# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1503204'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_3                   
;
PROBLEM: Short Inter XH3 .. XHn     H73C   ..  H1CA    ..       1.90 Ang.
RESPONSE: Short H-contacts originate ftom disordered solvent Dichloromethane
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C39 H55 B N2), C H2 Cl2'
_chemical_formula_sum            'C39.50 H55.92 B Cl N2'
_chemical_formula_weight         605.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   21.075(2)
_cell_length_b                   17.000(2)
_cell_length_c                   21.788(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.71(2)
_cell_angle_gamma                90
_cell_volume                     7436.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.2595
_cell_measurement_theta_max      25.683

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_F_000             2631
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132794
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.014
_diffrn_reflns_theta_max         25.729
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14184
_reflns_number_gt                11098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+3.3459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14184
_refine_ls_number_parameters     979
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
C1A C 0.1508(2) 0.7115(5) 0.34541(17) 0.0718(10) Uani 0.748(2) 1 d D U P A 1
H1AA H 0.1326 0.6631 0.3212 0.086 Uiso 0.748(2) 1 calc R U P A 1
H1AB H 0.1948 0.7222 0.3395 0.086 Uiso 0.748(2) 1 calc R U P A 1
Cl1A Cl 0.09702(7) 0.79054(10) 0.31476(9) 0.1255(7) Uani 0.748(2) 1 d D U P A 1
Cl2A Cl 0.16066(6) 0.69699(7) 0.42638(6) 0.0662(3) Uani 0.748(2) 1 d D U P A 1
C1B C 0.1506(13) 0.717(4) 0.3335(9) 0.085(3) Uani 0.114(2) 1 d D U P B 2
H1BA H 0.1745 0.6692 0.3268 0.102 Uiso 0.114(2) 1 calc R U P B 2
H1BB H 0.1813 0.7622 0.3377 0.102 Uiso 0.114(2) 1 calc R U P B 2
Cl1B Cl 0.0826(4) 0.7312(8) 0.2671(4) 0.101(3) Uani 0.114(2) 1 d D U P B 2
Cl2B Cl 0.1313(4) 0.7071(7) 0.4036(4) 0.103(3) Uani 0.114(2) 1 d D U P B 2
C1C C 0.0644(9) 0.631(2) 0.4197(11) 0.072(5) Uani 0.0653(14) 1 d D U P C 3
H1CA H 0.0525 0.5915 0.3846 0.087 Uiso 0.0653(14) 1 calc R U P C 3
H1CB H 0.0402 0.6802 0.4028 0.087 Uiso 0.0653(14) 1 calc R U P C 3
Cl1C Cl 0.0390(5) 0.5976(5) 0.4830(4) 0.072(3) Uani 0.0653(14) 1 d D U P C 3
Cl2C Cl 0.1486(5) 0.6485(9) 0.4413(5) 0.081(3) Uani 0.0653(14) 1 d D U P C 3
C1D C 0.073(3) 0.7790(15) 0.2820(13) 0.088(4) Uani 0.0727(15) 1 d D U P D 4
H1DA H 0.1028 0.8097 0.2631 0.106 Uiso 0.0727(15) 1 calc R U P D 4
H1DB H 0.0275 0.7844 0.2522 0.106 Uiso 0.0727(15) 1 calc R U P D 4
Cl1D Cl 0.0749(7) 0.8239(7) 0.3523(6) 0.109(4) Uani 0.0727(15) 1 d D U P D 4
Cl2D Cl 0.0956(6) 0.6813(8) 0.2812(7) 0.097(3) Uani 0.0727(15) 1 d D U P D 4
B1 B 0.35857(8) 0.60278(9) 0.82042(7) 0.0220(3) Uani 1 1 d D . . . .
C2 C 0.42349(7) 0.57091(8) 0.87855(7) 0.0246(3) Uani 1 1 d D . . . .
H2A H 0.4072 0.5393 0.9088 0.029 Uiso 1 1 calc R U . . .
H2B H 0.4496 0.5354 0.8595 0.029 Uiso 1 1 calc R U . . .
C3 C 0.47017(7) 0.63460(9) 0.91698(7) 0.0316(3) Uani 1 1 d D . . . .
H3A H 0.4872 0.6661 0.8878 0.047 Uiso 1 1 calc R U . . .
H3B H 0.5075 0.6098 0.9495 0.047 Uiso 1 1 calc R U . . .
H3C H 0.4457 0.6686 0.9383 0.047 Uiso 1 1 calc R U . . .
C4 C 0.31066(7) 0.52680(9) 0.78839(7) 0.0270(3) Uani 1 1 d D . . . .
H4A H 0.2973 0.5008 0.8232 0.032 Uiso 1 1 calc R U . . .
H4B H 0.2696 0.5477 0.7572 0.032 Uiso 1 1 calc R U . . .
C5 C 0.33852(8) 0.46357(9) 0.75408(8) 0.0345(4) Uani 1 1 d D . . . .
H5A H 0.3068 0.4198 0.7420 0.052 Uiso 1 1 calc R U . . .
H5B H 0.3810 0.4443 0.7829 0.052 Uiso 1 1 calc R U . . .
H5C H 0.3457 0.4859 0.7152 0.052 Uiso 1 1 calc R U . . .
C6 C 0.31567(7) 0.66633(9) 0.84842(7) 0.0256(3) Uani 1 1 d D . . . .
H6A H 0.3433 0.7138 0.8631 0.031 Uiso 1 1 calc R U . . .
H6B H 0.2759 0.6823 0.8129 0.031 Uiso 1 1 calc R U . . .
C7 C 0.29296(8) 0.63479(10) 0.90439(8) 0.0351(4) Uani 1 1 d D . . . .
H7A H 0.2684 0.6759 0.9191 0.053 Uiso 1 1 calc R U . . .
H7B H 0.3320 0.6193 0.9400 0.053 Uiso 1 1 calc R U . . .
H7C H 0.2640 0.5891 0.8898 0.053 Uiso 1 1 calc R U . . .
C8 C 0.39118(7) 0.64028(8) 0.76638(6) 0.0206(3) Uani 1 1 d D . . . .
N9 N 0.38003(5) 0.71235(6) 0.73252(5) 0.0195(2) Uani 1 1 d . . . . .
C10 C 0.33404(7) 0.77322(8) 0.73734(6) 0.0210(3) Uani 1 1 d . . . . .
C11 C 0.26610(7) 0.76173(9) 0.70533(7) 0.0247(3) Uani 1 1 d . . . . .
C12 C 0.23951(7) 0.68599(9) 0.66957(7) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.2734 0.6440 0.6871 0.036 Uiso 1 1 calc R U . . .
C13 C 0.23071(8) 0.69321(10) 0.59734(8) 0.0368(4) Uani 1 1 d . . . . .
H13A H 0.2114 0.6445 0.5755 0.055 Uiso 1 1 calc R U . . .
H13B H 0.2741 0.7025 0.5909 0.055 Uiso 1 1 calc R U . . .
H13C H 0.2009 0.7373 0.5794 0.055 Uiso 1 1 calc R U . . .
C14 C 0.17418(8) 0.65889(11) 0.68000(8) 0.0395(4) Uani 1 1 d . . . . .
H14A H 0.1391 0.6975 0.6612 0.059 Uiso 1 1 calc R U . . .
H14B H 0.1804 0.6541 0.7263 0.059 Uiso 1 1 calc R U . . .
H14C H 0.1613 0.6077 0.6592 0.059 Uiso 1 1 calc R U . . .
C15 C 0.22378(8) 0.82407(9) 0.70676(7) 0.0302(3) Uani 1 1 d . . . . .
H15 H 0.1774 0.8191 0.6853 0.036 Uiso 1 1 calc R U . . .
C16 C 0.24799(8) 0.89311(9) 0.73891(7) 0.0318(3) Uani 1 1 d . . . . .
H16 H 0.2182 0.9350 0.7390 0.038 Uiso 1 1 calc R U . . .
C17 C 0.31505(8) 0.90172(9) 0.77093(7) 0.0285(3) Uani 1 1 d . . . . .
H17 H 0.3307 0.9493 0.7932 0.034 Uiso 1 1 calc R U . . .
C18 C 0.36020(7) 0.84156(8) 0.77107(6) 0.0231(3) Uani 1 1 d . . . . .
C19 C 0.43378(7) 0.85167(8) 0.80757(7) 0.0240(3) Uani 1 1 d . . . . .
H19 H 0.4577 0.8032 0.8007 0.029 Uiso 1 1 calc R U . . .
C20 C 0.44428(8) 0.86010(9) 0.87993(7) 0.0299(3) Uani 1 1 d . . . . .
H20A H 0.4210 0.9072 0.8878 0.045 Uiso 1 1 calc R U . . .
H20B H 0.4920 0.8650 0.9027 0.045 Uiso 1 1 calc R U . . .
H20C H 0.4265 0.8136 0.8956 0.045 Uiso 1 1 calc R U . . .
C020 C 0.18942(9) 0.44684(11) 0.57961(9) 0.0470(4) Uani 1 1 d . . . . .
H02A H 0.2141 0.4767 0.5559 0.070 Uiso 1 1 calc R U . . .
H02B H 0.2152 0.4451 0.6254 0.070 Uiso 1 1 calc R U . . .
H02C H 0.1465 0.4725 0.5747 0.070 Uiso 1 1 calc R U . . .
C21 C 0.46442(8) 0.92231(9) 0.78323(7) 0.0296(3) Uani 1 1 d . . . . .
H21A H 0.4547 0.9186 0.7364 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5128 0.9225 0.8037 0.044 Uiso 1 1 calc R U . . .
H21C H 0.4454 0.9711 0.7940 0.044 Uiso 1 1 calc R U . . .
C22 C 0.42073(7) 0.72111(8) 0.69546(6) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.42654(7) 0.78867(8) 0.65521(6) 0.0213(3) Uani 1 1 d . . . . .
C24 C 0.48911(7) 0.81044(8) 0.65140(7) 0.0239(3) Uani 1 1 d . . . . .
H24 H 0.5275 0.7820 0.6752 0.029 Uiso 1 1 calc R U . . .
C25 C 0.49587(8) 0.87305(8) 0.61327(7) 0.0273(3) Uani 1 1 d . . . . .
H25 H 0.5387 0.8868 0.6107 0.033 Uiso 1 1 calc R U . . .
C26 C 0.44062(8) 0.91565(9) 0.57888(7) 0.0288(3) Uani 1 1 d . . . . .
H26 H 0.4453 0.9585 0.5526 0.035 Uiso 1 1 calc R U . . .
C27 C 0.37847(8) 0.89555(9) 0.58301(7) 0.0281(3) Uani 1 1 d . . . . .
H27 H 0.3405 0.9252 0.5599 0.034 Uiso 1 1 calc R U . . .
C28 C 0.37112(7) 0.83251(8) 0.62049(6) 0.0246(3) Uani 1 1 d . . . . .
H28 H 0.3281 0.8189 0.6226 0.029 Uiso 1 1 calc R U . . .
N29 N 0.45805(5) 0.65559(6) 0.70387(5) 0.0198(2) Uani 1 1 d . . . . .
C30 C 0.50127(7) 0.63249(8) 0.66662(6) 0.0207(3) Uani 1 1 d . . . . .
C31 C 0.47098(7) 0.60871(8) 0.60308(7) 0.0232(3) Uani 1 1 d . . . . .
C32 C 0.39602(7) 0.60303(9) 0.57346(7) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.3752 0.6219 0.6063 0.032 Uiso 1 1 calc R U . . .
C33 C 0.37565(9) 0.51720(10) 0.55851(9) 0.0410(4) Uani 1 1 d . . . . .
H33A H 0.3272 0.5139 0.5396 0.062 Uiso 1 1 calc R U . . .
H33B H 0.3894 0.4864 0.5984 0.062 Uiso 1 1 calc R U . . .
H33C H 0.3973 0.4962 0.5280 0.062 Uiso 1 1 calc R U . . .
C34 C 0.37038(8) 0.65486(10) 0.51407(7) 0.0373(4) Uani 1 1 d . . . . .
H34A H 0.3876 0.6355 0.4799 0.056 Uiso 1 1 calc R U . . .
H34B H 0.3854 0.7091 0.5250 0.056 Uiso 1 1 calc R U . . .
H34C H 0.3216 0.6534 0.4991 0.056 Uiso 1 1 calc R U . . .
C35 C 0.51329(7) 0.58847(8) 0.56725(7) 0.0267(3) Uani 1 1 d . . . . .
H35 H 0.4948 0.5732 0.5235 0.032 Uiso 1 1 calc R U . . .
C36 C 0.58157(7) 0.59036(8) 0.59447(7) 0.0276(3) Uani 1 1 d . . . . .
H36 H 0.6095 0.5763 0.5693 0.033 Uiso 1 1 calc R U . . .
C37 C 0.60964(7) 0.61244(8) 0.65801(7) 0.0253(3) Uani 1 1 d . . . . .
H37 H 0.6567 0.6123 0.6762 0.030 Uiso 1 1 calc R U . . .
C38 C 0.57012(7) 0.63496(8) 0.69592(7) 0.0224(3) Uani 1 1 d . . . . .
C39 C 0.60113(7) 0.66218(9) 0.76515(7) 0.0264(3) Uani 1 1 d . . . . .
H39 H 0.5686 0.6984 0.7759 0.032 Uiso 1 1 calc R U . . .
C40 C 0.66549(8) 0.70825(11) 0.77384(8) 0.0399(4) Uani 1 1 d . . . . .
H40A H 0.6995 0.6732 0.7666 0.060 Uiso 1 1 calc R U . . .
H40B H 0.6812 0.7295 0.8177 0.060 Uiso 1 1 calc R U . . .
H40C H 0.6571 0.7516 0.7428 0.060 Uiso 1 1 calc R U . . .
C41 C 0.61402(8) 0.59355(10) 0.81299(7) 0.0340(4) Uani 1 1 d . . . . .
H41A H 0.5716 0.5686 0.8113 0.051 Uiso 1 1 calc R U . . .
H41B H 0.6356 0.6133 0.8566 0.051 Uiso 1 1 calc R U . . .
H41C H 0.6431 0.5549 0.8016 0.051 Uiso 1 1 calc R U . . .
C42 C 0.43981(7) 0.60658(8) 0.74616(6) 0.0213(3) Uani 1 1 d . . . . .
H42 H 0.4587 0.5563 0.7593 0.026 Uiso 1 1 calc R U . . .
C50 C 0.14138(7) 0.29867(10) 0.40192(7) 0.0301(3) Uani 1 1 d D U . . .
B43 B 0.15431(12) 0.38766(15) 0.37912(12) 0.0330(6) Uani 0.856(3) 1 d D U P E 1
C44 C 0.23253(17) 0.41552(17) 0.40923(14) 0.0322(7) Uani 0.856(3) 1 d D U P E 1
H44A H 0.2437 0.4196 0.4567 0.039 Uiso 0.856(3) 1 calc R U P E 1
H44B H 0.2618 0.3750 0.3995 0.039 Uiso 0.856(3) 1 calc R U P E 1
C45 C 0.2461(3) 0.4952(3) 0.3819(3) 0.0514(13) Uani 0.856(3) 1 d D U P E 1
H45A H 0.2922 0.5113 0.4035 0.077 Uiso 0.856(3) 1 calc R U P E 1
H45B H 0.2156 0.5350 0.3894 0.077 Uiso 0.856(3) 1 calc R U P E 1
H45C H 0.2393 0.4901 0.3356 0.077 Uiso 0.856(3) 1 calc R U P E 1
C46 C 0.13279(10) 0.38164(13) 0.30011(9) 0.0399(5) Uani 0.856(3) 1 d D U P E 1
H46A H 0.0855 0.3654 0.2843 0.048 Uiso 0.856(3) 1 calc R U P E 1
H46B H 0.1358 0.4350 0.2829 0.048 Uiso 0.856(3) 1 calc R U P E 1
C47 C 0.17316(13) 0.32547(18) 0.27146(12) 0.0513(7) Uani 0.856(3) 1 d D U P E 1
H47A H 0.1574 0.3292 0.2243 0.077 Uiso 0.856(3) 1 calc R U P E 1
H47B H 0.1675 0.2714 0.2846 0.077 Uiso 0.856(3) 1 calc R U P E 1
H47C H 0.2204 0.3399 0.2871 0.077 Uiso 0.856(3) 1 calc R U P E 1
C48 C 0.10456(12) 0.45229(15) 0.39790(12) 0.0434(6) Uani 0.856(3) 1 d D U P E 1
H48A H 0.1254 0.4680 0.4433 0.052 Uiso 0.856(3) 1 calc R U P E 1
H48B H 0.1030 0.4997 0.3711 0.052 Uiso 0.856(3) 1 calc R U P E 1
C49 C 0.03256(12) 0.42764(16) 0.39030(14) 0.0593(7) Uani 0.856(3) 1 d D U P E 1
H49A H 0.0072 0.4735 0.3969 0.089 Uiso 0.856(3) 1 calc R U P E 1
H49B H 0.0324 0.3871 0.4222 0.089 Uiso 0.856(3) 1 calc R U P E 1
H49C H 0.0121 0.4066 0.3469 0.089 Uiso 0.856(3) 1 calc R U P E 1
B43' B 0.1680(7) 0.3797(8) 0.3690(7) 0.039(2) Uani 0.144(3) 1 d D U P E 2
C44' C 0.2306(11) 0.4281(11) 0.4174(9) 0.039(3) Uani 0.144(3) 1 d D U P E 2
H44X H 0.2161 0.4511 0.4527 0.047 Uiso 0.144(3) 1 calc R U P E 2
H44Y H 0.2670 0.3905 0.4369 0.047 Uiso 0.144(3) 1 calc R U P E 2
C45' C 0.2582(16) 0.4942(17) 0.3852(18) 0.038(4) Uani 0.144(3) 1 d D U P E 2
H45X H 0.2976 0.5171 0.4164 0.058 Uiso 0.144(3) 1 calc R U P E 2
H45Y H 0.2242 0.5350 0.3699 0.058 Uiso 0.144(3) 1 calc R U P E 2
H45Z H 0.2706 0.4728 0.3486 0.058 Uiso 0.144(3) 1 calc R U P E 2
C46' C 0.1909(6) 0.3576(8) 0.3046(6) 0.042(2) Uani 0.144(3) 1 d D U P E 2
H46X H 0.2049 0.4071 0.2885 0.050 Uiso 0.144(3) 1 calc R U P E 2
H46Y H 0.2309 0.3237 0.3191 0.050 Uiso 0.144(3) 1 calc R U P E 2
C47' C 0.1408(9) 0.3163(11) 0.2467(7) 0.063(4) Uani 0.144(3) 1 d D U P E 2
H47X H 0.1570 0.3193 0.2091 0.094 Uiso 0.144(3) 1 calc R U P E 2
H47Y H 0.0974 0.3423 0.2369 0.094 Uiso 0.144(3) 1 calc R U P E 2
H47Z H 0.1363 0.2610 0.2574 0.094 Uiso 0.144(3) 1 calc R U P E 2
C48' C 0.1037(5) 0.4404(7) 0.3472(6) 0.040(2) Uani 0.144(3) 1 d D U P E 2
H48X H 0.1170 0.4873 0.3272 0.048 Uiso 0.144(3) 1 calc R U P E 2
H48Y H 0.0674 0.4141 0.3137 0.048 Uiso 0.144(3) 1 calc R U P E 2
C49' C 0.0759(8) 0.4681(11) 0.4000(7) 0.053(4) Uani 0.144(3) 1 d D U P E 2
H49X H 0.0353 0.4989 0.3810 0.079 Uiso 0.144(3) 1 calc R U P E 2
H49Y H 0.1090 0.5008 0.4307 0.079 Uiso 0.144(3) 1 calc R U P E 2
H49Z H 0.0653 0.4224 0.4226 0.079 Uiso 0.144(3) 1 calc R U P E 2
N51 N 0.17707(6) 0.24951(7) 0.45323(5) 0.0236(3) Uani 1 1 d . . . . .
C52 C 0.24053(7) 0.26862(8) 0.50016(6) 0.0220(3) Uani 1 1 d . . . . .
C53 C 0.24092(7) 0.32370(8) 0.54837(7) 0.0241(3) Uani 1 1 d . . . . .
C54 C 0.17755(8) 0.36298(9) 0.55291(7) 0.0310(3) Uani 1 1 d . . . . .
H54 H 0.1460 0.3664 0.5082 0.037 Uiso 1 1 calc R U . . .
C55 C 0.14335(9) 0.31484(12) 0.59297(9) 0.0477(5) Uani 1 1 d . . . . .
H55A H 0.1038 0.3430 0.5959 0.072 Uiso 1 1 calc R U . . .
H55B H 0.1742 0.3070 0.6363 0.072 Uiso 1 1 calc R U . . .
H55C H 0.1301 0.2636 0.5724 0.072 Uiso 1 1 calc R U . . .
C56 C 0.30246(7) 0.34137(9) 0.59216(7) 0.0275(3) Uani 1 1 d . . . . .
H56 H 0.3049 0.3781 0.6256 0.033 Uiso 1 1 calc R U . . .
C57 C 0.36022(7) 0.30648(9) 0.58795(7) 0.0283(3) Uani 1 1 d . . . . .
