . .
H32 H 0.4651 0.1058 0.3110 0.028 Uiso 1 1 calc R . . . .
C33 C 0.4239(3) 0.00517(12) 0.26655(12) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.3776 -0.0164 0.3068 0.035 Uiso 1 1 calc R . . . .
C34 C 0.4382(3) -0.03644(12) 0.20657(13) 0.0298(6) Uani 1 1 d . . . . .
H34 H 0.4030 -0.0867 0.2051 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5051(3) -0.00346(13) 0.14821(12) 0.0289(6) Uani 1 1 d . . . . .
H35 H 0.5136 -0.0308 0.1059 0.035 Uiso 1 1 calc R . . . .
C36 C 0.5592(3) 0.06907(11) 0.15153(11) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.6079 0.0898 0.1115 0.026 Uiso 1 1 calc R . . . .
C41 C 0.5522(3) 0.24979(10) 0.14790(11) 0.0190(4) Uani 1 1 d . . . . .
C42 C 0.4444(3) 0.22621(11) 0.09831(10) 0.0209(5) Uani 1 1 d . . . . .
H42 H 0.4023 0.1774 0.1023 0.025 Uiso 1 1 calc R . . . .
C43 C 0.3955(3) 0.27096(12) 0.04315(11) 0.0252(5) Uani 1 1 d . . . . .
H43 H 0.3213 0.2526 0.0107 0.030 Uiso 1 1 calc R . . . .
C44 C 0.4547(3) 0.34190(12) 0.03570(12) 0.0289(6) Uani 1 1 d . . . . .
H44 H 0.4228 0.3725 -0.0022 0.035 Uiso 1 1 calc R . . . .
C45 C 0.5604(3) 0.36801(12) 0.08374(12) 0.0282(5) Uani 1 1 d . . . . .
H45 H 0.6017 0.4169 0.0791 0.034 Uiso 1 1 calc R . . . .
C46 C 0.6072(3) 0.32307(11) 0.13906(12) 0.0239(5) Uani 1 1 d . . . . .
H46 H 0.6789 0.3426 0.1721 0.029 Uiso 1 1 calc R . . . .
B1 B 0.6168(3) 0.19878(12) 0.21332(12) 0.0184(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A N2A 1.355(3) . ?
N1A C1 1.431(3) . ?
N1A C3A 1.340(4) . ?
N1B C1 1.471(3) . ?
N1B C1B 1.322(3) . ?
N1B C3B 1.374(3) . ?
N1C N2C 1.351(3) . ?
N1C C2 1.436(3) . ?
N1C C3C 1.348(3) . ?
N2A C1A 1.328(4) . ?
N2B C1B 1.325(3) . ?
N2B C2 1.468(3) . ?
N2B C2B 1.374(3) . ?
N2C C1C 1.322(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1A H1AA 0.9500 . ?
C1A C2A 1.383(5) . ?
C1B H1BA 0.9500 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.390(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.356(4) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.343(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.354(4) . ?
C3A H3A 0.9500 . ?
C3B H3B 0.9500 . ?
C3C H3C 0.9500 . ?
C11 C12 1.399(4) . ?
C11 C16 1.396(3) . ?
C11 B1 1.648(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.416(3) . ?
C21 C26 1.400(3) . ?
C21 B1 1.633(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.404(3) . ?
C31 B1 1.649(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C41 C42 1.393(3) . ?
C41 C46 1.406(3) . ?
C41 B1 1.648(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(3) . ?
C46 H46 0.9500 . ?

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
_geom_angle_publ_flag
N2A N1A C1 118.4(2) . . ?
C3A N1A N2A 112.5(2) . . ?
C3A N1A C1 128.6(2) . . ?
C1B N1B C1 125.5(2) . . ?
C1B N1B C3B 109.52(19) . . ?
C3B N1B C1 124.8(2) . . ?
N2C N1C C2 118.7(2) . . ?