H57 H 0.4017 0.3197 0.6184 0.034 Uiso 1 1 calc R U . . .
C58 C 0.35818(7) 0.25270(8) 0.54005(7) 0.0257(3) Uani 1 1 d . . . . .
H58 H 0.3983 0.2294 0.5377 0.031 Uiso 1 1 calc R U . . .
C59 C 0.29775(7) 0.23209(8) 0.49484(7) 0.0225(3) Uani 1 1 d . . . . .
C60 C 0.29792(7) 0.17230(8) 0.44300(7) 0.0257(3) Uani 1 1 d . . . . .
H60 H 0.2506 0.1616 0.4175 0.031 Uiso 1 1 calc R U . . .
C61 C 0.33364(9) 0.20458(10) 0.39684(8) 0.0376(4) Uani 1 1 d . . . . .
H61A H 0.3324 0.1652 0.3636 0.056 Uiso 1 1 calc R U . . .
H61B H 0.3801 0.2165 0.4209 0.056 Uiso 1 1 calc R U . . .
H61C H 0.3113 0.2527 0.3764 0.056 Uiso 1 1 calc R U . . .
C62 C 0.32929(8) 0.09428(9) 0.47271(8) 0.0320(3) Uani 1 1 d . . . . .
H62A H 0.3233 0.0548 0.4387 0.048 Uiso 1 1 calc R U . . .
H62B H 0.3077 0.0762 0.5041 0.048 Uiso 1 1 calc R U . . .
H62C H 0.3770 0.1020 0.4943 0.048 Uiso 1 1 calc R U . . .
C63 C 0.14689(7) 0.17918(9) 0.45166(7) 0.0251(3) Uani 1 1 d . . . . .
C64 C 0.16990(7) 0.11019(9) 0.49311(7) 0.0258(3) Uani 1 1 d . . . . .
C65 C 0.16613(7) 0.03608(9) 0.46459(8) 0.0323(3) Uani 1 1 d . . . . .
H65 H 0.1492 0.0312 0.4191 0.039 Uiso 1 1 calc R U . . .
C66 C 0.18687(8) -0.03017(10) 0.50209(9) 0.0387(4) Uani 1 1 d . . . . .
H66 H 0.1843 -0.0803 0.4822 0.046 Uiso 1 1 calc R U . . .
C67 C 0.21133(8) -0.02372(10) 0.56820(9) 0.0385(4) Uani 1 1 d . . . . .
H67 H 0.2254 -0.0694 0.5939 0.046 Uiso 1 1 calc R U . . .
C68 C 0.21541(7) 0.04928(10) 0.59705(8) 0.0347(4) Uani 1 1 d . . . . .
H68 H 0.2320 0.0535 0.6426 0.042 Uiso 1 1 calc R U . . .
N69 N 0.09151(6) 0.18137(8) 0.40087(6) 0.0302(3) Uani 1 1 d . . . . .
C69 C 0.19552(7) 0.11628(9) 0.56007(7) 0.0293(3) Uani 1 1 d . . . . .
H69 H 0.1993 0.1664 0.5802 0.035 Uiso 1 1 calc R U . . .
C70 C 0.03888(7) 0.12357(10) 0.38171(7) 0.0358(4) Uani 1 1 d . . . . .
C71 C 0.03324(9) 0.07961(12) 0.32642(8) 0.0461(5) Uani 1 1 d . . . . .
C72 C 0.08196(11) 0.08628(15) 0.28796(9) 0.0626(6) Uani 1 1 d . . . . .
H72 H 0.1205 0.1187 0.3137 0.075 Uiso 1 1 calc R U . . .
C73 C 0.04955(14) 0.12966(18) 0.22426(11) 0.0876(9) Uani 1 1 d . . . . .
H73A H 0.0819 0.1349 0.2004 0.131 Uiso 1 1 calc R U . . .
H73B H 0.0351 0.1820 0.2333 0.131 Uiso 1 1 calc R U . . .
H73C H 0.0109 0.0997 0.1984 0.131 Uiso 1 1 calc R U . . .
C74 C 0.10924(12) 0.00662(17) 0.27571(12) 0.0860(9) Uani 1 1 d . . . . .
H74A H 0.0733 -0.0245 0.2468 0.129 Uiso 1 1 calc R U . . .
H74B H 0.1273 -0.0213 0.3167 0.129 Uiso 1 1 calc R U . . .
H74C H 0.1447 0.0145 0.2558 0.129 Uiso 1 1 calc R U . . .
C75 C -0.02056(10) 0.02836(13) 0.30642(9) 0.0562(5) Uani 1 1 d . . . . .
H75 H -0.0260 -0.0030 0.2691 0.067 Uiso 1 1 calc R U . . .
C76 C -0.06581(10) 0.02248(14) 0.33993(10) 0.0595(6) Uani 1 1 d . . . . .
H76 H -0.1025 -0.0124 0.3253 0.071 Uiso 1 1 calc R U . . .
C77 C -0.05871(9) 0.06654(13) 0.39450(9) 0.0541(5) Uani 1 1 d . . . . .
H77 H -0.0905 0.0612 0.4172 0.065 Uiso 1 1 calc R U . . .
C78 C -0.00579(8) 0.11897(11) 0.41732(8) 0.0399(4) Uani 1 1 d . . . . .
C79 C 0.00105(8) 0.16744(12) 0.47710(8) 0.0433(4) Uani 0.796(5) 1 d D U P F 1
H79 H 0.0407 0.2026 0.4842 0.052 Uiso 0.796(5) 1 calc R U P F 1
C80 C -0.05974(15) 0.2179(2) 0.46720(14) 0.0653(10) Uani 0.796(5) 1 d D U P F 1
H80A H -0.0552 0.2494 0.5059 0.098 Uiso 0.796(5) 1 calc R U P F 1
H80B H -0.0992 0.1843 0.4589 0.098 Uiso 0.796(5) 1 calc R U P F 1
H80C H -0.0644 0.2529 0.4303 0.098 Uiso 0.796(5) 1 calc R U P F 1
C81 C 0.01243(14) 0.11357(18) 0.53583(11) 0.0509(8) Uani 0.796(5) 1 d D U P F 1
H81A H 0.0179 0.1456 0.5745 0.076 Uiso 0.796(5) 1 calc R U P F 1
H81B H 0.0527 0.0821 0.5410 0.076 Uiso 0.796(5) 1 calc R U P F 1
H81C H -0.0260 0.0786 0.5295 0.076 Uiso 0.796(5) 1 calc R U P F 1
C79' C 0.00105(8) 0.16744(12) 0.47710(8) 0.0433(4) Uani 0.204(5) 1 d D U P F 2
H79' H 0.0500 0.1702 0.4997 0.052 Uiso 0.204(5) 1 calc R U P F 2
C80' C -0.0243(7) 0.2604(6) 0.4665(6) 0.061(3) Uani 0.204(5) 1 d D U P F 2
H80X H -0.0181 0.2852 0.5085 0.092 Uiso 0.204(5) 1 calc R U P F 2
H80Y H -0.0715 0.2620 0.4414 0.092 Uiso 0.204(5) 1 calc R U P F 2
H80Z H 0.0019 0.2888 0.4433 0.092 Uiso 0.204(5) 1 calc R U P F 2
C81' C -0.0307(7) 0.1396(8) 0.5294(5) 0.069(4) Uani 0.204(5) 1 d D U P F 2
H81X H -0.0124 0.1706 0.5687 0.104 Uiso 0.204(5) 1 calc R U P F 2
H81Y H -0.0207 0.0838 0.5388 0.104 Uiso 0.204(5) 1 calc R U P F 2
H81Z H -0.0791 0.1470 0.5134 0.104 Uiso 0.204(5) 1 calc R U P F 2
C82 C 0.08812(7) 0.25337(10) 0.37124(7) 0.0334(4) Uani 1 1 d . . . . .
H82 H 0.0532 0.2693 0.3343 0.040 Uiso 1 1 calc R 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
C1A Cl2A 1.730(3) . ?
C1A Cl1A 1.754(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B Cl2B 1.704(16) . ?
C1B Cl1B 1.717(16) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C Cl2C 1.717(15) . ?
C1C Cl1C 1.720(15) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D Cl1D 1.704(16) . ?
C1D Cl2D 1.727(16) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
B1 C6 1.641(2) . ?
B1 C2 1.648(2) . ?
B1 C4 1.657(2) . ?
B1 C8 1.661(2) . ?
C2 C3 1.530(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.525(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.5359(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C42 1.3592(19) . ?
C8 N9 1.4125(17) . ?
N9 C22 1.3532(17) . ?
N9 C10 1.4433(17) . ?
C10 C18 1.395(2) . ?
C10 C11 1.403(2) . ?
C11 C15 1.392(2) . ?
C11 C12 1.521(2) . ?
C12 C13 1.533(2) . ?
C12 C14 1.533(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.522(2) . ?
C19 C20 1.5306(19) . ?
C19 C21 1.532(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C020 C54 1.531(2) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N29 1.3435(17) . ?
C22 C23 1.4727(19) . ?
C23 C24 1.396(2) . ?
C23 C28 1.398(2) . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N29 C42 1.3807(17) . ?
N29 C30 1.4465(17) . ?
C30 C31 1.3963(19) . ?
C30 C38 1.397(2) . ?
C31 C35 1.3952(19) . ?
C31 C32 1.517(2) . ?
C32 C34 1.522(2) . ?
C32 C33 1.528(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.380(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.3933(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.522(2) . ?
C39 C40 1.527(2) . ?
C39 C41 1.533(2) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C50 C82 1.358(2) . ?
C50 N51 1.4150(18) . ?
C50 B43 1.641(3) . ?
C50 B43' 1.723(13) . ?
B43 C46 1.645(3) . ?
B43 C44 1.647(4) . ?
B43 C48 1.654(3) . ?
C44 C45 1.541(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.533(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.534(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
B43' C44' 1.638(14) . ?
B43' C48' 1.654(13) . ?
B43' C46' 1.661(13) . ?
C44' C45' 1.530(15) . ?
C44' H44X 0.9900 . ?
C44' H44Y 0.9900 . ?
C45' H45X 0.9800 . ?
C45' H45Y 0.9800 . ?
C45' H45Z 0.9800 . ?
C46' C47' 1.545(13) . ?
C46' H46X 0.9900 . ?
C46' H46Y 0.9900 . ?
C47' H47X 0.9800 . ?
C47' H47Y 0.9800 . ?
C47' H47Z 0.9800 . ?
C48' C49' 1.516(13) . ?
C48' H48X 0.9900 . ?
C48' H48Y 0.9900 . ?
C49' H49X 0.9800 . ?
C49' H49Y 0.9800 . ?
C49' H49Z 0.9800 . ?
N51 C63 1.3497(19) . ?
N51 C52 1.4518(18) . ?
C52 C59 1.3923(19) . ?
C52 C53 1.405(2) . ?
C53 C56 1.389(2) . ?
C53 C54 1.523(2) . ?
C54 C55 1.528(2) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.382(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.520(2) . ?
C60 C61 1.530(2) . ?
C60 C62 1.534(2) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N69 1.3426(18) . ?
C63 C64 1.470(2) . ?
C64 C65 1.396(2) . ?
C64 C69 1.397(2) . ?
C65 C66 1.382(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.382(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(2) . ?
C68 H68 0.9500 . ?
N69 C82 1.375(2) . ?
N69 C70 1.4452(19) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(2) . ?
C70 C78 1.392(2) . ?
C71 C75 1.391(2) . ?
C71 C72 1.514(3) . ?
C72 C74 1.526(4) . ?
C72 C73 1.536(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.370(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.374(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.396(2) . ?
C77 H77 0.9500 . ?
C78 C79' 1.511(3) . ?
C78 C79 1.511(3) . ?
C79 C80 1.502(3) . ?
C79 C81 1.532(3) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C79' C81' 1.560(9) . ?
C79' C80' 1.661(9) . ?
C79' H79' 1.0000 . ?
C80' H80X 0.9800 . ?
C80' H80Y 0.9800 . ?
C80' H80Z 0.9800 . ?
C81' H81X 0.9800 . ?
C81' H81Y 0.9800 . ?
C81' H81Z 0.9800 . ?
C82 H82 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
Cl2A C1A Cl1A 111.1(3) . . ?
Cl2A C1A H1AA 109.4 . . ?
Cl1A C1A H1AA 109.4 . . ?
Cl2A C1A H1AB 109.4 . . ?
Cl1A C1A H1AB 109.4 . . ?
H1AA C1A H1AB 108.0 . . ?
Cl2B C1B Cl1B 113.7(14) . . ?
Cl2B C1B H1BA 108.8 . . ?
Cl1B C1B H1BA 108.8 . . ?
Cl2B C1B H1BB 108.8 . . ?
Cl1B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
Cl2C C1C Cl1C 112.6(14) . . ?
Cl2C C1C H1CA 109.1 . . ?
Cl1C C1C H1CA 109.1 . . ?
Cl2C C1C H1CB 109.1 . . ?
Cl1C C1C H1CB 109.1 . . ?
H1CA C1C H1CB 107.8 . . ?
Cl1D C1D Cl2D 120.6(18) . . ?
Cl1D C1D H1DA 107.2 . . ?
Cl2D C1D H1DA 107.2 . . ?
Cl1D C1D H1DB 107.2 . . ?
Cl2D C1D H1DB 107.2 . . ?
H1DA C1D H1DB 106.8 . . ?
C6 B1 C2 110.68(11) . . ?
C6 B1 C4 109.62(11) . . ?
C2 B1 C4 108.93(11) . . ?
C6 B1 C8 113.86(11) . . ?
C2 B1 C8 104.20(11) . . ?
C4 B1 C8 109.35(11) . . ?
C3 C2 B1 115.68(12) . . ?
C3 C2 H2A 108.4 . . ?
B1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
B1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 B1 118.66(12) . . ?
C5 C4 H4A 107.6 . . ?
B1 C4 H4A 107.6 . . ?
C5 C4 H4B 107.6 . . ?
B1 C4 H4B 107.6 . . ?
H4A C4 H4B 107.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 B1 113.92(12) . . ?
C7 C6 H6A 108.8 . . ?
B1 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
B1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C42 C8 N9 102.61(11) . . ?
C42 C8 B1 125.70(12) . . ?
N9 C8 B1 131.64(12) . . ?
C22 N9 C8 111.85(11) . . ?
C22 N9 C10 121.74(11) . . ?
C8 N9 C10 126.34(11) . . ?
C18 C10 C11 123.91(13) . . ?
C18 C10 N9 117.95(12) . . ?
C11 C10 N9 118.07(12) . . ?
C15 C11 C10 116.56(13) . . ?
C15 C11 C12 121.16(13) . . ?
C10 C11 C12 122.27(13) . . ?
C11 C12 C13 111.65(13) . . ?
C11 C12 C14 112.71(13) . . ?
C13 C12 C14 110.04(13) . . ?
C11 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 121.17(14) . . ?
C16 C15 H15 119.4 . . ?
C11 C15 H15 119.4 . . ?
C17 C16 C15 120.62(14) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.05(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C10 C18 C17 116.67(13) . . ?
C10 C18 C19 123.08(12) . . ?
C17 C18 C19 120.25(13) . . ?
C18 C19 C20 110.72(12) . . ?
C18 C19 C21 112.16(12) . . ?
C20 C19 C21 109.82(12) . . ?
C18 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C020 H02A 109.5 . . ?
C54 C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C54 C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N29 C22 N9 106.17(11) . . ?
N29 C22 C23 125.20(12) . . ?
N9 C22 C23 128.59(12) . . ?
C24 C23 C28 118.37(13) . . ?
C24 C23 C22 119.56(12) . . ?
C28 C23 C22 122.07(12) . . ?
C25 C24 C23 120.74(13) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.31(14) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.59(13) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.52(14) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.46(13) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C22 N29 C42 108.72(11) . . ?
C22 N29 C30 126.23(11) . . ?
C42 N29 C30 124.14(11) . . ?
C31 C30 C38 124.05(12) . . ?
C31 C30 N29 117.32(12) . . ?
C38 C30 N29 118.63(12) . . ?
C35 C31 C30 116.68(13) . . ?
C35 C31 C32 120.42(13) . . ?
C30 C31 C32 122.89(12) . . ?
C31 C32 C34 112.29(12) . . ?
C31 C32 C33 109.89(12) . . ?
C34 C32 C33 111.56(13) . . ?
C31 C32 H32 107.6 . . ?
C34 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 120.95(13) . . ?
C36 C35 H35 119.5 . . ?
C31 C35 H35 119.5 . . ?
C35 C36 C37 120.63(13) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 121.19(14) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C30 116.48(13) . . ?
C37 C38 C39 121.13(13) . . ?
C30 C38 C39 122.38(12) . . ?
C38 C39 C40 112.11(12) . . ?
C38 C39 C41 112.11(12) . . ?
C40 C39 C41 109.82(13) . . ?
C38 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C41 C39 H39 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C8 C42 N29 110.63(12) . . ?
C8 C42 H42 124.7 . . ?
N29 C42 H42 124.7 . . ?
C82 C50 N51 102.42(13) . . ?
C82 C50 B43 124.23(15) . . ?
N51 C50 B43 133.35(15) . . ?
C82 C50 B43' 125.0(5) . . ?
N51 C50 B43' 129.7(5) . . ?
C50 B43 C46 103.96(18) . . ?
C50 B43 C44 112.50(18) . . ?
C46 B43 C44 111.0(2) . . ?
C50 B43 C48 111.19(17) . . ?
C46 B43 C48 107.85(18) . . ?
C44 B43 C48 110.1(2) . . ?
C45 C44 B43 112.4(3) . . ?
C45 C44 H44A 109.1 . . ?
B43 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
B43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 B43 117.04(17) . . ?
C47 C46 H46A 108.0 . . ?
B43 C46 H46A 108.0 . . ?
C47 C46 H46B 108.0 . . ?
B43 C46 H46B 108.0 . . ?
H46A C46 H46B 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 B43 118.2(2) . . ?
C49 C48 H48A 107.8 . . ?
B43 C48 H48A 107.8 . . ?
C49 C48 H48B 107.8 . . ?
B43 C48 H48B 107.8 . . ?
H48A C48 H48B 107.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44' B43' C48' 107.5(12) . . ?
C44' B43' C46' 105.8(12) . . ?
C48' B43' C46' 108.8(10) . . ?
C44' B43' C50 115.8(10) . . ?
C48' B43' C50 106.0(8) . . ?
C46' B43' C50 112.7(9) . . ?
C45' C44' B43' 114.8(16) . . ?
C45' C44' H44X 108.6 . . ?
B43' C44' H44X 108.6 . . ?
C45' C44' H44Y 108.6 . . ?
B43' C44' H44Y 108.6 . . ?
H44X C44' H44Y 107.6 . . ?
C44' C45' H45X 109.5 . . ?
C44' C45' H45Y 109.5 . . ?
H45X C45' H45Y 109.5 . . ?
C44' C45' H45Z 109.5 . . ?
H45X C45' H45Z 109.5 . . ?
H45Y C45' H45Z 109.5 . . ?
C47' C46' B43' 119.4(11) . . ?
C47' C46' H46X 107.5 . . ?
B43' C46' H46X 107.5 . . ?
C47' C46' H46Y 107.5 . . ?
B43' C46' H46Y 107.5 . . ?
H46X C46' H46Y 107.0 . . ?
C46' C47' H47X 109.5 . . ?
C46' C47' H47Y 109.5 . . ?
H47X C47' H47Y 109.5 . . ?
C46' C47' H47Z 109.5 . . ?
H47X C47' H47Z 109.5 . . ?
H47Y C47' H47Z 109.5 . . ?
C49' C48' B43' 116.6(10) . . ?
C49' C48' H48X 108.1 . . ?
B43' C48' H48X 108.1 . . ?
C49' C48' H48Y 108.1 . . ?
B43' C48' H48Y 108.1 . . ?
H48X C48' H48Y 107.3 . . ?
C48' C49' H49X 109.5 . . ?
C48' C49' H49Y 109.5 . . ?
H49X C49' H49Y 109.5 . . ?
C48' C49' H49Z 109.5 . . ?
H49X C49' H49Z 109.5 . . ?
H49Y C49' H49Z 109.5 . . ?
C63 N51 C50 111.72(12) . . ?
C63 N51 C52 122.82(11) . . ?
C50 N51 C52 125.35(12) . . ?
C59 C52 C53 123.44(13) . . ?
C59 C52 N51 118.50(12) . . ?
C53 C52 N51 118.06(12) . . ?
C56 C53 C52 116.71(13) . . ?
C56 C53 C54 120.96(13) . . ?
C52 C53 C54 122.33(13) . . ?
C53 C54 C55 112.19(13) . . ?
C53 C54 C020 112.81(13) . . ?
C55 C54 C020 109.43(14) . . ?
C53 C54 H54 107.4 . . ?
C55 C54 H54 107.4 . . ?
C020 C54 H54 107.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C53 121.25(14) . . ?
C57 C56 H56 119.4 . . ?
C53 C56 H56 119.4 . . ?
C58 C57 C56 120.64(14) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 120.80(14) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C52 C59 C58 117.16(13) . . ?
C52 C59 C60 123.91(12) . . ?
C58 C59 C60 118.94(12) . . ?
C59 C60 C61 111.19(12) . . ?
C59 C60 C62 111.25(12) . . ?
C61 C60 C62 110.64(12) . . ?
C59 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N69 C63 N51 106.33(12) . . ?
N69 C63 C64 124.77(13) . . ?
N51 C63 C64 128.79(12) . . ?
C65 C64 C69 118.90(14) . . ?
C65 C64 C63 118.89(13) . . ?
C69 C64 C63 122.21(13) . . ?
C66 C65 C64 120.48(15) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 120.22(16) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 119.89(16) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 120.55(15) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C63 N69 C82 108.63(12) . . ?
C63 N69 C70 128.15(13) . . ?
C82 N69 C70 122.94(13) . . ?
C68 C69 C64 119.94(15) . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
C71 C70 C78 123.93(15) . . ?
C71 C70 N69 118.09(14) . . ?
C78 C70 N69 117.84(15) . . ?
C75 C71 C70 117.02(17) . . ?
C75 C71 C72 119.93(17) . . ?
C70 C71 C72 123.04(15) . . ?
C71 C72 C74 112.7(2) . . ?
C71 C72 C73 110.24(19) . . ?
C74 C72 C73 110.83(19) . . ?
C71 C72 H72 107.6 . . ?
C74 C72 H72 107.6 . . ?
C73 C72 H72 107.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C71 120.80(19) . . ?
C76 C75 H75 119.6 . . ?
C71 C75 H75 119.6 . . ?
C75 C76 C77 120.75(17) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C76 C77 C78 121.39(17) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C70 C78 C77 116.10(17) . . ?
C70 C78 C79' 123.12(15) . . ?
C77 C78 C79' 120.78(16) . . ?
C70 C78 C79 123.12(15) . . ?
C77 C78 C79 120.78(16) . . ?
C80 C79 C78 109.52(17) . . ?
C80 C79 C81 111.80(19) . . ?
C78 C79 C81 110.10(18) . . ?
C80 C79 H79 108.4 . . ?
C78 C79 H79 108.4 . . ?
C81 C79 H79 108.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C79' C81' 121.0(5) . . ?
C78 C79' C80' 117.1(4) . . ?
C81' C79' C80' 101.5(6) . . ?
C78 C79' H79' 105.3 . . ?
C81' C79' H79' 105.3 . . ?
C80' C79' H79' 105.3 . . ?
C79' C80' H80X 109.5 . . ?
C79' C80' H80Y 109.5 . . ?
H80X C80' H80Y 109.5 . . ?
C79' C80' H80Z 109.5 . . ?
H80X C80' H80Z 109.5 . . ?
H80Y C80' H80Z 109.5 . . ?
C79' C81' H81X 109.5 . . ?
C79' C81' H81Y 109.5 . . ?
H81X C81' H81Y 109.5 . . ?
C79' C81' H81Z 109.5 . . ?
H81X C81' H81Z 109.5 . . ?
H81Y C81' H81Z 109.5 . . ?
C50 C82 N69 110.89(13) . . ?
C50 C82 H82 124.6 . . ?
N69 C82 H82 124.6 . . ?

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
C6 B1 C2 C3 -54.70(16) . . . . ?
C4 B1 C2 C3 -175.29(12) . . . . ?
C8 B1 C2 C3 68.09(15) . . . . ?
C6 B1 C4 C5 174.76(12) . . . . ?
C2 B1 C4 C5 -63.99(16) . . . . ?
C8 B1 C4 C5 49.29(17) . . . . ?
C2 B1 C6 C7 -55.71(16) . . . . ?
C4 B1 C6 C7 64.47(16) . . . . ?
C8 B1 C6 C7 -172.68(12) . . . . ?
C6 B1 C8 C42 164.92(13) . . . . ?
C2 B1 C8 C42 44.23(17) . . . . ?
C4 B1 C8 C42 -72.10(17) . . . . ?
C6 B1 C8 N9 -12.0(2) . . . . ?
C2 B1 C8 N9 -132.66(14) . . . . ?
C4 B1 C8 N9 111.00(15) . . . . ?
C42 C8 N9 C22 -1.12(14) . . . . ?
B1 C8 N9 C22 176.30(13) . . . . ?
C42 C8 N9 C10 -178.14(12) . . . . ?
B1 C8 N9 C10 -0.7(2) . . . . ?
C22 N9 C10 C18 -71.01(16) . . . . ?
C8 N9 C10 C18 105.73(15) . . . . ?
C22 N9 C10 C11 106.06(15) . . . . ?
C8 N9 C10 C11 -77.20(17) . . . . ?
C18 C10 C11 C15 1.7(2) . . . . ?
N9 C10 C11 C15 -175.13(12) . . . . ?
C18 C10 C11 C12 -179.45(13) . . . . ?
N9 C10 C11 C12 3.68(19) . . . . ?
C15 C11 C12 C13 82.27(17) . . . . ?
C10 C11 C12 C13 -96.49(16) . . . . ?
C15 C11 C12 C14 -42.19(19) . . . . ?
C10 C11 C12 C14 139.06(14) . . . . ?
C10 C11 C15 C16 -0.7(2) . . . . ?
C12 C11 C15 C16 -179.57(13) . . . . ?
C11 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C11 C10 C18 C17 -1.4(2) . . . . ?
N9 C10 C18 C17 175.45(12) . . . . ?
C11 C10 C18 C19 177.66(12) . . . . ?
N9 C10 C18 C19 -5.46(19) . . . . ?
C16 C17 C18 C10 0.1(2) . . . . ?
C16 C17 C18 C19 -179.01(13) . . . . ?
C10 C18 C19 C20 -115.50(14) . . . . ?
C17 C18 C19 C20 63.56(17) . . . . ?
C10 C18 C19 C21 121.44(14) . . . . ?
C17 C18 C19 C21 -59.49(17) . . . . ?
C8 N9 C22 N29 0.61(15) . . . . ?
C10 N9 C22 N29 177.78(11) . . . . ?
C8 N9 C22 C23 -177.32(13) . . . . ?
C10 N9 C22 C23 -0.1(2) . . . . ?
N29 C22 C23 C24 -35.20(19) . . . . ?
N9 C22 C23 C24 142.37(14) . . . . ?
N29 C22 C23 C28 145.08(14) . . . . ?
N9 C22 C23 C28 -37.4(2) . . . . ?
C28 C23 C24 C25 -1.1(2) . . . . ?
C22 C23 C24 C25 179.15(12) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C24 C25 C26 C27 0.3(2) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
C26 C27 C28 C23 0.6(2) . . . . ?
C24 C23 C28 C27 0.4(2) . . . . ?
C22 C23 C28 C27 -179.84(13) . . . . ?
N9 C22 N29 C42 0.17(14) . . . . ?
C23 C22 N29 C42 178.19(12) . . . . ?
N9 C22 N29 C30 169.57(12) . . . . ?
C23 C22 N29 C30 -12.4(2) . . . . ?
C22 N29 C30 C31 -70.57(17) . . . . ?
C42 N29 C30 C31 97.29(15) . . . . ?
C22 N29 C30 C38 109.63(15) . . . . ?
C42 N29 C30 C38 -82.52(16) . . . . ?
C38 C30 C31 C35 -1.7(2) . . . . ?
N29 C30 C31 C35 178.45(12) . . . . ?
C38 C30 C31 C32 177.10(13) . . . . ?
N29 C30 C31 C32 -2.69(19) . . . . ?
C35 C31 C32 C34 -59.67(18) . . . . ?
C30 C31 C32 C34 121.52(15) . . . . ?
C35 C31 C32 C33 65.13(17) . . . . ?
C30 C31 C32 C33 -113.68(15) . . . . ?
C30 C31 C35 C36 1.5(2) . . . . ?
C32 C31 C35 C36 -177.36(13) . . . . ?
C31 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C38 -1.4(2) . . . . ?
C36 C37 C38 C30 1.2(2) . . . . ?
C36 C37 C38 C39 -177.71(13) . . . . ?
C31 C30 C38 C37 0.4(2) . . . . ?
N29 C30 C38 C37 -179.77(12) . . . . ?
C31 C30 C38 C39 179.29(13) . . . . ?
N29 C30 C38 C39 -0.92(19) . . . . ?
C37 C38 C39 C40 35.13(19) . . . . ?
C30 C38 C39 C40 -143.67(14) . . . . ?
C37 C38 C39 C41 -88.94(16) . . . . ?
C30 C38 C39 C41 92.26(16) . . . . ?
N9 C8 C42 N29 1.20(14) . . . . ?
B1 C8 C42 N29 -176.42(12) . . . . ?
C22 N29 C42 C8 -0.92(15) . . . . ?
C30 N29 C42 C8 -170.59(12) . . . . ?
C82 C50 B43 C46 -40.5(2) . . . . ?
N51 C50 B43 C46 139.38(17) . . . . ?
C82 C50 B43 C44 -160.7(2) . . . . ?
N51 C50 B43 C44 19.2(3) . . . . ?
C82 C50 B43 C48 75.3(2) . . . . ?
N51 C50 B43 C48 -104.8(2) . . . . ?
C50 B43 C44 C45 173.8(4) . . . . ?
C46 B43 C44 C45 57.7(4) . . . . ?
C48 B43 C44 C45 -61.6(4) . . . . ?
C50 B43 C46 C47 -62.7(2) . . . . ?
C44 B43 C46 C47 58.5(3) . . . . ?
C48 B43 C46 C47 179.2(2) . . . . ?
C50 B43 C48 C49 -38.8(3) . . . . ?
C46 B43 C48 C49 74.5(3) . . . . ?
C44 B43 C48 C49 -164.2(2) . . . . ?
C82 C50 B43' C44' 176.1(12) . . . . ?
N51 C50 B43' C44' -26.7(15) . . . . ?
C82 C50 B43' C48' 57.0(10) . . . . ?
N51 C50 B43' C48' -145.7(6) . . . . ?
C82 C50 B43' C46' -61.9(10) . . . . ?
N51 C50 B43' C46' 95.4(10) . . . . ?
C48' B43' C44' C45' -68(3) . . . . ?
C46' B43' C44' C45' 48(3) . . . . ?
C50 B43' C44' C45' 174(2) . . . . ?
C44' B43' C46' C47' -175.8(13) . . . . ?
C48' B43' C46' C47' -60.5(16) . . . . ?
C50 B43' C46' C47' 56.8(16) . . . . ?
C44' B43' C48' C49' -65.3(16) . . . . ?
C46' B43' C48' C49' -179.4(12) . . . . ?
C50 B43' C48' C49' 59.1(14) . . . . ?
C82 C50 N51 C63 1.12(16) . . . . ?
B43 C50 N51 C63 -178.81(17) . . . . ?
B43' C50 N51 C63 -159.9(6) . . . . ?
C82 C50 N51 C52 177.48(13) . . . . ?
B43 C50 N51 C52 -2.4(3) . . . . ?
B43' C50 N51 C52 16.4(6) . . . . ?
C63 N51 C52 C59 70.84(17) . . . . ?
C50 N51 C52 C59 -105.14(16) . . . . ?
C63 N51 C52 C53 -109.69(15) . . . . ?
C50 N51 C52 C53 74.33(17) . . . . ?
C59 C52 C53 C56 0.1(2) . . . . ?
N51 C52 C53 C56 -179.36(12) . . . . ?
C59 C52 C53 C54 179.79(13) . . . . ?
N51 C52 C53 C54 0.34(19) . . . . ?
C56 C53 C54 C55 -92.40(17) . . . . ?
C52 C53 C54 C55 87.91(17) . . . . ?
C56 C53 C54 C020 31.75(19) . . . . ?
C52 C53 C54 C020 -147.93(14) . . . . ?
C52 C53 C56 C57 0.3(2) . . . . ?
C54 C53 C56 C57 -179.40(13) . . . . ?
C53 C56 C57 C58 -0.3(2) . . . . ?
C56 C57 C58 C59 -0.2(2) . . . . ?
C53 C52 C59 C58 -0.5(2) . . . . ?
N51 C52 C59 C58 178.93(12) . . . . ?
C53 C52 C59 C60 179.86(13) . . . . ?
N51 C52 C59 C60 -0.7(2) . . . . ?
C57 C58 C59 C52 0.6(2) . . . . ?
C57 C58 C59 C60 -179.80(13) . . . . ?
C52 C59 C60 C61 113.22(15) . . . . ?
C58 C59 C60 C61 -66.40(17) . . . . ?
C52 C59 C60 C62 -122.98(14) . . . . ?
C58 C59 C60 C62 57.41(17) . . . . ?
C50 N51 C63 N69 -0.85(16) . . . . ?
C52 N51 C63 N69 -177.32(12) . . . . ?
C50 N51 C63 C64 175.34(14) . . . . ?
C52 N51 C63 C64 -1.1(2) . . . . ?
N69 C63 C64 C65 42.0(2) . . . . ?
N51 C63 C64 C65 -133.57(15) . . . . ?
N69 C63 C64 C69 -138.14(15) . . . . ?
N51 C63 C64 C69 46.3(2) . . . . ?
C69 C64 C65 C66 0.6(2) . . . . ?
C63 C64 C65 C66 -179.54(13) . . . . ?
C64 C65 C66 C67 0.2(2) . . . . ?
C65 C66 C67 C68 -0.3(2) . . . . ?
C66 C67 C68 C69 -0.4(2) . . . . ?
N51 C63 N69 C82 0.21(16) . . . . ?
C64 C63 N69 C82 -176.17(13) . . . . ?
N51 C63 N69 C70 -173.79(14) . . . . ?
C64 C63 N69 C70 9.8(2) . . . . ?
C67 C68 C69 C64 1.2(2) . . . . ?
C65 C64 C69 C68 -1.3(2) . . . . ?
C63 C64 C69 C68 178.83(13) . . . . ?
C63 N69 C70 C71 -109.50(19) . . . . ?
C82 N69 C70 C71 77.3(2) . . . . ?
C63 N69 C70 C78 74.7(2) . . . . ?
C82 N69 C70 C78 -98.54(18) . . . . ?
C78 C70 C71 C75 0.0(3) . . . . ?
N69 C70 C71 C75 -175.58(17) . . . . ?
C78 C70 C71 C72 179.23(19) . . . . ?
N69 C70 C71 C72 3.7(3) . . . . ?
C75 C71 C72 C74 -52.4(3) . . . . ?
C70 C71 C72 C74 128.4(2) . . . . ?
C75 C71 C72 C73 72.0(3) . . . . ?
C70 C71 C72 C73 -107.2(2) . . . . ?
C70 C71 C75 C76 0.4(3) . . . . ?
C72 C71 C75 C76 -178.9(2) . . . . ?
C71 C75 C76 C77 -0.7(3) . . . . ?
C75 C76 C77 C78 0.5(3) . . . . ?
C71 C70 C78 C77 -0.1(3) . . . . ?
N69 C70 C78 C77 175.44(16) . . . . ?
C71 C70 C78 C79' -179.76(17) . . . . ?
N69 C70 C78 C79' -4.2(2) . . . . ?
C71 C70 C78 C79 -179.76(17) . . . . ?
N69 C70 C78 C79 -4.2(2) . . . . ?
C76 C77 C78 C70 -0.1(3) . . . . ?
C76 C77 C78 C79' 179.55(19) . . . . ?
C76 C77 C78 C79 179.55(19) . . . . ?
C70 C78 C79 C80 120.2(2) . . . . ?
C77 C78 C79 C80 -59.4(3) . . . . ?
C70 C78 C79 C81 -116.5(2) . . . . ?
C77 C78 C79 C81 63.9(2) . . . . ?
C70 C78 C79' C81' -156.0(7) . . . . ?
C77 C78 C79' C81' 24.4(7) . . . . ?
C70 C78 C79' C80' 79.4(6) . . . . ?
C77 C78 C79' C80' -100.3(6) . . . . ?
N51 C50 C82 N69 -0.96(17) . . . . ?
B43 C50 C82 N69 178.98(15) . . . . ?
B43' C50 C82 N69 161.3(5) . . . . ?
C63 N69 C82 C50 0.51(18) . . . . ?
C70 N69 C82 C50 174.89(14) . . . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1503205'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H76 Co N4 Si4'
_chemical_formula_sum            'C45 H76 Co N4 Si4'
_chemical_formula_weight         844.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.047(2)
_cell_length_b                   19.641(2)
_cell_length_c                   20.141(3)
_cell_angle_alpha                85.11(2)
_cell_angle_beta                 79.66(2)
_cell_angle_gamma                89.90(2)
_cell_volume                     5058.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.176
_cell_measurement_theta_max      20.2775

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             1828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.162
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7255
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156211
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.205
_diffrn_reflns_theta_max         19.751
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18549
_reflns_number_gt                15429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+3.0824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18549
_refine_ls_number_parameters     1140
_refine_ls_number_restraints     1098
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.69958(2) 0.86449(2) 0.24856(2) 0.01458(6) Uani 1 1 d . . . . .
Si1 Si 0.81719(4) 0.77075(3) 0.13979(2) 0.02214(11) Uani 1 1 d . . . . .
Si2 Si 0.80666(4) 0.92200(3) 0.10307(2) 0.02560(12) Uani 1 1 d . . . . .
Si3 Si 0.66482(3) 0.98247(2) 0.33869(2) 0.01790(10) Uani 1 1 d . . . . .
Si4 Si 0.86903(4) 0.90863(2) 0.33394(2) 0.01936(10) Uani 1 1 d . . . . .
Si5 Si 1.07629(4) 0.51626(2) 0.66030(2) 0.01748(10) Uani 1 1 d D . . . .
Si6 Si 1.27957(4) 0.58626(3) 0.66599(3) 0.02254(11) Uani 1 1 d D . . . .
N1 N 0.78392(11) 0.85173(7) 0.16045(7) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.74852(10) 0.91893(7) 0.31249(7) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.42779(10) 0.77601(7) 0.20633(7) 0.0141(3) Uani 1 1 d . . . . .
N4 N 0.46555(10) 0.79719(7) 0.30292(6) 0.0134(3) Uani 1 1 d . . . . .
N5 N 1.14684(10) 0.57922(7) 0.68595(7) 0.0186(3) Uani 1 1 d D . . . .
N7 N 0.85912(10) 0.70279(7) 0.69648(6) 0.0142(3) Uani 1 1 d . . . . .
N8 N 0.77153(10) 0.72516(7) 0.79393(7) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.55113(12) 0.82408(8) 0.25423(8) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.52303(12) 0.81012(8) 0.19462(8) 0.0153(3) Uani 1 1 d . . . . .
H2 H 0.5633 0.8222 0.1510 0.018 Uiso 1 1 calc R U . . .
C3 C 0.39345(12) 0.76746(8) 0.27353(8) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.44965(12) 0.80305(8) 0.37566(8) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.50776(13) 0.76124(9) 0.41463(8) 0.0187(4) Uani 1 1 d D U . . .
C6 C 0.5891(3) 0.71131(19) 0.3845(3) 0.0212(8) Uani 0.816(7) 1 d D U P A 1
H6 H 0.5920 0.7144 0.3343 0.025 Uiso 0.816(7) 1 calc R U P A 1
C7 C 0.56556(19) 0.63655(13) 0.41272(18) 0.0321(8) Uani 0.816(7) 1 d D U P A 1
H7A H 0.6205 0.6072 0.3914 0.048 Uiso 0.816(7) 1 calc R U P A 1
H7B H 0.5629 0.6326 0.4618 0.048 Uiso 0.816(7) 1 calc R U P A 1
H7C H 0.4983 0.6223 0.4029 0.048 Uiso 0.816(7) 1 calc R U P A 1
C8 C 0.6950(4) 0.7337(3) 0.3981(3) 0.0281(10) Uani 0.816(7) 1 d D U P A 1
H8A H 0.7486 0.7022 0.3791 0.042 Uiso 0.816(7) 1 calc R U P A 1
H8B H 0.7119 0.7800 0.3769 0.042 Uiso 0.816(7) 1 calc R U P A 1
H8C H 0.6924 0.7331 0.4471 0.042 Uiso 0.816(7) 1 calc R U P A 1
C6' C 0.6054(13) 0.7246(9) 0.3798(16) 0.021(3) Uani 0.184(7) 1 d D U P A 2
H6' H 0.6306 0.7502 0.3348 0.025 Uiso 0.184(7) 1 calc R U P A 2
C7' C 0.5676(9) 0.6539(6) 0.3671(9) 0.036(3) Uani 0.184(7) 1 d D U P A 2
H7'A H 0.5096 0.6590 0.3422 0.054 Uiso 0.184(7) 1 calc R U P A 2
H7'B H 0.6248 0.6302 0.3404 0.054 Uiso 0.184(7) 1 calc R U P A 2
H7'C H 0.5442 0.6272 0.4105 0.054 Uiso 0.184(7) 1 calc R U P A 2
C8' C 0.6924(19) 0.7206(13) 0.4170(11) 0.027(4) Uani 0.184(7) 1 d . U P A 2
H8'A H 0.7140 0.7669 0.4239 0.040 Uiso 0.184(7) 1 calc R U P A 2
H8'B H 0.6704 0.6947 0.4610 0.040 Uiso 0.184(7) 1 calc R U P A 2
H8'C H 0.7511 0.6977 0.3908 0.040 Uiso 0.184(7) 1 calc R U P A 2
C9 C 0.48514(13) 0.76333(9) 0.48460(9) 0.0224(4) Uani 1 1 d . . . . .