C3C N1C N2C 112.3(2) . . ?
C3C N1C C2 128.7(2) . . ?
C1A N2A N1A 103.5(2) . . ?
C1B N2B C2 123.7(2) . . ?
C1B N2B C2B 109.3(2) . . ?
C2B N2B C2 126.1(2) . . ?
C1C N2C N1C 103.7(2) . . ?
N1A C1 N1B 111.31(18) . . ?
N1A C1 H1A 109.4 . . ?
N1A C1 H1B 109.4 . . ?
N1B C1 H1A 109.4 . . ?
N1B C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2A C1A H1AA 124.0 . . ?
N2A C1A C2A 112.0(3) . . ?
C2A C1A H1AA 124.0 . . ?
N1B C1B N2B 107.6(2) . . ?
N1B C1B H1BA 126.2 . . ?
N2B C1B H1BA 126.2 . . ?
N2C C1C H1C 123.8 . . ?
N2C C1C C2C 112.3(3) . . ?
C2C C1C H1C 123.8 . . ?
N1C C2 N2B 108.9(2) . . ?
N1C C2 H2A 109.9 . . ?
N1C C2 H2B 109.9 . . ?
N2B C2 H2A 109.9 . . ?
N2B C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C1A C2A H2AA 127.3 . . ?
C3A C2A C1A 105.4(3) . . ?
C3A C2A H2AA 127.3 . . ?
N2B C2B H2BA 126.6 . . ?
C3B C2B N2B 106.9(2) . . ?
C3B C2B H2BA 126.6 . . ?
C1C C2C H2C 127.6 . . ?
C3C C2C C1C 104.9(2) . . ?
C3C C2C H2C 127.6 . . ?
N1A C3A C2A 106.6(3) . . ?
N1A C3A H3A 126.7 . . ?
C2A C3A H3A 126.7 . . ?
N1B C3B H3B 126.7 . . ?
C2B C3B N1B 106.7(2) . . ?
C2B C3B H3B 126.7 . . ?
N1C C3C C2C 106.9(2) . . ?
N1C C3C H3C 126.6 . . ?
C2C C3C H3C 126.6 . . ?
C12 C11 B1 119.6(2) . . ?
C16 C11 C12 115.0(2) . . ?
C16 C11 B1 125.4(2) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 122.6(2) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C22 C21 B1 120.69(19) . . ?
C26 C21 C22 114.4(2) . . ?
C26 C21 B1 124.71(19) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.0(2) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 118.4 . . ?
C25 C26 C21 123.1(2) . . ?
C25 C26 H26 118.4 . . ?
C32 C31 C36 115.27(18) . . ?
C32 C31 B1 124.00(18) . . ?
C36 C31 B1 120.64(19) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C42 C41 C46 115.15(19) . . ?
C42 C41 B1 125.10(18) . . ?
C46 C41 B1 119.74(19) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(2) . . ?
C43 C42 H42 118.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.3(2) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 118.8 . . ?
C45 C46 C41 122.4(2) . . ?
C45 C46 H46 118.8 . . ?
C11 B1 C31 109.86(17) . . ?
C11 B1 C41 108.07(16) . . ?
C21 B1 C11 113.13(18) . . ?
C21 B1 C31 103.43(16) . . ?
C21 B1 C41 110.39(18) . . ?
C41 B1 C31 111.99(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A N2A C1A C2A -0.2(3) . . . . ?
N1C N2C C1C C2C 0.0(3) . . . . ?
N2A N1A C1 N1B -81.2(3) . . . . ?
N2A N1A C3A C2A -0.9(3) . . . . ?
N2A C1A C2A C3A -0.3(3) . . . . ?
N2B C2B C3B N1B -0.2(3) . . . . ?
N2C N1C C2 N2B 62.2(3) . . . . ?
N2C N1C C3C C2C 0.9(3) . . . . ?