H9 H 0.5239 0.7360 0.5122 0.027 Uiso 1 1 calc R U . . .
C10 C 0.40758(13) 0.80430(9) 0.51448(9) 0.0223(4) Uani 1 1 d . . . . .
H10 H 0.3917 0.8039 0.5624 0.027 Uiso 1 1 calc R U . . .
C11 C 0.35289(13) 0.84588(9) 0.47508(8) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.3008 0.8747 0.4964 0.024 Uiso 1 1 calc R U . . .
C12 C 0.37223(12) 0.84669(8) 0.40455(8) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.30701(13) 0.89312(9) 0.36487(9) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.3334 0.8904 0.3154 0.026 Uiso 1 1 calc R U . . .
C14 C 0.31516(15) 0.96761(9) 0.38094(10) 0.0301(4) Uani 1 1 d . . . . .
H14A H 0.3885 0.9822 0.3717 0.045 Uiso 1 1 calc R U . . .
H14B H 0.2861 0.9715 0.4288 0.045 Uiso 1 1 calc R U . . .
H14C H 0.2761 0.9967 0.3526 0.045 Uiso 1 1 calc R U . . .
C15 C 0.19175(14) 0.87080(10) 0.38075(11) 0.0311(4) Uani 1 1 d . . . . .
H15A H 0.1535 0.8969 0.3496 0.047 Uiso 1 1 calc R U . . .
H15B H 0.1621 0.8794 0.4275 0.047 Uiso 1 1 calc R U . . .
H15C H 0.1861 0.8219 0.3753 0.047 Uiso 1 1 calc R U . . .
C16 C 0.29970(12) 0.72808(8) 0.30748(8) 0.0165(3) Uani 1 1 d . . . . .
C17 C 0.30160(13) 0.68695(9) 0.36734(9) 0.0217(4) Uani 1 1 d . . . . .
H17 H 0.3626 0.6859 0.3870 0.026 Uiso 1 1 calc R U . . .
C18 C 0.21537(14) 0.64771(9) 0.39828(9) 0.0251(4) Uani 1 1 d . . . . .
H18 H 0.2172 0.6204 0.4393 0.030 Uiso 1 1 calc R U . . .
C19 C 0.12687(14) 0.64811(9) 0.36977(9) 0.0254(4) Uani 1 1 d . . . . .
H19 H 0.0682 0.6206 0.3907 0.030 Uiso 1 1 calc R U . . .
C20 C 0.12369(13) 0.68861(9) 0.31065(9) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.0626 0.6889 0.2911 0.029 Uiso 1 1 calc R U . . .
C21 C 0.20895(13) 0.72886(9) 0.27953(9) 0.0196(4) Uani 1 1 d . . . . .
H21 H 0.2057 0.7570 0.2392 0.024 Uiso 1 1 calc R U . . .
C22 C 0.37805(12) 0.75158(8) 0.15401(8) 0.0158(3) Uani 1 1 d . . . . .
C23 C 0.38879(13) 0.68306(9) 0.14115(8) 0.0195(4) Uani 1 1 d . . . . .
C24 C 0.45211(15) 0.63313(9) 0.17843(9) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.4833 0.6587 0.2109 0.031 Uiso 1 1 calc R U . . .
C25 C 0.54149(16) 0.60374(10) 0.12958(10) 0.0332(5) Uani 1 1 d . . . . .
H25A H 0.5129 0.5765 0.0985 0.050 Uiso 1 1 calc R U . . .
H25B H 0.5843 0.5747 0.1554 0.050 Uiso 1 1 calc R U . . .
H25C H 0.5845 0.6412 0.1036 0.050 Uiso 1 1 calc R U . . .
C26 C 0.38269(17) 0.57580(10) 0.21952(10) 0.0363(5) Uani 1 1 d . . . . .
H26A H 0.3521 0.5493 0.1887 0.054 Uiso 1 1 calc R U . . .
H26B H 0.3269 0.5957 0.2510 0.054 Uiso 1 1 calc R U . . .
H26C H 0.4246 0.5458 0.2451 0.054 Uiso 1 1 calc R U . . .
C27 C 0.33697(15) 0.66121(9) 0.09173(9) 0.0265(4) Uani 1 1 d . . . . .
H27 H 0.3416 0.6148 0.0817 0.032 Uiso 1 1 calc R U . . .
C28 C 0.27920(15) 0.70580(10) 0.05716(10) 0.0310(4) Uani 1 1 d . . . . .
H28 H 0.2443 0.6897 0.0239 0.037 Uiso 1 1 calc R U . . .
C29 C 0.27167(14) 0.77346(10) 0.07039(9) 0.0258(4) Uani 1 1 d . . . . .
H29 H 0.2325 0.8036 0.0455 0.031 Uiso 1 1 calc R U . . .
C30 C 0.32049(13) 0.79833(9) 0.11953(8) 0.0188(4) Uani 1 1 d . . . . .
C31 C 0.30977(14) 0.87287(9) 0.13430(9) 0.0245(4) Uani 1 1 d . . . . .
H31 H 0.3370 0.8781 0.1770 0.029 Uiso 1 1 calc R U . . .
C32 C 0.19608(17) 0.89549(11) 0.14544(13) 0.0458(6) Uani 1 1 d . . . . .
H32A H 0.1693 0.8947 0.1030 0.069 Uiso 1 1 calc R U . . .
H32B H 0.1918 0.9420 0.1599 0.069 Uiso 1 1 calc R U . . .
H32C H 0.1543 0.8643 0.1805 0.069 Uiso 1 1 calc R U . . .
C33 C 0.37628(18) 0.91823(10) 0.07750(11) 0.0395(5) Uani 1 1 d . . . . .
H33A H 0.4493 0.9045 0.0731 0.059 Uiso 1 1 calc R U . . .
H33B H 0.3702 0.9660 0.0881 0.059 Uiso 1 1 calc R U . . .
H33C H 0.3520 0.9133 0.0348 0.059 Uiso 1 1 calc R U . . .
C34 C 0.75767(16) 0.70494(10) 0.20862(9) 0.0303(4) Uani 1 1 d . . . . .
H34A H 0.6816 0.7064 0.2139 0.045 Uiso 1 1 calc R U . . .
H34B H 0.7787 0.7145 0.2513 0.045 Uiso 1 1 calc R U . . .
H34C H 0.7816 0.6595 0.1967 0.045 Uiso 1 1 calc R U . . .
C35 C 0.96123(15) 0.75463(12) 0.12609(10) 0.0370(5) Uani 1 1 d . . . . .
H35A H 0.9743 0.7077 0.1139 0.056 Uiso 1 1 calc R U . . .
H35B H 0.9875 0.7610 0.1678 0.056 Uiso 1 1 calc R U . . .
H35C H 0.9969 0.7868 0.0894 0.056 Uiso 1 1 calc R U . . .
C36 C 0.77035(15) 0.74825(10) 0.06106(9) 0.0290(4) Uani 1 1 d . . . . .
H36A H 0.8029 0.7793 0.0224 0.044 Uiso 1 1 calc R U . . .
H36B H 0.6945 0.7526 0.0674 0.044 Uiso 1 1 calc R U . . .
H36C H 0.7893 0.7011 0.0524 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8354(2) 1.00193(11) 0.14129(11) 0.0464(6) Uani 1 1 d . . . . .
H37A H 0.9057 0.9996 0.1522 0.070 Uiso 1 1 calc R U . . .
H37B H 0.7845 1.0064 0.1828 0.070 Uiso 1 1 calc R U . . .
H37C H 0.8312 1.0416 0.1089 0.070 Uiso 1 1 calc R U . . .
C38 C 0.92168(17) 0.91291(11) 0.03349(10) 0.0392(5) Uani 1 1 d . . . . .
H38A H 0.9129 0.8714 0.0112 0.059 Uiso 1 1 calc R U . . .
H38B H 0.9856 0.9098 0.0527 0.059 Uiso 1 1 calc R U . . .
H38C H 0.9265 0.9528 0.0003 0.059 Uiso 1 1 calc R U . . .
C39 C 0.68983(18) 0.93949(12) 0.06242(11) 0.0438(6) Uani 1 1 d . . . . .
H39A H 0.7054 0.9778 0.0275 0.066 Uiso 1 1 calc R U . . .
H39B H 0.6308 0.9510 0.0968 0.066 Uiso 1 1 calc R U . . .
H39C H 0.6722 0.8988 0.0416 0.066 Uiso 1 1 calc R U . . .
C40 C 0.58880(14) 0.96009(10) 0.42591(9) 0.0277(4) Uani 1 1 d . . . . .
H40A H 0.5352 0.9944 0.4367 0.042 Uiso 1 1 calc R U . . .
H40B H 0.6358 0.9591 0.4588 0.042 Uiso 1 1 calc R U . . .
H40C H 0.5556 0.9151 0.4279 0.042 Uiso 1 1 calc R U . . .
C41 C 0.73110(15) 1.06602(9) 0.34370(11) 0.0317(5) Uani 1 1 d . . . . .
H41A H 0.7722 1.0812 0.2993 0.047 Uiso 1 1 calc R U . . .
H41B H 0.7772 1.0603 0.3772 0.047 Uiso 1 1 calc R U . . .
H41C H 0.6786 1.1003 0.3573 0.047 Uiso 1 1 calc R U . . .
C42 C 0.57369(14) 1.00028(10) 0.27704(10) 0.0280(4) Uani 1 1 d . . . . .
H42A H 0.6142 1.0118 0.2316 0.042 Uiso 1 1 calc R U . . .
H42B H 0.5290 1.0387 0.2907 0.042 Uiso 1 1 calc R U . . .
H42C H 0.5303 0.9597 0.2768 0.042 Uiso 1 1 calc R U . . .
C43 C 0.86413(16) 0.90756(13) 0.42777(10) 0.0399(5) Uani 1 1 d . . . . .
H43A H 0.9341 0.8995 0.4379 0.060 Uiso 1 1 calc R U . . .
H43B H 0.8167 0.8710 0.4512 0.060 Uiso 1 1 calc R U . . .
H43C H 0.8391 0.9516 0.4432 0.060 Uiso 1 1 calc R U . . .
C44 C 0.96638(14) 0.97688(10) 0.29309(11) 0.0348(5) Uani 1 1 d . . . . .
H44A H 0.9889 0.9696 0.2451 0.052 Uiso 1 1 calc R U . . .
H44B H 1.0268 0.9748 0.3159 0.052 Uiso 1 1 calc R U . . .
H44C H 0.9342 1.0218 0.2969 0.052 Uiso 1 1 calc R U . . .
C45 C 0.92945(14) 0.82699(10) 0.30670(11) 0.0307(4) Uani 1 1 d . . . . .
H45A H 0.9351 0.8264 0.2576 0.046 Uiso 1 1 calc R U . . .
H45B H 0.8859 0.7883 0.3297 0.046 Uiso 1 1 calc R U . . .
H45C H 0.9990 0.8234 0.3186 0.046 Uiso 1 1 calc R U . . .
C51 C 0.92063(12) 0.67716(8) 0.74424(8) 0.0155(3) Uani 1 1 d . . . . .
C52 C 0.86191(12) 0.69217(8) 0.80431(8) 0.0168(3) Uani 1 1 d . . . . .
H52 H 0.8806 0.6814 0.8474 0.020 Uiso 1 1 calc R U . . .
C53 C 0.77111(12) 0.73257(8) 0.72709(8) 0.0149(3) Uani 1 1 d . . . . .
C54 C 0.88151(12) 0.69643(8) 0.62397(8) 0.0145(3) Uani 1 1 d . . . . .
C55 C 0.96098(12) 0.73748(9) 0.58427(8) 0.0183(3) Uani 1 1 d D U . . .
C56 C 1.0287(3) 0.7862(2) 0.6133(3) 0.0222(10) Uani 0.826(10) 1 d D U P B 1
H56 H 1.0074 0.7817 0.6637 0.027 Uiso 0.826(10) 1 calc R U P B 1
C57 C 1.0175(2) 0.86125(14) 0.5881(2) 0.0339(9) Uani 0.826(10) 1 d D U P B 1
H57A H 1.0627 0.8899 0.6084 0.051 Uiso 0.826(10) 1 calc R U P B 1
H57B H 1.0377 0.8668 0.5387 0.051 Uiso 0.826(10) 1 calc R U P B 1
H57C H 0.9449 0.8750 0.6011 0.051 Uiso 0.826(10) 1 calc R U P B 1
C58 C 1.1419(3) 0.7643(3) 0.5959(3) 0.0288(10) Uani 0.826(10) 1 d D U P B 1
H58A H 1.1864 0.7952 0.6143 0.043 Uiso 0.826(10) 1 calc R U P B 1
H58B H 1.1488 0.7175 0.6157 0.043 Uiso 0.826(10) 1 calc R U P B 1
H58C H 1.1633 0.7660 0.5466 0.043 Uiso 0.826(10) 1 calc R U P B 1
C56' C 1.0387(13) 0.7758(11) 0.6175(15) 0.022(4) Uani 0.174(10) 1 d D U P B 2
H56' H 1.0412 0.7510 0.6627 0.027 Uiso 0.174(10) 1 calc R U P B 2
C57' C 0.9967(12) 0.8467(8) 0.6293(14) 0.044(5) Uani 0.174(10) 1 d D U P B 2
H57X H 0.9262 0.8429 0.6562 0.066 Uiso 0.174(10) 1 calc R U P B 2
H57Y H 1.0421 0.8708 0.6537 0.066 Uiso 0.174(10) 1 calc R U P B 2
H57Z H 0.9947 0.8723 0.5856 0.066 Uiso 0.174(10) 1 calc R U P B 2
C58' C 1.1479(14) 0.7777(13) 0.5761(11) 0.029(4) Uani 0.174(10) 1 d D U P B 2
H58X H 1.1716 0.7309 0.5699 0.043 Uiso 0.174(10) 1 calc R U P B 2
H58Y H 1.1477 0.8025 0.5318 0.043 Uiso 0.174(10) 1 calc R U P B 2
H58Z H 1.1951 0.8010 0.5998 0.043 Uiso 0.174(10) 1 calc R U P B 2
C59 C 0.97466(13) 0.73598(9) 0.51422(9) 0.0215(4) Uani 1 1 d . . . . .
H59 H 1.0282 0.7632 0.4861 0.026 Uiso 1 1 calc R U . . .
C60 C 0.91172(13) 0.69567(9) 0.48500(9) 0.0216(4) Uani 1 1 d . . . . .
H60 H 0.9207 0.6964 0.4371 0.026 Uiso 1 1 calc R U . . .
C61 C 0.83591(13) 0.65437(9) 0.52514(8) 0.0198(4) Uani 1 1 d . . . . .
H61 H 0.7944 0.6259 0.5044 0.024 Uiso 1 1 calc R U . . .
C62 C 0.81861(12) 0.65337(8) 0.59571(8) 0.0162(3) Uani 1 1 d . . . . .
C63 C 0.73261(13) 0.60659(9) 0.63607(9) 0.0212(4) Uani 1 1 d . . . . .
H63 H 0.7339 0.6083 0.6854 0.025 Uiso 1 1 calc R U . . .
C64 C 0.62466(14) 0.62932(10) 0.62280(10) 0.0305(4) Uani 1 1 d . . . . .
H64A H 0.6190 0.6222 0.5760 0.046 Uiso 1 1 calc R U . . .
H64B H 0.6157 0.6779 0.6299 0.046 Uiso 1 1 calc R U . . .
H64C H 0.5705 0.6024 0.6541 0.046 Uiso 1 1 calc R U . . .
C65 C 0.74877(15) 0.53248(9) 0.61844(10) 0.0286(4) Uani 1 1 d . . . . .
H65A H 0.7408 0.5292 0.5713 0.043 Uiso 1 1 calc R U . . .
H65B H 0.6969 0.5028 0.6486 0.043 Uiso 1 1 calc R U . . .
H65C H 0.8189 0.5181 0.6241 0.043 Uiso 1 1 calc R U . . .
C66 C 0.69455(12) 0.77187(8) 0.69427(8) 0.0167(3) Uani 1 1 d . . . . .
C67 C 0.72743(13) 0.81206(9) 0.63380(9) 0.0214(4) Uani 1 1 d . . . . .
H67 H 0.7988 0.8126 0.6130 0.026 Uiso 1 1 calc R U . . .
C68 C 0.65701(14) 0.85124(9) 0.60377(9) 0.0260(4) Uani 1 1 d . . . . .
H68 H 0.6802 0.8782 0.5623 0.031 Uiso 1 1 calc R U . . .
C69 C 0.55328(14) 0.85121(9) 0.63395(10) 0.0258(4) Uani 1 1 d . . . . .
H69 H 0.5052 0.8785 0.6136 0.031 Uiso 1 1 calc R U . . .
C70 C 0.51965(13) 0.81156(9) 0.69371(10) 0.0257(4) Uani 1 1 d . . . . .
H70 H 0.4482 0.8115 0.7143 0.031 Uiso 1 1 calc R U . . .
C71 C 0.58912(13) 0.77177(9) 0.72407(9) 0.0209(4) Uani 1 1 d . . . . .
H71 H 0.5651 0.7444 0.7651 0.025 Uiso 1 1 calc R U . . .
C72 C 0.69422(12) 0.74882(9) 0.84778(8) 0.0174(3) Uani 1 1 d . . . . .
C73 C 0.69470(13) 0.81762(9) 0.85942(8) 0.0213(4) Uani 1 1 d . . . . .
C74 C 0.77391(15) 0.86892(9) 0.81884(9) 0.0261(4) Uani 1 1 d . . . . .
H74 H 0.8192 0.8444 0.7833 0.031 Uiso 1 1 calc R U . . .
C75 C 0.72124(18) 0.92718(10) 0.78289(11) 0.0395(5) Uani 1 1 d . . . . .
H75A H 0.7745 0.9586 0.7565 0.059 Uiso 1 1 calc R U . . .
H75B H 0.6757 0.9519 0.8166 0.059 Uiso 1 1 calc R U . . .
H75C H 0.6798 0.9084 0.7526 0.059 Uiso 1 1 calc R U . . .
C76 C 0.84392(16) 0.89654(10) 0.86409(10) 0.0339(5) Uani 1 1 d . . . . .
H76A H 0.8960 0.9282 0.8367 0.051 Uiso 1 1 calc R U . . .
H76B H 0.8792 0.8585 0.8848 0.051 Uiso 1 1 calc R U . . .
H76C H 0.8014 0.9207 0.8997 0.051 Uiso 1 1 calc R U . . .
C77 C 0.61862(15) 0.83834(10) 0.91136(10) 0.0299(4) Uani 1 1 d . . . . .
H77 H 0.6158 0.8850 0.9206 0.036 Uiso 1 1 calc R U . . .
C78 C 0.54719(16) 0.79219(11) 0.94958(10) 0.0346(5) Uani 1 1 d . . . . .
H78 H 0.4959 0.8074 0.9847 0.041 Uiso 1 1 calc R U . . .
C79 C 0.54983(15) 0.72429(10) 0.93706(10) 0.0306(4) Uani 1 1 d . . . . .
H79 H 0.5007 0.6931 0.9641 0.037 Uiso 1 1 calc R U . . .
C80 C 0.62317(13) 0.70052(9) 0.88544(9) 0.0227(4) Uani 1 1 d D U . . .
C81 C 0.62323(15) 0.62568(9) 0.87154(10) 0.0286(4) Uani 0.56(3) 1 d D U P C 1
H81 H 0.6706 0.6205 0.8274 0.034 Uiso 0.56(3) 1 calc R U P C 1
C82 C 0.6656(12) 0.5822(6) 0.9278(6) 0.050(2) Uani 0.56(3) 1 d D U P C 1
H82A H 0.6655 0.5340 0.9187 0.075 Uiso 0.56(3) 1 calc R U P C 1
H82B H 0.7369 0.5972 0.9288 0.075 Uiso 0.56(3) 1 calc R U P C 1
H82C H 0.6212 0.5879 0.9717 0.075 Uiso 0.56(3) 1 calc R U P C 1
C83 C 0.5141(7) 0.6014(7) 0.8661(8) 0.054(3) Uani 0.56(3) 1 d D U P C 1
H83A H 0.5160 0.5532 0.8571 0.081 Uiso 0.56(3) 1 calc R U P C 1
H83B H 0.4663 0.6070 0.9087 0.081 Uiso 0.56(3) 1 calc R U P C 1
H83C H 0.4899 0.6286 0.8289 0.081 Uiso 0.56(3) 1 calc R U P C 1
C81' C 0.62323(15) 0.62568(9) 0.87154(10) 0.0286(4) Uani 0.44(3) 1 d D U P C 2
H81' H 0.6861 0.6187 0.8364 0.034 Uiso 0.44(3) 1 calc R U P C 2
C82' C 0.6318(13) 0.5776(7) 0.9333(7) 0.046(3) Uani 0.44(3) 1 d D U P C 2
H82X H 0.6315 0.5302 0.9214 0.070 Uiso 0.44(3) 1 calc R U P C 2
H82Y H 0.6969 0.5871 0.9488 0.070 Uiso 0.44(3) 1 calc R U P C 2
H82Z H 0.5726 0.5843 0.9695 0.070 Uiso 0.44(3) 1 calc R U P C 2
C83' C 0.5272(10) 0.6061(7) 0.8423(9) 0.043(3) Uani 0.44(3) 1 d D U P C 2
H83X H 0.5220 0.6373 0.8025 0.064 Uiso 0.44(3) 1 calc R U P C 2
H83Y H 0.5341 0.5592 0.8293 0.064 Uiso 0.44(3) 1 calc R U P C 2
H83Z H 0.4643 0.6094 0.8767 0.064 Uiso 0.44(3) 1 calc R U P C 2
C84 C 0.94877(14) 0.50062(10) 0.71964(10) 0.0273(4) Uani 1 1 d D . . . .
H84A H 0.9081 0.5426 0.7205 0.041 Uiso 1 1 calc R U . . .
H84B H 0.9617 0.4868 0.7653 0.041 Uiso 1 1 calc R U . . .
H84C H 0.9099 0.4643 0.7042 0.041 Uiso 1 1 calc R U . . .
C85 C 1.05172(15) 0.53777(10) 0.57216(9) 0.0281(4) Uani 1 1 d D . . . .
H85A H 1.1179 0.5385 0.5401 0.042 Uiso 1 1 calc R U . . .
H85B H 1.0195 0.5828 0.5693 0.042 Uiso 1 1 calc R U . . .
H85C H 1.0049 0.5033 0.5610 0.042 Uiso 1 1 calc R U . . .
C86 C 1.14256(15) 0.43138(9) 0.65869(11) 0.0307(4) Uani 1 1 d D . . . .
H86A H 1.0981 0.3977 0.6438 0.046 Uiso 1 1 calc R U . . .
H86B H 1.1548 0.4163 0.7042 0.046 Uiso 1 1 calc R U . . .
H86C H 1.2093 0.4358 0.6272 0.046 Uiso 1 1 calc R U . . .
C87 C 1.33062(16) 0.57889(14) 0.57370(11) 0.0479(6) Uani 1 1 d D . . . .
H87A H 1.3033 0.6162 0.5467 0.072 Uiso 1 1 calc R U . . .
H87B H 1.3083 0.5350 0.5610 0.072 Uiso 1 1 calc R U . . .
H87C H 1.4069 0.5817 0.5652 0.072 Uiso 1 1 calc R U . . .
C88 C 1.34781(16) 0.52034(11) 0.71486(13) 0.0426(6) Uani 1 1 d D . . . .
H88A H 1.3204 0.4748 0.7107 0.064 Uiso 1 1 calc R U . . .
H88B H 1.3359 0.5295 0.7627 0.064 Uiso 1 1 calc R U . . .
H88C H 1.4227 0.5224 0.6967 0.064 Uiso 1 1 calc R U . . .
C89 C 1.32758(15) 0.67045(10) 0.68604(12) 0.0376(5) Uani 1 1 d D . . . .
H89A H 1.4039 0.6720 0.6755 0.056 Uiso 1 1 calc R U . . .
H89B H 1.3042 0.6761 0.7343 0.056 Uiso 1 1 calc R U . . .
H89C H 1.2998 0.7074 0.6588 0.056 Uiso 1 1 calc R U . . .
Co2 Co 1.06611(2) 0.63689(2) 0.74869(2) 0.01557(6) Uani 1 1 d D . . . .
N6 N 1.1053(12) 0.6453(4) 0.8355(4) 0.0203(10) Uani 0.520(3) 1 d D U P D 1
Si7 Si 1.0831(2) 0.57425(13) 0.89100(13) 0.0231(5) Uani 0.520(3) 1 d D U P D 1
C90 C 1.1457(4) 0.5792(2) 0.9675(2) 0.0444(12) Uani 0.520(3) 1 d D U P D 1
H90A H 1.1304 0.5371 0.9975 0.067 Uiso 0.520(3) 1 calc R U P D 1
H90B H 1.2213 0.5848 0.9532 0.067 Uiso 0.520(3) 1 calc R U P D 1
H90C H 1.1181 0.6184 0.9918 0.067 Uiso 0.520(3) 1 calc R U P D 1
C91 C 0.9399(3) 0.5600(2) 0.9226(2) 0.0436(12) Uani 0.520(3) 1 d D U P D 1
H91A H 0.9289 0.5190 0.9544 0.065 Uiso 0.520(3) 1 calc R U P D 1
H91B H 0.9110 0.5996 0.9457 0.065 Uiso 0.520(3) 1 calc R U P D 1
H91C H 0.9050 0.5541 0.8842 0.065 Uiso 0.520(3) 1 calc R U P D 1
C92 C 1.1372(4) 0.4949(2) 0.8533(2) 0.0431(12) Uani 0.520(3) 1 d D U P D 1
H92A H 1.1223 0.4558 0.8873 0.065 Uiso 0.520(3) 1 calc R U P D 1
H92B H 1.1049 0.4871 0.8143 0.065 Uiso 0.520(3) 1 calc R U P D 1
H92C H 1.2128 0.5003 0.8387 0.065 Uiso 0.520(3) 1 calc R U P D 1
Si8 Si 1.1358(6) 0.7256(3) 0.8533(4) 0.0266(8) Uani 0.520(3) 1 d D U P D 1
C93 C 1.0510(8) 0.7512(4) 0.9325(5) 0.0378(19) Uani 0.520(3) 1 d D U P D 1
H93A H 1.0707 0.7974 0.9411 0.057 Uiso 0.520(3) 1 calc R U P D 1
H93B H 0.9779 0.7506 0.9270 0.057 Uiso 0.520(3) 1 calc R U P D 1
H93C H 1.0600 0.7190 0.9709 0.057 Uiso 0.520(3) 1 calc R U P D 1
C94 C 1.2746(7) 0.7341(4) 0.8652(5) 0.0373(18) Uani 0.520(3) 1 d D U P D 1
H94A H 1.2879 0.7809 0.8753 0.056 Uiso 0.520(3) 1 calc R U P D 1
H94B H 1.2867 0.7020 0.9029 0.056 Uiso 0.520(3) 1 calc R U P D 1
H94C H 1.3216 0.7238 0.8237 0.056 Uiso 0.520(3) 1 calc R U P D 1
C95 C 1.1191(12) 0.7919(8) 0.7842(7) 0.0321(16) Uani 0.520(3) 1 d D U P D 1
H95A H 1.1374 0.8370 0.7965 0.048 Uiso 0.520(3) 1 calc R U P D 1
H95B H 1.1647 0.7819 0.7420 0.048 Uiso 0.520(3) 1 calc R U P D 1
H95C H 1.0464 0.7918 0.7778 0.048 Uiso 0.520(3) 1 calc R U P D 1
N6' N 1.1032(13) 0.6609(4) 0.8351(5) 0.0203(10) Uani 0.480(3) 1 d D U P D 2
Si7' Si 1.0999(2) 0.59503(14) 0.89810(15) 0.0240(5) Uani 0.480(3) 1 d D U P D 2
C90' C 1.2287(3) 0.5766(2) 0.9241(2) 0.0367(11) Uani 0.480(3) 1 d D U P D 2
H90X H 1.2204 0.5389 0.9598 0.044 Uiso 0.480(3) 1 calc R U P D 2
H90Y H 1.2789 0.5640 0.8850 0.044 Uiso 0.480(3) 1 calc R U P D 2
H90Z H 1.2542 0.6175 0.9412 0.044 Uiso 0.480(3) 1 calc R U P D 2
C91' C 1.0576(4) 0.5131(2) 0.8697(2) 0.0372(12) Uani 0.480(3) 1 d D U P D 2
H91X H 1.0563 0.4765 0.9061 0.045 Uiso 0.480(3) 1 calc R U P D 2
H91Y H 0.9878 0.5183 0.8585 0.045 Uiso 0.480(3) 1 calc R U P D 2
H91Z H 1.1066 0.5016 0.8295 0.045 Uiso 0.480(3) 1 calc R U P D 2
C92' C 1.0033(4) 0.6109(2) 0.9761(2) 0.0424(13) Uani 0.480(3) 1 d D U P D 2
H92X H 1.0037 0.5726 1.0105 0.064 Uiso 0.480(3) 1 calc R U P D 2
H92Y H 1.0223 0.6532 0.9937 0.064 Uiso 0.480(3) 1 calc R U P D 2
H92Z H 0.9335 0.6152 0.9647 0.064 Uiso 0.480(3) 1 calc R U P D 2
Si8' Si 1.1358(7) 0.7420(3) 0.8484(4) 0.0266(8) Uani 0.480(3) 1 d D U P D 2
C93' C 1.0649(9) 0.7747(4) 0.9293(5) 0.0330(19) Uani 0.480(3) 1 d D U P D 2
H93X H 1.0886 0.8214 0.9324 0.050 Uiso 0.480(3) 1 calc R U P D 2
H93Y H 0.9898 0.7745 0.9292 0.050 Uiso 0.480(3) 1 calc R U P D 2
H93Z H 1.0793 0.7452 0.9681 0.050 Uiso 0.480(3) 1 calc R U P D 2
C94' C 1.2777(7) 0.7585(5) 0.8510(6) 0.042(2) Uani 0.480(3) 1 d D U P D 2
H94X H 1.2876 0.8064 0.8588 0.063 Uiso 0.480(3) 1 calc R U P D 2
H94Y H 1.2985 0.7288 0.8878 0.063 Uiso 0.480(3) 1 calc R U P D 2
H94Z H 1.3206 0.7488 0.8078 0.063 Uiso 0.480(3) 1 calc R U P D 2
C95' C 1.1018(13) 0.8038(8) 0.7803(8) 0.0321(16) Uani 0.480(3) 1 d D U P D 2
H95X H 1.1209 0.8503 0.7884 0.048 Uiso 0.480(3) 1 calc R U P D 2
H95Y H 1.1400 0.7925 0.7362 0.048 Uiso 0.480(3) 1 calc R U P D 2
H95Z H 1.0267 0.8012 0.7806 0.048 Uiso 0.480(3) 1 calc R U P D 2


_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
Co1 N2 1.9342(14) . ?
Co1 N1 1.9484(15) . ?
Co1 C1 2.0748(16) . ?
Si1 N1 1.7138(15) . ?
Si1 C34 1.873(2) . ?
Si1 C35 1.880(2) . ?
Si1 C36 1.8844(19) . ?
Si2 N1 1.7132(15) . ?
Si2 C37 1.874(2) . ?
Si2 C39 1.874(2) . ?
Si2 C38 1.880(2) . ?
Si3 N2 1.7115(14) . ?
Si3 C40 1.8727(19) . ?
Si3 C41 1.8750(19) . ?
Si3 C42 1.8794(18) . ?
Si4 N2 1.7110(14) . ?
Si4 C45 1.8665(19) . ?
Si4 C43 1.878(2) . ?
Si4 C44 1.879(2) . ?
Si5 N5 1.7108(14) . ?
Si5 C85 1.8731(18) . ?
Si5 C84 1.8752(19) . ?
Si5 C86 1.8767(18) . ?
Si6 N5 1.7091(14) . ?
Si6 C89 1.870(2) . ?
Si6 C87 1.876(2) . ?
Si6 C88 1.879(2) . ?
N3 C3 1.343(2) . ?
N3 C2 1.385(2) . ?
N3 C22 1.447(2) . ?
N4 C3 1.355(2) . ?
N4 C1 1.417(2) . ?
N4 C4 1.457(2) . ?
N5 Co2 1.9368(14) . ?
N7 C53 1.359(2) . ?
N7 C51 1.420(2) . ?
N7 C54 1.453(2) . ?
N8 C53 1.343(2) . ?
N8 C52 1.384(2) . ?
N8 C72 1.450(2) . ?
C1 C2 1.366(2) . ?
C2 H2 0.9500 . ?
C3 C16 1.475(2) . ?
C4 C12 1.401(2) . ?
C4 C5 1.402(2) . ?
C5 C9 1.391(2) . ?
C5 C6 1.524(4) . ?
C5 C6' 1.547(15) . ?
C6 C8 1.528(6) . ?
C6 C7 1.540(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6' C8' 1.47(3) . ?
C6' C7' 1.532(14) . ?
C6' H6' 1.0000 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.520(2) . ?
C13 C14 1.533(3) . ?
C13 C15 1.537(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(2) . ?
C16 C21 1.399(2) . ?
C17 C18 1.385(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(2) . ?
C22 C30 1.402(2) . ?
C23 C27 1.396(2) . ?
C23 C24 1.517(2) . ?
C24 C25 1.531(3) . ?
C24 C26 1.533(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.520(2) . ?
C31 C33 1.526(3) . ?
C31 C32 1.531(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C52 1.366(2) . ?
C51 Co2 2.0689(16) . ?
C52 H52 0.9500 . ?
C53 C66 1.476(2) . ?
C54 C55 1.400(2) . ?
C54 C62 1.402(2) . ?
C55 C59 1.393(2) . ?
C55 C56 1.523(4) . ?
C55 C56' 1.541(16) . ?
C56 C58 1.525(4) . ?
C56 C57 1.533(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56' C58' 1.515(15) . ?
C56' C57' 1.519(15) . ?
C56' H56' 1.0000 . ?
C57' H57X 0.9800 . ?
C57' H57Y 0.9800 . ?
C57' H57Z 0.9800 . ?
C58' H58X 0.9800 . ?
C58' H58Y 0.9800 . ?
C58' H58Z 0.9800 . ?
C59 C60 1.379(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.521(2) . ?
C63 C65 1.533(2) . ?
C63 C64 1.538(2) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.393(2) . ?
C66 C71 1.398(2) . ?
C67 C68 1.386(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(2) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.391(2) . ?
C72 C80 1.401(2) . ?
C73 C77 1.394(3) . ?
C73 C74 1.520(3) . ?
C74 C75 1.530(3) . ?
C74 C76 1.531(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.382(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.377(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(2) . ?
C79 H79 0.9500 . ?
C80 C81' 1.520(3) . ?
C80 C81 1.520(3) . ?
C81 C83 1.528(8) . ?
C81 C82 1.542(8) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81' C82' 1.517(9) . ?
C81' C83' 1.539(8) . ?
C81' H81' 1.0000 . ?
C82' H82X 0.9800 . ?
C82' H82Y 0.9800 . ?
C82' H82Z 0.9800 . ?
C83' H83X 0.9800 . ?
C83' H83Y 0.9800 . ?
C83' H83Z 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Co2 N6 1.927(7) . ?
Co2 N6' 1.982(8) . ?
N6 Si7 1.704(7) . ?
N6 Si8 1.710(7) . ?
Si7 C92 1.873(5) . ?
Si7 C91 1.876(5) . ?
Si7 C90 1.878(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Si8 C95 1.865(8) . ?
Si8 C94 1.878(8) . ?
Si8 C93 1.878(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N6' Si8' 1.706(8) . ?
N6' Si7' 1.727(7) . ?
Si7' C91' 1.869(4) . ?
Si7' C90' 1.874(5) . ?
Si7' C92' 1.877(5) . ?
C90' H90X 0.9800 . ?
C90' H90Y 0.9800 . ?
C90' H90Z 0.9800 . ?
C91' H91X 0.9800 . ?
C91' H91Y 0.9800 . ?
C91' H91Z 0.9800 . ?
C92' H92X 0.9800 . ?
C92' H92Y 0.9800 . ?
C92' H92Z 0.9800 . ?
Si8' C95' 1.866(9) . ?
Si8' C93' 1.886(9) . ?
Si8' C94' 1.891(9) . ?
C93' H93X 0.9800 . ?
C93' H93Y 0.9800 . ?
C93' H93Z 0.9800 . ?
C94' H94X 0.9800 . ?
C94' H94Y 0.9800 . ?
C94' H94Z 0.9800 . ?
C95' H95X 0.9800 . ?
C95' H95Y 0.9800 . ?
C95' H95Z 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
N2 Co1 N1 121.81(6) . . ?
N2 Co1 C1 127.70(6) . . ?
N1 Co1 C1 109.94(6) . . ?
N1 Si1 C34 111.32(8) . . ?
N1 Si1 C35 114.09(9) . . ?
C34 Si1 C35 105.44(10) . . ?
N1 Si1 C36 112.80(8) . . ?
C34 Si1 C36 105.77(9) . . ?
C35 Si1 C36 106.79(9) . . ?
N1 Si2 C37 113.68(9) . . ?
N1 Si2 C39 110.18(9) . . ?
C37 Si2 C39 106.89(12) . . ?
N1 Si2 C38 113.59(9) . . ?
C37 Si2 C38 104.43(10) . . ?
C39 Si2 C38 107.61(10) . . ?
N2 Si3 C40 111.78(8) . . ?
N2 Si3 C41 113.94(8) . . ?
C40 Si3 C41 105.00(9) . . ?
N2 Si3 C42 109.83(8) . . ?
C40 Si3 C42 110.11(9) . . ?
C41 Si3 C42 105.93(9) . . ?
N2 Si4 C45 111.66(8) . . ?
N2 Si4 C43 112.23(8) . . ?
C45 Si4 C43 107.20(10) . . ?
N2 Si4 C44 113.92(8) . . ?
C45 Si4 C44 104.71(9) . . ?
C43 Si4 C44 106.58(10) . . ?
N5 Si5 C85 111.63(8) . . ?
N5 Si5 C84 110.86(8) . . ?
C85 Si5 C84 109.43(9) . . ?
N5 Si5 C86 113.60(8) . . ?
C85 Si5 C86 105.59(9) . . ?
C84 Si5 C86 105.40(9) . . ?
N5 Si6 C89 111.75(8) . . ?
N5 Si6 C87 112.70(9) . . ?
C89 Si6 C87 106.54(11) . . ?
N5 Si6 C88 113.12(9) . . ?
C89 Si6 C88 105.09(10) . . ?
C87 Si6 C88 107.11(11) . . ?
Si2 N1 Si1 122.78(8) . . ?
Si2 N1 Co1 117.23(8) . . ?
Si1 N1 Co1 119.42(8) . . ?
Si4 N2 Si3 123.97(8) . . ?
Si4 N2 Co1 122.47(8) . . ?
Si3 N2 Co1 113.30(7) . . ?
C3 N3 C2 108.41(13) . . ?
C3 N3 C22 126.91(13) . . ?
C2 N3 C22 124.62(13) . . ?
C3 N4 C1 111.74(13) . . ?
C3 N4 C4 121.89(13) . . ?
C1 N4 C4 126.26(13) . . ?
Si6 N5 Si5 123.62(8) . . ?
Si6 N5 Co2 121.46(8) . . ?
Si5 N5 Co2 114.57(7) . . ?
C53 N7 C51 111.57(13) . . ?
C53 N7 C54 122.28(13) . . ?
C51 N7 C54 126.10(13) . . ?
C53 N8 C52 108.51(13) . . ?
C53 N8 C72 127.48(13) . . ?
C52 N8 C72 123.98(13) . . ?
C2 C1 N4 102.38(13) . . ?
C2 C1 Co1 116.86(12) . . ?
N4 C1 Co1 140.30(11) . . ?
C1 C2 N3 110.81(14) . . ?
C1 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
N3 C3 N4 106.62(13) . . ?
N3 C3 C16 125.60(14) . . ?
N4 C3 C16 127.60(14) . . ?
C12 C4 C5 122.53(15) . . ?
C12 C4 N4 118.86(14) . . ?
C5 C4 N4 118.46(14) . . ?
C9 C5 C4 117.58(15) . . ?
C9 C5 C6 119.0(3) . . ?
C4 C5 C6 123.3(3) . . ?
C9 C5 C6' 121.4(13) . . ?
C4 C5 C6' 120.1(12) . . ?
C5 C6 C8 108.1(3) . . ?
C5 C6 C7 113.5(3) . . ?
C8 C6 C7 110.0(4) . . ?
C5 C6 H6 108.4 . . ?
C8 C6 H6 108.4 . . ?
C7 C6 H6 108.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8' C6' C7' 112.3(19) . . ?
C8' C6' C5 115(2) . . ?
C7' C6' C5 105.9(11) . . ?
C8' C6' H6' 107.7 . . ?
C7' C6' H6' 107.7 . . ?
C5 C6' H6' 107.7 . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C6' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C6' C8' H8'A 109.5 . . ?
C6' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C6' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C10 C9 C5 121.14(16) . . ?
C10 C9 H9 119.4 . . ?
C5 C9 H9 119.4 . . ?
C9 C10 C11 120.20(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.57(16) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C4 116.94(15) . . ?
C11 C12 C13 118.25(15) . . ?
C4 C12 C13 124.80(15) . . ?
C12 C13 C14 111.23(14) . . ?
C12 C13 C15 111.17(15) . . ?
C14 C13 C15 108.69(15) . . ?
C12 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C15 C13 H13 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.66(15) . . ?
C17 C16 C3 120.08(15) . . ?
C21 C16 C3 121.22(15) . . ?
C18 C17 C16 120.61(16) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.25(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.84(16) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.58(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.05(16) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C30 123.62(15) . . ?
C23 C22 N3 118.56(14) . . ?