N2C C1C C2C C3C 0.5(4) . . . . ?
C1 N1A N2A C1A 173.3(2) . . . . ?
C1 N1A C3A C2A -172.5(2) . . . . ?
C1 N1B C1B N2B -176.9(2) . . . . ?
C1 N1B C3B C2B 177.0(2) . . . . ?
C1A C2A C3A N1A 0.7(3) . . . . ?
C1B N1B C1 N1A -124.7(3) . . . . ?
C1B N1B C3B C2B 0.4(3) . . . . ?
C1B N2B C2 N1C -93.2(3) . . . . ?
C1B N2B C2B C3B 0.0(3) . . . . ?
C1C C2C C3C N1C -0.8(3) . . . . ?
C2 N1C N2C C1C -174.5(2) . . . . ?
C2 N1C C3C C2C 174.0(2) . . . . ?
C2 N2B C1B N1B 170.2(2) . . . . ?
C2 N2B C2B C3B -169.7(2) . . . . ?
C2B N2B C1B N1B 0.2(3) . . . . ?
C2B N2B C2 N1C 75.1(3) . . . . ?
C3A N1A N2A C1A 0.7(3) . . . . ?
C3A N1A C1 N1B 90.0(3) . . . . ?
C3B N1B C1 N1A 59.3(3) . . . . ?
C3B N1B C1B N2B -0.4(3) . . . . ?
C3C N1C N2C C1C -0.6(3) . . . . ?
C3C N1C C2 N2B -110.6(3) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C12 C11 B1 C21 176.16(18) . . . . ?
C12 C11 B1 C31 -68.8(2) . . . . ?
C12 C11 B1 C41 53.6(2) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C15 C16 C11 0.3(4) . . . . ?
C16 C11 C12 C13 -1.6(3) . . . . ?
C16 C11 B1 C21 -5.9(3) . . . . ?
C16 C11 B1 C31 109.1(2) . . . . ?
C16 C11 B1 C41 -128.4(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
C22 C21 B1 C11 57.0(2) . . . . ?
C22 C21 B1 C31 -61.8(2) . . . . ?
C22 C21 B1 C41 178.21(18) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C24 C25 C26 1.8(3) . . . . ?
C24 C25 C26 C21 -0.9(3) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
C26 C21 B1 C11 -127.8(2) . . . . ?
C26 C21 B1 C31 113.4(2) . . . . ?
C26 C21 B1 C41 -6.6(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C31 C36 C35 1.6(3) . . . . ?
C32 C31 B1 C11 -9.9(3) . . . . ?
C32 C31 B1 C21 111.1(2) . . . . ?
C32 C31 B1 C41 -130.0(2) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C34 C35 C36 C31 -2.2(4) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
C36 C31 B1 C11 173.8(2) . . . . ?
C36 C31 B1 C21 -65.2(2) . . . . ?
C36 C31 B1 C41 53.7(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C41 C46 C45 -1.6(3) . . . . ?
C42 C41 B1 C11 -118.2(2) . . . . ?
C42 C41 B1 C21 117.6(2) . . . . ?
C42 C41 B1 C31 3.0(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C41 1.1(4) . . . . ?
C46 C41 C42 C43 0.9(3) . . . . ?
C46 C41 B1 C11 62.1(3) . . . . ?
C46 C41 B1 C21 -62.1(2) . . . . ?
C46 C41 B1 C31 -176.73(19) . . . . ?
B1 C11 C12 C13 176.6(2) . . . . ?
B1 C11 C16 C15 -177.0(2) . . . . ?
B1 C21 C22 C23 177.4(2) . . . . ?
B1 C21 C26 C25 -176.35(19) . . . . ?
B1 C31 C32 C33 -177.0(2) . . . . ?
B1 C31 C36 C35 178.2(2) . . . . ?
B1 C41 C42 C43 -178.8(2) . . . . ?
B1 C41 C46 C45 178.1(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