C30 C22 N3 117.82(14) . . ?
C22 C23 C27 116.63(16) . . ?
C22 C23 C24 123.09(15) . . ?
C27 C23 C24 120.28(16) . . ?
C23 C24 C25 111.32(15) . . ?
C23 C24 C26 111.09(16) . . ?
C25 C24 C26 110.84(15) . . ?
C23 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 121.19(17) . . ?
C28 C27 H27 119.4 . . ?
C23 C27 H27 119.4 . . ?
C29 C28 C27 120.63(17) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.05(17) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C22 116.86(16) . . ?
C29 C30 C31 120.33(15) . . ?
C22 C30 C31 122.81(15) . . ?
C30 C31 C33 110.16(15) . . ?
C30 C31 C32 112.10(15) . . ?
C33 C31 C32 110.98(17) . . ?
C30 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C52 C51 N7 102.39(13) . . ?
C52 C51 Co2 116.40(12) . . ?
N7 C51 Co2 140.82(12) . . ?
C51 C52 N8 110.89(14) . . ?
C51 C52 H52 124.6 . . ?
N8 C52 H52 124.6 . . ?
N8 C53 N7 106.61(13) . . ?
N8 C53 C66 125.57(14) . . ?
N7 C53 C66 127.55(14) . . ?
C55 C54 C62 122.34(15) . . ?
C55 C54 N7 118.30(14) . . ?
C62 C54 N7 119.20(14) . . ?
C59 C55 C54 117.70(15) . . ?
C59 C55 C56 118.6(3) . . ?
C54 C55 C56 123.6(3) . . ?
C59 C55 C56' 121.2(11) . . ?
C54 C55 C56' 120.6(11) . . ?
C55 C56 C58 108.6(3) . . ?
C55 C56 C57 113.3(3) . . ?
C58 C56 C57 110.5(4) . . ?
C55 C56 H56 108.1 . . ?
C58 C56 H56 108.1 . . ?
C57 C56 H56 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58' C56' C57' 112.4(19) . . ?
C58' C56' C55 112.2(17) . . ?
C57' C56' C55 108.0(13) . . ?
C58' C56' H56' 108.0 . . ?
C57' C56' H56' 108.0 . . ?
C55 C56' H56' 108.0 . . ?
C56' C57' H57X 109.5 . . ?
C56' C57' H57Y 109.5 . . ?
H57X C57' H57Y 109.5 . . ?
C56' C57' H57Z 109.5 . . ?
H57X C57' H57Z 109.5 . . ?
H57Y C57' H57Z 109.5 . . ?
C56' C58' H58X 109.5 . . ?
C56' C58' H58Y 109.5 . . ?
H58X C58' H58Y 109.5 . . ?
C56' C58' H58Z 109.5 . . ?
H58X C58' H58Z 109.5 . . ?
H58Y C58' H58Z 109.5 . . ?
C60 C59 C55 121.11(16) . . ?
C60 C59 H59 119.4 . . ?
C55 C59 H59 119.4 . . ?
C61 C60 C59 120.12(16) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 121.48(16) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
C61 C62 C54 117.19(15) . . ?
C61 C62 C63 117.93(15) . . ?
C54 C62 C63 124.87(15) . . ?
C62 C63 C65 111.23(14) . . ?
C62 C63 C64 111.41(14) . . ?
C65 C63 C64 108.52(14) . . ?
C62 C63 H63 108.5 . . ?
C65 C63 H63 108.5 . . ?
C64 C63 H63 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 118.76(15) . . ?
C67 C66 C53 120.00(15) . . ?
C71 C66 C53 121.20(15) . . ?
C68 C67 C66 120.61(16) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.13(17) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 119.85(16) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 120.62(17) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C70 C71 C66 120.02(17) . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C73 C72 C80 123.71(15) . . ?
C73 C72 N8 118.64(15) . . ?
C80 C72 N8 117.65(15) . . ?
C72 C73 C77 116.81(17) . . ?
C72 C73 C74 122.85(16) . . ?
C77 C73 C74 120.34(16) . . ?
C73 C74 C75 111.70(16) . . ?
C73 C74 C76 110.73(15) . . ?
C75 C74 C76 111.05(16) . . ?
C73 C74 H74 107.7 . . ?
C75 C74 H74 107.7 . . ?
C76 C74 H74 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C73 121.13(18) . . ?
C78 C77 H77 119.4 . . ?
C73 C77 H77 119.4 . . ?
C79 C78 C77 120.42(17) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 121.22(18) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C79 C80 C72 116.70(17) . . ?
C79 C80 C81' 120.34(16) . . ?
C72 C80 C81' 122.95(15) . . ?
C79 C80 C81 120.34(16) . . ?
C72 C80 C81 122.95(15) . . ?
C80 C81 C83 110.9(5) . . ?
C80 C81 C82 109.6(6) . . ?
C83 C81 C82 110.9(6) . . ?
C80 C81 H81 108.4 . . ?
C83 C81 H81 108.4 . . ?
C82 C81 H81 108.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82' C81' C80 113.0(7) . . ?
C82' C81' C83' 109.8(7) . . ?
C80 C81' C83' 112.0(5) . . ?
C82' C81' H81' 107.2 . . ?
C80 C81' H81' 107.2 . . ?
C83' C81' H81' 107.2 . . ?
C81' C82' H82X 109.5 . . ?
C81' C82' H82Y 109.5 . . ?
H82X C82' H82Y 109.5 . . ?
C81' C82' H82Z 109.5 . . ?
H82X C82' H82Z 109.5 . . ?
H82Y C82' H82Z 109.5 . . ?
C81' C83' H83X 109.5 . . ?
C81' C83' H83Y 109.5 . . ?
H83X C83' H83Y 109.5 . . ?
C81' C83' H83Z 109.5 . . ?
H83X C83' H83Z 109.5 . . ?
H83Y C83' H83Z 109.5 . . ?
Si5 C84 H84A 109.5 . . ?
Si5 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si5 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si5 C85 H85A 109.5 . . ?
Si5 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
Si5 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si5 C86 H86A 109.5 . . ?
Si5 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
Si5 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si6 C87 H87A 109.5 . . ?
Si6 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
Si6 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si6 C88 H88A 109.5 . . ?
Si6 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Si6 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si6 C89 H89A 109.5 . . ?
Si6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
Si6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N6 Co2 N5 119.4(4) . . ?
N5 Co2 N6' 125.4(5) . . ?
N6 Co2 C51 111.8(4) . . ?
N5 Co2 C51 127.50(6) . . ?
N6' Co2 C51 106.9(5) . . ?
Si7 N6 Si8 126.9(5) . . ?
Si7 N6 Co2 115.1(4) . . ?
Si8 N6 Co2 116.9(4) . . ?
N6 Si7 C92 113.0(4) . . ?
N6 Si7 C91 110.8(5) . . ?
C92 Si7 C91 108.1(3) . . ?
N6 Si7 C90 113.2(3) . . ?
C92 Si7 C90 104.4(2) . . ?
C91 Si7 C90 107.0(2) . . ?
Si7 C90 H90A 109.5 . . ?
Si7 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Si7 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si7 C91 H91A 109.5 . . ?
Si7 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
Si7 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si7 C92 H92A 109.5 . . ?
Si7 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
Si7 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N6 Si8 C95 112.2(7) . . ?
N6 Si8 C94 112.8(6) . . ?
C95 Si8 C94 106.0(6) . . ?
N6 Si8 C93 111.8(6) . . ?
C95 Si8 C93 106.5(6) . . ?
C94 Si8 C93 107.0(6) . . ?
Si8 C93 H93A 109.5 . . ?
Si8 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
Si8 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si8 C94 H94A 109.5 . . ?
Si8 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
Si8 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si8 C95 H95A 109.5 . . ?
Si8 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
Si8 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si8' N6' Si7' 120.7(5) . . ?
Si8' N6' Co2 122.7(5) . . ?
Si7' N6' Co2 116.6(4) . . ?
N6' Si7' C91' 110.8(3) . . ?
N6' Si7' C90' 114.4(6) . . ?
C91' Si7' C90' 105.4(3) . . ?
N6' Si7' C92' 111.9(5) . . ?
C91' Si7' C92' 105.9(3) . . ?
C90' Si7' C92' 108.0(3) . . ?
Si7' C90' H90X 109.5 . . ?
Si7' C90' H90Y 109.5 . . ?
H90X C90' H90Y 109.5 . . ?
Si7' C90' H90Z 109.5 . . ?
H90X C90' H90Z 109.5 . . ?
H90Y C90' H90Z 109.5 . . ?
Si7' C91' H91X 109.5 . . ?
Si7' C91' H91Y 109.5 . . ?
H91X C91' H91Y 109.5 . . ?
Si7' C91' H91Z 109.5 . . ?
H91X C91' H91Z 109.5 . . ?
H91Y C91' H91Z 109.5 . . ?
Si7' C92' H92X 109.5 . . ?
Si7' C92' H92Y 109.5 . . ?
H92X C92' H92Y 109.5 . . ?
Si7' C92' H92Z 109.5 . . ?
H92X C92' H92Z 109.5 . . ?
H92Y C92' H92Z 109.5 . . ?
N6' Si8' C95' 110.1(8) . . ?
N6' Si8' C93' 115.4(6) . . ?
C95' Si8' C93' 104.0(7) . . ?
N6' Si8' C94' 116.4(7) . . ?
C95' Si8' C94' 106.3(7) . . ?
C93' Si8' C94' 103.6(6) . . ?
Si8' C93' H93X 109.5 . . ?
Si8' C93' H93Y 109.5 . . ?
H93X C93' H93Y 109.5 . . ?
Si8' C93' H93Z 109.5 . . ?
H93X C93' H93Z 109.5 . . ?
H93Y C93' H93Z 109.5 . . ?
Si8' C94' H94X 109.5 . . ?
Si8' C94' H94Y 109.5 . . ?
H94X C94' H94Y 109.5 . . ?
Si8' C94' H94Z 109.5 . . ?
H94X C94' H94Z 109.5 . . ?
H94Y C94' H94Z 109.5 . . ?
Si8' C95' H95X 109.5 . . ?
Si8' C95' H95Y 109.5 . . ?
H95X C95' H95Y 109.5 . . ?
Si8' C95' H95Z 109.5 . . ?
H95X C95' H95Z 109.5 . . ?
H95Y C95' H95Z 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
C37 Si2 N1 Si1 -147.47(12) . . . . ?
C39 Si2 N1 Si1 92.59(12) . . . . ?
C38 Si2 N1 Si1 -28.22(13) . . . . ?
C37 Si2 N1 Co1 41.23(13) . . . . ?
C39 Si2 N1 Co1 -78.71(12) . . . . ?
C38 Si2 N1 Co1 160.47(9) . . . . ?
C34 Si1 N1 Si2 -168.48(10) . . . . ?
C35 Si1 N1 Si2 72.34(12) . . . . ?
C36 Si1 N1 Si2 -49.75(12) . . . . ?
C34 Si1 N1 Co1 2.64(12) . . . . ?
C35 Si1 N1 Co1 -116.54(10) . . . . ?
C36 Si1 N1 Co1 121.37(9) . . . . ?
C45 Si4 N2 Si3 171.67(10) . . . . ?
C43 Si4 N2 Si3 51.26(13) . . . . ?
C44 Si4 N2 Si3 -69.97(12) . . . . ?
C45 Si4 N2 Co1 -14.55(12) . . . . ?
C43 Si4 N2 Co1 -134.95(11) . . . . ?
C44 Si4 N2 Co1 103.81(11) . . . . ?
C40 Si3 N2 Si4 -82.45(11) . . . . ?
C41 Si3 N2 Si4 36.39(13) . . . . ?
C42 Si3 N2 Si4 155.03(10) . . . . ?
C40 Si3 N2 Co1 103.26(9) . . . . ?
C41 Si3 N2 Co1 -137.90(9) . . . . ?
C42 Si3 N2 Co1 -19.26(11) . . . . ?
C89 Si6 N5 Si5 167.67(11) . . . . ?
C87 Si6 N5 Si5 47.73(14) . . . . ?
C88 Si6 N5 Si5 -73.97(13) . . . . ?
C89 Si6 N5 Co2 -19.52(13) . . . . ?
C87 Si6 N5 Co2 -139.46(11) . . . . ?
C88 Si6 N5 Co2 98.84(11) . . . . ?
C85 Si5 N5 Si6 -82.87(12) . . . . ?
C84 Si5 N5 Si6 154.85(10) . . . . ?
C86 Si5 N5 Si6 36.38(13) . . . . ?
C85 Si5 N5 Co2 103.88(9) . . . . ?
C84 Si5 N5 Co2 -18.40(11) . . . . ?
C86 Si5 N5 Co2 -136.87(9) . . . . ?
C3 N4 C1 C2 1.81(17) . . . . ?
C4 N4 C1 C2 -174.48(14) . . . . ?
C3 N4 C1 Co1 -169.48(14) . . . . ?
C4 N4 C1 Co1 14.2(3) . . . . ?
N4 C1 C2 N3 -0.99(17) . . . . ?
Co1 C1 C2 N3 172.78(10) . . . . ?
C3 N3 C2 C1 -0.11(18) . . . . ?
C22 N3 C2 C1 -177.51(14) . . . . ?
C2 N3 C3 N4 1.24(17) . . . . ?
C22 N3 C3 N4 178.56(14) . . . . ?
C2 N3 C3 C16 -174.12(15) . . . . ?
C22 N3 C3 C16 3.2(3) . . . . ?
C1 N4 C3 N3 -1.94(17) . . . . ?
C4 N4 C3 N3 174.53(13) . . . . ?
C1 N4 C3 C16 173.30(15) . . . . ?
C4 N4 C3 C16 -10.2(2) . . . . ?
C3 N4 C4 C12 -68.1(2) . . . . ?
C1 N4 C4 C12 107.82(17) . . . . ?
C3 N4 C4 C5 107.63(17) . . . . ?
C1 N4 C4 C5 -76.4(2) . . . . ?
C12 C4 C5 C9 1.0(2) . . . . ?
N4 C4 C5 C9 -174.61(14) . . . . ?
C12 C4 C5 C6 177.4(2) . . . . ?
N4 C4 C5 C6 1.8(3) . . . . ?
C12 C4 C5 C6' -168.5(7) . . . . ?
N4 C4 C5 C6' 15.9(8) . . . . ?
C9 C5 C6 C8 -66.5(4) . . . . ?
C4 C5 C6 C8 117.2(4) . . . . ?
C9 C5 C6 C7 55.8(5) . . . . ?
C4 C5 C6 C7 -120.6(4) . . . . ?
C9 C5 C6' C8' -27(2) . . . . ?
C4 C5 C6' C8' 142.4(17) . . . . ?
C9 C5 C6' C7' 98.1(18) . . . . ?
C4 C5 C6' C7' -92.8(18) . . . . ?
C4 C5 C9 C10 0.8(3) . . . . ?
C6 C5 C9 C10 -175.7(2) . . . . ?
C6' C5 C9 C10 170.2(7) . . . . ?
C5 C9 C10 C11 -2.1(3) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C4 0.2(2) . . . . ?
C10 C11 C12 C13 178.91(15) . . . . ?
C5 C4 C12 C11 -1.5(2) . . . . ?
N4 C4 C12 C11 174.09(14) . . . . ?
C5 C4 C12 C13 179.92(15) . . . . ?
N4 C4 C12 C13 -4.5(2) . . . . ?
C11 C12 C13 C14 56.7(2) . . . . ?
C4 C12 C13 C14 -124.73(17) . . . . ?
C11 C12 C13 C15 -64.6(2) . . . . ?
C4 C12 C13 C15 114.00(18) . . . . ?
N3 C3 C16 C17 139.77(17) . . . . ?
N4 C3 C16 C17 -34.6(2) . . . . ?
N3 C3 C16 C21 -37.7(2) . . . . ?
N4 C3 C16 C21 147.86(16) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C3 C16 C17 C18 -177.51(16) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C16 0.8(3) . . . . ?
C17 C16 C21 C20 -0.9(2) . . . . ?
C3 C16 C21 C20 176.66(15) . . . . ?
C3 N3 C22 C23 -78.8(2) . . . . ?
C2 N3 C22 C23 98.07(19) . . . . ?
C3 N3 C22 C30 100.44(19) . . . . ?
C2 N3 C22 C30 -82.7(2) . . . . ?
C30 C22 C23 C27 -1.1(2) . . . . ?
N3 C22 C23 C27 178.12(15) . . . . ?
C30 C22 C23 C24 179.45(16) . . . . ?
N3 C22 C23 C24 -1.3(2) . . . . ?
C22 C23 C24 C25 -119.31(18) . . . . ?
C27 C23 C24 C25 61.3(2) . . . . ?
C22 C23 C24 C26 116.65(18) . . . . ?
C27 C23 C24 C26 -62.8(2) . . . . ?
C22 C23 C27 C28 0.7(3) . . . . ?
C24 C23 C27 C28 -179.86(17) . . . . ?
C23 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C22 0.6(3) . . . . ?
C28 C29 C30 C31 -178.93(17) . . . . ?
C23 C22 C30 C29 0.5(2) . . . . ?
N3 C22 C30 C29 -178.77(15) . . . . ?
C23 C22 C30 C31 -179.98(16) . . . . ?
N3 C22 C30 C31 0.8(2) . . . . ?
C29 C30 C31 C33 -74.5(2) . . . . ?
C22 C30 C31 C33 106.01(19) . . . . ?
C29 C30 C31 C32 49.7(2) . . . . ?
C22 C30 C31 C32 -129.88(19) . . . . ?
C53 N7 C51 C52 1.55(17) . . . . ?
C54 N7 C51 C52 -175.69(14) . . . . ?
C53 N7 C51 Co2 -170.33(14) . . . . ?
C54 N7 C51 Co2 12.4(3) . . . . ?
N7 C51 C52 N8 -0.53(17) . . . . ?
Co2 C51 C52 N8 173.76(10) . . . . ?
C53 N8 C52 C51 -0.64(18) . . . . ?
C72 N8 C52 C51 -178.79(14) . . . . ?
C52 N8 C53 N7 1.59(17) . . . . ?
C72 N8 C53 N7 179.64(14) . . . . ?
C52 N8 C53 C66 -172.75(15) . . . . ?
C72 N8 C53 C66 5.3(3) . . . . ?
C51 N7 C53 N8 -1.99(17) . . . . ?
C54 N7 C53 N8 175.38(13) . . . . ?
C51 N7 C53 C66 172.19(15) . . . . ?
C54 N7 C53 C66 -10.4(2) . . . . ?
C53 N7 C54 C55 108.48(17) . . . . ?
C51 N7 C54 C55 -74.5(2) . . . . ?
C53 N7 C54 C62 -67.1(2) . . . . ?
C51 N7 C54 C62 109.89(17) . . . . ?
C62 C54 C55 C59 1.8(2) . . . . ?
N7 C54 C55 C59 -173.65(14) . . . . ?
C62 C54 C55 C56 178.3(2) . . . . ?
N7 C54 C55 C56 2.9(3) . . . . ?
C62 C54 C55 C56' -170.8(8) . . . . ?
N7 C54 C55 C56' 13.8(8) . . . . ?
C59 C55 C56 C58 -64.5(5) . . . . ?
C54 C55 C56 C58 119.0(4) . . . . ?
C59 C55 C56 C57 58.7(4) . . . . ?
C54 C55 C56 C57 -117.8(4) . . . . ?
C59 C55 C56' C58' -29(2) . . . . ?
C54 C55 C56' C58' 142.9(17) . . . . ?
C59 C55 C56' C57' 95.2(18) . . . . ?
C54 C55 C56' C57' -93(2) . . . . ?
C54 C55 C59 C60 0.3(2) . . . . ?
C56 C55 C59 C60 -176.4(2) . . . . ?
C56' C55 C59 C60 172.8(9) . . . . ?
C55 C59 C60 C61 -2.0(3) . . . . ?
C59 C60 C61 C62 1.8(3) . . . . ?
C60 C61 C62 C54 0.2(2) . . . . ?
C60 C61 C62 C63 179.53(15) . . . . ?
C55 C54 C62 C61 -2.0(2) . . . . ?
N7 C54 C62 C61 173.35(14) . . . . ?
C55 C54 C62 C63 178.73(15) . . . . ?
N7 C54 C62 C63 -5.9(2) . . . . ?
C61 C62 C63 C65 55.7(2) . . . . ?
C54 C62 C63 C65 -125.07(17) . . . . ?
C61 C62 C63 C64 -65.5(2) . . . . ?
C54 C62 C63 C64 113.72(18) . . . . ?
N8 C53 C66 C67 139.39(17) . . . . ?
N7 C53 C66 C67 -33.8(2) . . . . ?
N8 C53 C66 C71 -38.1(2) . . . . ?
N7 C53 C66 C71 148.71(16) . . . . ?
C71 C66 C67 C68 0.0(3) . . . . ?
C53 C66 C67 C68 -177.55(16) . . . . ?
C66 C67 C68 C69 0.5(3) . . . . ?
C67 C68 C69 C70 -0.7(3) . . . . ?
C68 C69 C70 C71 0.2(3) . . . . ?
C69 C70 C71 C66 0.3(3) . . . . ?
C67 C66 C71 C70 -0.5(2) . . . . ?
C53 C66 C71 C70 177.09(15) . . . . ?
C53 N8 C72 C73 -77.9(2) . . . . ?
C52 N8 C72 C73 99.84(19) . . . . ?
C53 N8 C72 C80 102.30(19) . . . . ?
C52 N8 C72 C80 -79.9(2) . . . . ?
C80 C72 C73 C77 -0.7(3) . . . . ?
N8 C72 C73 C77 179.58(15) . . . . ?
C80 C72 C73 C74 178.74(16) . . . . ?
N8 C72 C73 C74 -1.0(2) . . . . ?
C72 C73 C74 C75 120.91(19) . . . . ?
C77 C73 C74 C75 -59.7(2) . . . . ?
C72 C73 C74 C76 -114.76(19) . . . . ?
C77 C73 C74 C76 64.6(2) . . . . ?
C72 C73 C77 C78 0.6(3) . . . . ?
C74 C73 C77 C78 -178.81(18) . . . . ?
C73 C77 C78 C79 0.1(3) . . . . ?
C77 C78 C79 C80 -0.8(3) . . . . ?
C78 C79 C80 C72 0.7(3) . . . . ?
C78 C79 C80 C81' -178.70(18) . . . . ?
C78 C79 C80 C81 -178.70(18) . . . . ?
C73 C72 C80 C79 0.0(3) . . . . ?
N8 C72 C80 C79 179.78(15) . . . . ?
C73 C72 C80 C81' 179.41(16) . . . . ?
N8 C72 C80 C81' -0.8(2) . . . . ?
C73 C72 C80 C81 179.41(16) . . . . ?
N8 C72 C80 C81 -0.8(2) . . . . ?
C79 C80 C81 C83 49.4(7) . . . . ?
C72 C80 C81 C83 -130.0(7) . . . . ?
C79 C80 C81 C82 -73.5(6) . . . . ?
C72 C80 C81 C82 107.1(6) . . . . ?
C79 C80 C81' C82' -56.1(7) . . . . ?
C72 C80 C81' C82' 124.6(7) . . . . ?
C79 C80 C81' C83' 68.7(8) . . . . ?
C72 C80 C81' C83' -110.7(8) . . . . ?
Si8 N6 Si7 C92 -141.9(9) . . . . ?
Co2 N6 Si7 C92 50.5(9) . . . . ?
Si8 N6 Si7 C91 96.6(10) . . . . ?
Co2 N6 Si7 C91 -71.0(8) . . . . ?
Si8 N6 Si7 C90 -23.5(13) . . . . ?
Co2 N6 Si7 C90 168.8(6) . . . . ?
Si7 N6 Si8 C95 -164.9(10) . . . . ?
Co2 N6 Si8 C95 2.5(12) . . . . ?
Si7 N6 Si8 C94 75.4(12) . . . . ?
Co2 N6 Si8 C94 -117.1(8) . . . . ?
Si7 N6 Si8 C93 -45.3(13) . . . . ?
Co2 N6 Si8 C93 122.2(8) . . . . ?
Si8' N6' Si7' C91' 178.2(8) . . . . ?
Co2 N6' Si7' C91' -1.2(11) . . . . ?
Si8' N6' Si7' C90' -62.8(11) . . . . ?
Co2 N6' Si7' C90' 117.7(8) . . . . ?
Si8' N6' Si7' C92' 60.3(11) . . . . ?
Co2 N6' Si7' C92' -119.1(8) . . . . ?
Si7' N6' Si8' C95' -166.5(10) . . . . ?
Co2 N6' Si8' C95' 12.9(13) . . . . ?
Si7' N6' Si8' C93' -49.1(13) . . . . ?
Co2 N6' Si8' C93' 130.3(9) . . . . ?
Si7' N6' Si8' C94' 72.5(12) . . . . ?
Co2 N6' Si8' C94' -108.0(10) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1503206'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C66 H80 Co I2 N4), C6 H6, 3(C4 H8 O)'
_chemical_formula_sum            'C70.50 H87.50 Co I2 N4 O0.75'
_chemical_formula_weight         1315.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.437(2)
_cell_length_b                   21.065(3)
_cell_length_c                   30.004(3)
_cell_angle_alpha                90.142(2)
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                90.082(2)
_cell_volume                     6594.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5
_cell_measurement_theta_min      3.5495
_cell_measurement_theta_max      4.713

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            292417
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.540
_diffrn_reflns_theta_max         21.445
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30586
_reflns_number_gt                23752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+7.0617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30586
_refine_ls_number_parameters     1644
_refine_ls_number_restraints     1079
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
O74 O 0.6295(5) 0.5682(2) 0.97452(12) 0.0810(16) Uani 0.730(6) 1 d D U P A 1
C75 C 0.6480(8) 0.5552(4) 0.92907(19) 0.078(2) Uani 0.730(6) 1 d D U P A 1
H75A H 0.6520 0.5955 0.9122 0.093 Uiso 0.730(6) 1 calc R U P A 1
H75B H 0.5754 0.5298 0.9168 0.093 Uiso 0.730(6) 1 calc R U P A 1
C76 C 0.7691(8) 0.5197(3) 0.9245(2) 0.077(2) Uani 0.730(6) 1 d D U P A 1
H76A H 0.8383 0.5476 0.9139 0.092 Uiso 0.730(6) 1 calc R U P A 1
H76B H 0.7579 0.4836 0.9036 0.092 Uiso 0.730(6) 1 calc R U P A 1
C77 C 0.7994(7) 0.4957(3) 0.9733(2) 0.0594(17) Uani 0.730(6) 1 d D U P A 1
H77A H 0.8058 0.4488 0.9740 0.071 Uiso 0.730(6) 1 calc R U P A 1
H77B H 0.8811 0.5140 0.9849 0.071 Uiso 0.730(6) 1 calc R U P A 1
C78 C 0.6866(6) 0.5185(3) 1.00122(19) 0.0491(14) Uani 0.730(6) 1 d D U P A 1
H78A H 0.6248 0.4836 1.0060 0.059 Uiso 0.730(6) 1 calc R U P A 1
H78B H 0.7171 0.5350 1.0305 0.059 Uiso 0.730(6) 1 calc R U P A 1
O74' O 0.8539(15) 0.5129(7) 0.9469(5) 0.105(4) Uani 0.270(6) 1 d D U P A 2
C75' C 0.8120(18) 0.4982(8) 0.9911(6) 0.074(4) Uani 0.270(6) 1 d D U P A 2
H75X H 0.8503 0.5279 1.0133 0.089 Uiso 0.270(6) 1 calc R U P A 2
H75Y H 0.8361 0.4543 0.9995 0.089 Uiso 0.270(6) 1 calc R U P A 2
C76' C 0.6692(18) 0.5054(9) 0.9884(5) 0.083(4) Uani 0.270(6) 1 d D U P A 2
H76X H 0.6404 0.5321 1.0134 0.099 Uiso 0.270(6) 1 calc R U P A 2
H76Y H 0.6280 0.4632 0.9908 0.099 Uiso 0.270(6) 1 calc R U P A 2
C77' C 0.6289(17) 0.5366(11) 0.9435(7) 0.082(4) Uani 0.270(6) 1 d D U P A 2
H77X H 0.5768 0.5075 0.9244 0.098 Uiso 0.270(6) 1 calc R U P A 2
H77Y H 0.5813 0.5767 0.9480 0.098 Uiso 0.270(6) 1 calc R U P A 2
C78' C 0.7575(19) 0.5482(12) 0.9250(7) 0.096(4) Uani 0.270(6) 1 d D U P A 2
H78X H 0.7555 0.5369 0.8929 0.116 Uiso 0.270(6) 1 calc R U P A 2
H78Y H 0.7782 0.5939 0.9276 0.116 Uiso 0.270(6) 1 calc R U P A 2
O81 O 0.4179(10) 0.0013(6) 0.5720(3) 0.094(3) Uani 0.335(4) 1 d D U P B -1
C81 C 0.4749(14) 0.0030(9) 0.5297(4) 0.099(4) Uani 0.335(4) 1 d D U P B -1
H81A H 0.4898 0.0475 0.5206 0.119 Uiso 0.335(4) 1 calc R U P B -1
H81B H 0.4178 -0.0175 0.5071 0.119 Uiso 0.335(4) 1 calc R U P B -1
C82 C 0.5981(16) -0.0315(11) 0.5334(5) 0.121(4) Uani 0.335(4) 1 d D U P B -1
H82A H 0.6654 -0.0087 0.5171 0.145 Uiso 0.335(4) 1 calc R U P B -1
H82B H 0.5890 -0.0748 0.5207 0.145 Uiso 0.335(4) 1 calc R U P B -1
C83 C 0.6333(16) -0.0346(12) 0.5841(5) 0.129(4) Uani 0.335(4) 1 d D U P B -1
H83A H 0.6500 -0.0788 0.5938 0.155 Uiso 0.335(4) 1 calc R U P B -1
H83B H 0.7089 -0.0080 0.5917 0.155 Uiso 0.335(4) 1 calc R U P B -1
C84 C 0.5166(14) -0.0093(11) 0.6037(4) 0.112(4) Uani 0.335(4) 1 d D U P B -1
H84A H 0.4860 -0.0395 0.6263 0.134 Uiso 0.335(4) 1 calc R U P B -1
H84B H 0.5374 0.0312 0.6190 0.134 Uiso 0.335(4) 1 calc R U P B -1
O81' O 0.538(2) -0.0819(11) 0.5810(7) 0.124(5) Uani 0.165(4) 1 d D U P B -2
C81' C 0.5900(19) -0.0691(9) 0.5394(5) 0.120(5) Uani 0.165(4) 1 d D U P B -2
H81X H 0.5215 -0.0561 0.5179 0.143 Uiso 0.165(4) 1 calc R U P B -2
H81Y H 0.6323 -0.1075 0.5277 0.143 Uiso 0.165(4) 1 calc R U P B -2
C82' C 0.684(3) -0.0172(9) 0.5455(8) 0.122(6) Uani 0.165(4) 1 d D U P B -2
H82X H 0.6870 0.0102 0.5188 0.147 Uiso 0.165(4) 1 calc R U P B -2
H82Y H 0.7714 -0.0342 0.5520 0.147 Uiso 0.165(4) 1 calc R U P B -2
C83' C 0.633(4) 0.0198(10) 0.5863(8) 0.118(5) Uani 0.165(4) 1 d D U P B -2
H83X H 0.7040 0.0363 0.6056 0.142 Uiso 0.165(4) 1 calc R U P B -2
H83Y H 0.5773 0.0556 0.5768 0.142 Uiso 0.165(4) 1 calc R U P B -2
C84' C 0.558(4) -0.0302(14) 0.6097(9) 0.116(5) Uani 0.165(4) 1 d D U P B -2
H84X H 0.6060 -0.0442 0.6368 0.139 Uiso 0.165(4) 1 calc R U P B -2
H84Y H 0.4749 -0.0127 0.6188 0.139 Uiso 0.165(4) 1 calc R U P B -2
C91 C 0.9194(17) -0.0187(7) 0.4653(4) 0.073(3) Uani 0.45(3) 1 d D U P C 1
H91 H 0.8649 -0.0320 0.4412 0.109 Uiso 0.45(3) 1 calc R U P C 1
C92 C 1.1060(16) 0.0371(10) 0.4921(6) 0.070(3) Uani 0.45(3) 1 d D U P C 1
H92 H 1.1795 0.0622 0.4863 0.084 Uiso 0.45(3) 1 calc R U P C 1
C93 C 1.0239(15) 0.0191(8) 0.4575(3) 0.0676(15) Uani 0.45(3) 1 d D U P C 1
H93 H 1.0398 0.0330 0.4280 0.081 Uiso 0.45(3) 1 calc R U P C 1
C91' C 0.9510(16) -0.0248(5) 0.4603(3) 0.072(2) Uani 0.55(3) 1 d D U P C 2
H91' H 0.9181 -0.0421 0.4330 0.086 Uiso 0.55(3) 1 calc R U P C 2
C92' C 1.0706(17) 0.0546(7) 0.5001(4) 0.068(3) Uani 0.55(3) 1 d D U P C 2
H92' H 1.1203 0.0924 0.4999 0.082 Uiso 0.55(3) 1 calc R U P C 2
C93' C 1.0212(13) 0.0305(6) 0.4605(3) 0.0676(15) Uani 0.55(3) 1 d D U P C 2
H93' H 1.0358 0.0522 0.4334 0.081 Uiso 0.55(3) 1 calc R U P C 2
Co1A Co 0.91389(3) 0.13203(2) 0.17731(2) 0.01585(7) Uani 1 1 d . . . . .
I2A I 0.98666(2) 0.01371(2) 0.17837(2) 0.02198(4) Uani 1 1 d . . . . .
I3A I 0.66408(2) 0.14248(2) 0.18277(2) 0.03108(5) Uani 1 1 d . . . . .
C4A C 0.9819(2) 0.18041(12) 0.23117(8) 0.0159(5) Uani 1 1 d . . . . .
N5A N 1.0149(2) 0.15988(9) 0.27485(7) 0.0154(4) Uani 1 1 d . . . . .
C6A C 1.0433(3) 0.09487(12) 0.28799(8) 0.0178(5) Uani 1 1 d . . . . .
C7A C 0.9470(3) 0.05957(12) 0.30796(8) 0.0206(6) Uani 1 1 d . . . . .
C8A C 0.8090(3) 0.08125(13) 0.30995(9) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.8012 0.1222 0.2933 0.028 Uiso 1 1 calc R U . . .
C9A C 0.7689(3) 0.09330(16) 0.35800(10) 0.0381(8) Uani 1 1 d . . . . .
H9A H 0.6817 0.1104 0.3579 0.057 Uiso 1 1 calc R U . . .
H9B H 0.8280 0.1239 0.3722 0.057 Uiso 1 1 calc R U . . .
H9C H 0.7715 0.0533 0.3746 0.057 Uiso 1 1 calc R U . . .
C10A C 0.7186(3) 0.03309(15) 0.28726(10) 0.0332(7) Uani 1 1 d . . . . .
H10A H 0.6310 0.0497 0.2868 0.050 Uiso 1 1 calc R U . . .
H10B H 0.7214 -0.0069 0.3038 0.050 Uiso 1 1 calc R U . . .
H10C H 0.7456 0.0256 0.2566 0.050 Uiso 1 1 calc R U . . .
C11A C 0.9817(3) 0.00036(13) 0.32492(10) 0.0311(7) Uani 1 1 d . . . . .
H11C H 0.9193 -0.0248 0.3392 0.037 Uiso 1 1 calc R U . . .
C12A C 1.1052(3) -0.02242(15) 0.32143(11) 0.0386(8) Uani 1 1 d . . . . .
H12A H 1.1280 -0.0620 0.3344 0.046 Uiso 1 1 calc R U . . .
C13A C 1.1951(3) 0.01233(14) 0.29912(10) 0.0341(7) Uani 1 1 d . . . . .
H13A H 1.2787 -0.0046 0.2959 0.041 Uiso 1 1 calc R U . . .
C14A C 1.1666(3) 0.07158(13) 0.28120(9) 0.0249(6) Uani 1 1 d . . . . .
C15A C 1.2660(3) 0.10715(14) 0.25409(10) 0.0314(7) Uani 1 1 d . . . . .
H15A H 1.2185 0.1384 0.2349 0.038 Uiso 1 1 calc R U . . .
C16A C 1.3373(3) 0.06252(17) 0.22324(12) 0.0430(8) Uani 1 1 d . . . . .
H16A H 1.2753 0.0362 0.2065 0.064 Uiso 1 1 calc R U . . .
H16B H 1.3947 0.0352 0.2410 0.064 Uiso 1 1 calc R U . . .
H16C H 1.3876 0.0875 0.2024 0.064 Uiso 1 1 calc R U . . .
C17A C 1.3615(3) 0.14415(16) 0.28271(12) 0.0447(9) Uani 1 1 d . . . . .
H17A H 1.4255 0.1636 0.2637 0.067 Uiso 1 1 calc R U . . .
H17B H 1.4043 0.1154 0.3039 0.067 Uiso 1 1 calc R U . . .
H17C H 1.3167 0.1774 0.2990 0.067 Uiso 1 1 calc R U . . .
C18A C 1.0149(2) 0.20828(12) 0.30456(8) 0.0158(5) Uani 1 1 d . . . . .
C19A C 1.0382(3) 0.20694(12) 0.35312(8) 0.0190(5) Uani 1 1 d . . . . .
C20A C 1.1369(3) 0.17160(14) 0.37283(9) 0.0281(6) Uani 1 1 d . . . . .
H20A H 1.1893 0.1457 0.3548 0.034 Uiso 1 1 calc R U . . .
C21A C 1.1591(3) 0.17401(16) 0.41837(10) 0.0380(8) Uani 1 1 d . . . . .
H21A H 1.2268 0.1498 0.4315 0.046 Uiso 1 1 calc R U . . .
C22A C 1.0833(3) 0.21139(16) 0.44494(10) 0.0389(8) Uani 1 1 d . . . . .
H22A H 1.0996 0.2132 0.4762 0.047 Uiso 1 1 calc R U . . .
C23A C 0.9840(3) 0.24599(14) 0.42606(9) 0.0305(7) Uani 1 1 d . . . . .
H23A H 0.9312 0.2713 0.4443 0.037 Uiso 1 1 calc R U . . .
C24A C 0.9617(3) 0.24363(13) 0.38034(8) 0.0233(6) Uani 1 1 d . . . . .
H24A H 0.8930 0.2674 0.3674 0.028 Uiso 1 1 calc R U . . .
N25A N 0.9856(2) 0.26106(9) 0.28127(6) 0.0153(4) Uani 1 1 d . . . . .
C26A C 0.9741(2) 0.32535(11) 0.29774(8) 0.0152(5) Uani 1 1 d . . . . .
C27A C 0.8510(3) 0.35105(12) 0.29979(8) 0.0188(5) Uani 1 1 d . . . . .
C28A C 0.7315(3) 0.31295(13) 0.28780(9) 0.0237(6) Uani 1 1 d . . . . .
H28A H 0.7583 0.2683 0.2815 0.028 Uiso 1 1 calc R U . . .
C29A C 0.6664(3) 0.33915(16) 0.24571(10) 0.0326(7) Uani 1 1 d . . . . .
H29A H 0.7290 0.3419 0.2220 0.049 Uiso 1 1 calc R U . . .
H29B H 0.6324 0.3815 0.2518 0.049 Uiso 1 1 calc R U . . .
H29C H 0.5961 0.3109 0.2363 0.049 Uiso 1 1 calc R U . . .
C30A C 0.6369(3) 0.31126(15) 0.32617(10) 0.0331(7) Uani 1 1 d . . . . .
H30A H 0.6031 0.3540 0.3312 0.050 Uiso 1 1 calc R U . . .
H30B H 0.6811 0.2963 0.3534 0.050 Uiso 1 1 calc R U . . .
H30C H 0.5660 0.2824 0.3185 0.050 Uiso 1 1 calc R U . . .
C31A C 0.8422(3) 0.41397(13) 0.31434(9) 0.0245(6) Uani 1 1 d . . . . .
H31A H 0.7603 0.4333 0.3163 0.029 Uiso 1 1 calc R U . . .
C32A C 0.9505(3) 0.44851(13) 0.32592(9) 0.0282(7) Uani 1 1 d . . . . .
H32A H 0.9425 0.4915 0.3352 0.034 Uiso 1 1 calc R U . . .
C33A C 1.0702(3) 0.42111(12) 0.32414(9) 0.0250(6) Uani 1 1 d . . . . .
H33A H 1.1436 0.4453 0.3329 0.030 Uiso 1 1 calc R U . . .
C34A C 1.0858(3) 0.35871(12) 0.30973(8) 0.0200(5) Uani 1 1 d . . . . .
C35A C 1.2181(3) 0.32939(13) 0.30789(9) 0.0243(6) Uani 1 1 d . . . . .
H35A H 1.2080 0.2841 0.2984 0.029 Uiso 1 1 calc R U . . .
C36A C 1.2846(3) 0.33056(16) 0.35394(10) 0.0345(7) Uani 1 1 d . . . . .
H36A H 1.3637 0.3056 0.3531 0.052 Uiso 1 1 calc R U . . .
H36B H 1.2274 0.3123 0.3760 0.052 Uiso 1 1 calc R U . . .
H36C H 1.3053 0.3745 0.3622 0.052 Uiso 1 1 calc R U . . .
C37A C 1.2978(3) 0.36342(15) 0.27329(9) 0.0301(7) Uani 1 1 d . . . . .
H37A H 1.2527 0.3620 0.2443 0.045 Uiso 1 1 calc R U . . .
H37B H 1.3811 0.3424 0.2710 0.045 Uiso 1 1 calc R U . . .
H37C H 1.3108 0.4077 0.2824 0.045 Uiso 1 1 calc R U . . .
C38A C 0.9665(2) 0.24442(12) 0.23693(8) 0.0161(5) Uani 1 1 d . . . . .
H38A H 0.9456 0.2734 0.2137 0.019 Uiso 1 1 calc R U . . .
C39A C 0.9405(2) 0.15749(12) 0.11275(8) 0.0175(5) Uani 1 1 d . . . . .
N40A N 0.9587(2) 0.21545(9) 0.09021(6) 0.0157(4) Uani 1 1 d . . . . .
C41A C 0.9817(2) 0.27519(12) 0.11301(8) 0.0173(5) Uani 1 1 d . . . . .
C42A C 1.1012(2) 0.28409(12) 0.13496(8) 0.0190(5) Uani 1 1 d . . . . .
C43A C 1.2038(3) 0.23232(13) 0.13756(9) 0.0243(6) Uani 1 1 d . . . . .
H43A H 1.1592 0.1918 0.1451 0.029 Uiso 1 1 calc R U . . .
C44A C 1.2700(3) 0.22125(16) 0.09342(10) 0.0369(8) Uani 1 1 d . . . . .
H44A H 1.2069 0.2066 0.0710 0.055 Uiso 1 1 calc R U . . .
H44B H 1.3369 0.1890 0.0975 0.055 Uiso 1 1 calc R U . . .
H44C H 1.3087 0.2610 0.0835 0.055 Uiso 1 1 calc R U . . .
C45A C 1.3057(3) 0.24404(14) 0.17425(10) 0.0294(7) Uani 1 1 d . . . . .
H45A H 1.3627 0.2072 0.1765 0.044 Uiso 1 1 calc R U . . .
H45B H 1.2638 0.2505 0.2028 0.044 Uiso 1 1 calc R U . . .
H45C H 1.3557 0.2819 0.1670 0.044 Uiso 1 1 calc R U . . .
C46A C 1.1202(3) 0.34224(13) 0.15619(9) 0.0239(6) Uani 1 1 d . . . . .
H46A H 1.2004 0.3508 0.1706 0.029 Uiso 1 1 calc R U . . .
C47A C 1.0251(3) 0.38791(13) 0.15691(9) 0.0265(6) Uani 1 1 d . . . . .
H47A H 1.0405 0.4270 0.1719 0.032 Uiso 1 1 calc R U . . .
C48A C 0.9083(3) 0.37685(13) 0.13588(9) 0.0231(6) Uani 1 1 d . . . . .
H48A H 0.8435 0.4084 0.1371 0.028 Uiso 1 1 calc R U . . .
C49A C 0.8829(3) 0.32045(12) 0.11287(8) 0.0185(5) Uani 1 1 d . . . . .
C50A C 0.7533(3) 0.31166(13) 0.08950(9) 0.0224(6) Uani 1 1 d . . . . .
H50A H 0.7534 0.2697 0.0738 0.027 Uiso 1 1 calc R U . . .
C51A C 0.6439(3) 0.31164(14) 0.12221(10) 0.0294(7) Uani 1 1 d . . . . .
H51A H 0.5627 0.3035 0.1060 0.044 Uiso 1 1 calc R U . . .
H51B H 0.6399 0.3530 0.1371 0.044 Uiso 1 1 calc R U . . .
H51C H 0.6586 0.2784 0.1445 0.044 Uiso 1 1 calc R U . . .
C52A C 0.7312(3) 0.36358(15) 0.05456(10) 0.0341(7) Uani 1 1 d . . . . .
H52A H 0.8039 0.3648 0.0345 0.051 Uiso 1 1 calc R U . . .
H52B H 0.7233 0.4048 0.0695 0.051 Uiso 1 1 calc R U . . .
H52C H 0.6524 0.3545 0.0373 0.051 Uiso 1 1 calc R U . . .
C53A C 0.9391(2) 0.20940(12) 0.04547(8) 0.0170(5) Uani 1 1 d . . . . .
C54A C 0.9548(3) 0.25822(12) 0.01097(8) 0.0192(5) Uani 1 1 d . . . . .
C55A C 0.8684(3) 0.26195(12) -0.02530(9) 0.0241(6) Uani 1 1 d . . . . .
H55A H 0.7977 0.2336 -0.0275 0.029 Uiso 1 1 calc R U . . .
C56A C 0.8863(3) 0.30743(13) -0.05819(9) 0.0282(7) Uani 1 1 d . . . . .
H56A H 0.8269 0.3103 -0.0826 0.034 Uiso 1 1 calc R U . . .
C57A C 0.9898(3) 0.34832(14) -0.05560(10) 0.0328(7) Uani 1 1 d . . . . .
H57A H 1.0024 0.3787 -0.0784 0.039 Uiso 1 1 calc R U . . .
C58A C 1.0754(3) 0.34487(13) -0.01949(10) 0.0302(7) Uani 1 1 d . . . . .
H58A H 1.1464 0.3731 -0.0176 0.036 Uiso 1 1 calc R U . . .
C59A C 1.0577(3) 0.30045(13) 0.01369(9) 0.0243(6) Uani 1 1 d . . . . .
H59A H 1.1160 0.2987 0.0385 0.029 Uiso 1 1 calc R U . . .
N60A N 0.9080(2) 0.14823(10) 0.03832(6) 0.0168(4) Uani 1 1 d . . . . .
C61A C 0.8653(3) 0.11696(11) -0.00271(8) 0.0179(5) Uani 1 1 d . . . . .
C62A C 0.7342(3) 0.10338(12) -0.00689(8) 0.0210(6) Uani 1 1 d . . . . .
C63A C 0.6353(3) 0.12672(13) 0.02561(9) 0.0260(6) Uani 1 1 d . . . . .
H63A H 0.6811 0.1535 0.0485 0.031 Uiso 1 1 calc R U . . .
C64A C 0.5713(3) 0.07178(15) 0.05005(10) 0.0363(7) Uani 1 1 d . . . . .
H64A H 0.5237 0.0452 0.0285 0.055 Uiso 1 1 calc R U . . .
H64B H 0.5121 0.0888 0.0719 0.055 Uiso 1 1 calc R U . . .
H64C H 0.6370 0.0462 0.0654 0.055 Uiso 1 1 calc R U . . .
C65A C 0.5348(3) 0.16825(17) 0.00228(12) 0.0440(8) Uani 1 1 d . . . . .
H65A H 0.5773 0.2034 -0.0128 0.066 Uiso 1 1 calc R U . . .
H65B H 0.4763 0.1853 0.0244 0.066 Uiso 1 1 calc R U . . .
H65C H 0.4862 0.1428 -0.0197 0.066 Uiso 1 1 calc R U . . .
C66A C 0.6951(3) 0.06645(13) -0.04376(9) 0.0271(6) Uani 1 1 d . . . . .
H66A H 0.6071 0.0558 -0.0480 0.033 Uiso 1 1 calc R U . . .
C67A C 0.7834(3) 0.04549(14) -0.07388(9) 0.0308(7) Uani 1 1 d . . . . .
H67A H 0.7556 0.0193 -0.0981 0.037 Uiso 1 1 calc R U . . .
C68A C 0.9112(3) 0.06172(13) -0.06959(9) 0.0280(7) Uani 1 1 d . . . . .
H68A H 0.9695 0.0477 -0.0913 0.034 Uiso 1 1 calc R U . . .
C69A C 0.9559(3) 0.09874(12) -0.03339(8) 0.0208(6) Uani 1 1 d D U . . .
C70A C 1.0966(3) 0.11538(12) -0.02911(9) 0.0239(6) Uani 0.738(8) 1 d D U P D 1
H70A H 1.1124 0.1386 -0.0004 0.029 Uiso 0.738(8) 1 calc R U P D 1
C71A C 1.1781(4) 0.05515(19) -0.02903(18) 0.0349(13) Uani 0.738(8) 1 d D U P D
1
H71A H 1.1731 0.0353 -0.0586 0.052 Uiso 0.738(8) 1 calc R U P D 1
H71B H 1.1461 0.0254 -0.0068 0.052 Uiso 0.738(8) 1 calc R U P D 1
H71C H 1.2674 0.0661 -0.0216 0.052 Uiso 0.738(8) 1 calc R U P D 1
C72A C 1.1348(5) 0.1581(2) -0.06765(16) 0.0366(12) Uani 0.738(8) 1 d D U P D 1
H72A H 1.1138 0.1369 -0.0960 0.055 Uiso 0.738(8) 1 calc R U P D 1
H72B H 1.2271 0.1665 -0.0656 0.055 Uiso 0.738(8) 1 calc R U P D 1
H72C H 1.0879 0.1983 -0.0660 0.055 Uiso 0.738(8) 1 calc R U P D 1
C70' C 1.0966(3) 0.11538(12) -0.02911(9) 0.0239(6) Uani 0.262(8) 1 d D U P D 2
H70' H 1.0993 0.1584 -0.0150 0.029 Uiso 0.262(8) 1 calc R U P D 2
C71' C 1.1704(10) 0.0714(6) 0.0042(4) 0.035(3) Uani 0.262(8) 1 d D U P D 2
H71D H 1.1758 0.0286 -0.0085 0.052 Uiso 0.262(8) 1 calc R U P D 2
H71E H 1.1248 0.0697 0.0323 0.052 Uiso 0.262(8) 1 calc R U P D 2
H71F H 1.2569 0.0882 0.0097 0.052 Uiso 0.262(8) 1 calc R U P D 2
C72' C 1.1719(13) 0.1220(8) -0.0716(4) 0.037(3) Uani 0.262(8) 1 d D U P D 2
H72D H 1.1771 0.0807 -0.0864 0.055 Uiso 0.262(8) 1 calc R U P D 2
H72E H 1.2585 0.1374 -0.0641 0.055 Uiso 0.262(8) 1 calc R U P D 2
H72F H 1.1285 0.1524 -0.0915 0.055 Uiso 0.262(8) 1 calc R U P D 2
C73A C 0.9115(2) 0.11654(12) 0.07872(8) 0.0184(5) Uani 1 1 d . . . . .
H73A H 0.8959 0.0724 0.0822 0.022 Uiso 1 1 calc R U . . .
Co1B Co 0.44561(3) 0.37253(2) 0.67818(2) 0.01443(7) Uani 1 1 d . . . . .
I2B I 0.19523(2) 0.35870(2) 0.66809(2) 0.02891(5) Uani 1 1 d . . . . .
I3B I 0.49556(2) 0.49494(2) 0.67576(2) 0.01863(4) Uani 1 1 d . . . . .
C4B C 0.4818(2) 0.32903(11) 0.73771(8) 0.0147(5) Uani 1 1 d . . . . .
N5B N 0.49365(19) 0.35253(9) 0.78153(6) 0.0131(4) Uani 1 1 d . . . . .
C6B C 0.5166(2) 0.41887(11) 0.79251(7) 0.0150(5) Uani 1 1 d . . . . .
C7B C 0.4136(2) 0.45581(12) 0.80598(8) 0.0171(5) Uani 1 1 d . . . . .
C8B C 0.2763(2) 0.43173(12) 0.80717(9) 0.0202(6) Uani 1 1 d . . . . .
H8BA H 0.2752 0.3868 0.7963 0.024 Uiso 1 1 calc R U . . .
C9B C 0.1900(3) 0.47092(14) 0.77573(9) 0.0269(6) Uani 1 1 d . . . . .
H9BA H 0.2259 0.4710 0.7459 0.040 Uiso 1 1 calc R U . . .
H9BB H 0.1849 0.5146 0.7869 0.040 Uiso 1 1 calc R U . . .
H9BC H 0.1040 0.4522 0.7743 0.040 Uiso 1 1 calc R U . . .
C10B C 0.2252(3) 0.43252(14) 0.85468(10) 0.0300(7) Uani 1 1 d . . . . .
H10F H 0.2207 0.4764 0.8654 0.045 Uiso 1 1 calc R U . . .
H10G H 0.2829 0.4081 0.8744 0.045 Uiso 1 1 calc R U . . .
H10H H 0.1395 0.4135 0.8546 0.045 Uiso 1 1 calc R U . . .
C11B C 0.4402(3) 0.51854(12) 0.81771(9) 0.0234(6) Uani 1 1 d . . . . .
H11D H 0.3728 0.5450 0.8275 0.028 Uiso 1 1 calc R U . . .
C12B C 0.5623(3) 0.54304(13) 0.81551(9) 0.0268(6) Uani 1 1 d . . . . .
H12B H 0.5780 0.5861 0.8234 0.032 Uiso 1 1 calc R U . . .
C13B C 0.6616(3) 0.50523(13) 0.80186(9) 0.0261(6) Uani 1 1 d . . . . .
H13B H 0.7454 0.5227 0.8007 0.031 Uiso 1 1 calc R U . . .
C14B C 0.6420(3) 0.44206(12) 0.78973(8) 0.0204(6) Uani 1 1 d . . . . .
C15B C 0.7534(3) 0.40234(14) 0.77428(10) 0.0275(6) Uani 1 1 d . . . . .
H15B H 0.7177 0.3610 0.7632 0.033 Uiso 1 1 calc R U . . .
C16B C 0.8486(3) 0.38750(19) 0.81232(12) 0.0513(10) Uani 1 1 d . . . . .
H16D H 0.9198 0.3625 0.8008 0.077 Uiso 1 1 calc R U . . .
H16E H 0.8053 0.3632 0.8354 0.077 Uiso 1 1 calc R U . . .
H16F H 0.8817 0.4273 0.8252 0.077 Uiso 1 1 calc R U . . .
C17B C 0.8229(3) 0.43305(18) 0.73596(11) 0.0423(8) Uani 1 1 d . . . . .
H17D H 0.8926 0.4053 0.7266 0.063 Uiso 1 1 calc R U . . .
H17E H 0.8583 0.4741 0.7457 0.063 Uiso 1 1 calc R U . . .
H17F H 0.7625 0.4396 0.7109 0.063 Uiso 1 1 calc R U . . .
C18B C 0.4787(2) 0.30626(11) 0.81238(8) 0.0143(5) Uani 1 1 d . . . . .
C19B C 0.4733(2) 0.31403(12) 0.86099(8) 0.0174(5) Uani 1 1 d . . . . .
C20B C 0.3834(3) 0.28012(13) 0.88526(8) 0.0225(6) Uani 1 1 d . . . . .
H20B H 0.3274 0.2511 0.8703 0.027 Uiso 1 1 calc R U . . .
C21B C 0.3752(3) 0.28848(15) 0.93083(9) 0.0324(7) Uani 1 1 d . . . . .
H21B H 0.3143 0.2648 0.9470 0.039 Uiso 1 1 calc R U . . .
C22B C 0.4548(3) 0.33089(15) 0.95294(9) 0.0346(7) Uani 1 1 d . . . . .
H22B H 0.4480 0.3369 0.9842 0.042 Uiso 1 1 calc R U . . .
C23B C 0.5443(3) 0.36457(14) 0.92962(9) 0.0327(7) Uani 1 1 d . . . . .
H23B H 0.5999 0.3934 0.9449 0.039 Uiso 1 1 calc R U . . .
C24B C 0.5536(3) 0.35670(13) 0.88404(9) 0.0236(6) Uani 1 1 d . . . . .
H24B H 0.6151 0.3805 0.8683 0.028 Uiso 1 1 calc R U . . .
N25B N 0.46034(19) 0.25174(9) 0.78925(6) 0.0147(4) Uani 1 1 d . . . . .
C26B C 0.4349(2) 0.18887(11) 0.80626(8) 0.0171(5) Uani 1 1 d . . . . .
C27B C 0.5361(3) 0.15248(13) 0.82301(10) 0.0266(6) Uani 1 1 d . . . . .
C28B C 0.6745(3) 0.17547(14) 0.82298(12) 0.0381(8) Uani 1 1 d . . . . .
H28B H 0.6789 0.2124 0.8022 0.046 Uiso 1 1 calc R U . . .
C29B C 0.7212(3) 0.19775(16) 0.86896(14) 0.0553(11) Uani 1 1 d . . . . .
H29D H 0.8104 0.2120 0.8674 0.083 Uiso 1 1 calc R U . . .
H29E H 0.7157 0.1626 0.8902 0.083 Uiso 1 1 calc R U . . .
H29F H 0.6677 0.2330 0.8789 0.083 Uiso 1 1 calc R U . . .
C30B C 0.7633(3) 0.12390(16) 0.80576(12) 0.0406(8) Uani 1 1 d . . . . .
H30D H 0.7262 0.1055 0.7783 0.061 Uiso 1 1 calc R U . . .
H30E H 0.7735 0.0906 0.8283 0.061 Uiso 1 1 calc R U . . .
H30F H 0.8471 0.1425 0.7996 0.061 Uiso 1 1 calc R U . . .
C31B C 0.5057(3) 0.09190(14) 0.83862(11) 0.0390(8) Uani 1 1 d . . . . .
H31B H 0.5716 0.0660 0.8512 0.047 Uiso 1 1 calc R U . . .
C32B C 0.3822(3) 0.06922(15) 0.83611(11) 0.0401(8) Uani 1 1 d . . . . .
H32B H 0.3635 0.0280 0.8469 0.048 Uiso 1 1 calc R U . . .
C33B C 0.2856(3) 0.10592(14) 0.81805(10) 0.0341(7) Uani 1 1 d . . . . .
H33B H 0.2011 0.0892 0.8160 0.041 Uiso 1 1 calc R U . . .
C34B C 0.3086(3) 0.16701(13) 0.80268(9) 0.0233(6) Uani 1 1 d . . . . .
C35B C 0.2001(3) 0.20520(15) 0.78136(10) 0.0322(7) Uani 1 1 d . . . . .
H35B H 0.2346 0.2479 0.7734 0.039 Uiso 1 1 calc R U . . .
C36B C 0.1533(3) 0.1726(2) 0.73830(11) 0.0513(10) Uani 1 1 d . . . . .
H36D H 0.0920 0.2002 0.7225 0.077 Uiso 1 1 calc R U . . .
H36E H 0.1114 0.1323 0.7455 0.077 Uiso 1 1 calc R U . . .
H36F H 0.2265 0.1643 0.7193 0.077 Uiso 1 1 calc R U . . .
C37B C 0.0898(3) 0.21501(18) 0.81300(12) 0.0454(9) Uani 1 1 d . . . . .
H37D H 0.0210 0.2387 0.7977 0.068 Uiso 1 1 calc R U . . .
H37E H 0.1203 0.2389 0.8392 0.068 Uiso 1 1 calc R U . . .
H37F H 0.0570 0.1737 0.8224 0.068 Uiso 1 1 calc R U . . .
C38B C 0.4622(2) 0.26565(12) 0.74417(8) 0.0157(5) Uani 1 1 d . . . . .
H38B H 0.4513 0.2353 0.7209 0.019 Uiso 1 1 calc R U . . .
C39B C 0.5338(2) 0.34181(12) 0.62236(8) 0.0160(5) Uani 1 1 d . . . . .
N40B N 0.5674(2) 0.28189(9) 0.60502(6) 0.0154(4) Uani 1 1 d . . . . .
C41B C 0.5544(2) 0.22404(12) 0.63056(8) 0.0175(5) Uani 1 1 d . . . . .
C42B C 0.6527(3) 0.20903(12) 0.66129(9) 0.0219(6) Uani 1 1 d D U . . .
C43B C 0.7645(4) 0.2546(2) 0.67206(14) 0.0240(9) Uani 0.779(6) 1 d D U P E 1
H43B H 0.7325 0.2989 0.6676 0.029 Uiso 0.779(6) 1 calc R U P E 1
C44B C 0.8743(4) 0.2441(2) 0.64020(13) 0.0367(12) Uani 0.779(6) 1 d D U P E 1
H44X H 0.8439 0.2518 0.6095 0.055 Uiso 0.779(6) 1 calc R U P E 1
H44Y H 0.9050 0.2003 0.6429 0.055 Uiso 0.779(6) 1 calc R U P E 1
H44Z H 0.9444 0.2735 0.6477 0.055 Uiso 0.779(6) 1 calc R U P E 1
C45B C 0.8170(4) 0.2495(2) 0.71960(13) 0.0299(10) Uani 0.779(6) 1 d D U P E 1
H45X H 0.8539 0.2072 0.7243 0.045 Uiso 0.779(6) 1 calc R U P E 1
H45Y H 0.7475 0.2562 0.7405 0.045 Uiso 0.779(6) 1 calc R U P E 1
H45Z H 0.8835 0.2818 0.7247 0.045 Uiso 0.779(6) 1 calc R U P E 1
C43' C 0.7859(12) 0.2416(7) 0.6567(5) 0.0240(9) Uani 0.221(6) 1 d D U P E 2
H43' H 0.7822 0.2696 0.6299 0.029 Uiso 0.221(6) 1 calc R U P E 2
C44' C 0.9017(11) 0.1977(7) 0.6529(6) 0.037(4) Uani 0.221(6) 1 d D U P E 2
H44U H 0.8950 0.1739 0.6249 0.056 Uiso 0.221(6) 1 calc R U P E 2
H44V H 0.9037 0.1680 0.6780 0.056 Uiso 0.221(6) 1 calc R U P E 2
H44W H 0.9805 0.2231 0.6535 0.056 Uiso 0.221(6) 1 calc R U P E 2
C45' C 0.7983(15) 0.2833(8) 0.6979(6) 0.043(4) Uani 0.221(6) 1 d D U P E 2
H45U H 0.8098 0.2567 0.7244 0.051 Uiso 0.221(6) 1 calc R U P E 2
H45V H 0.7205 0.3089 0.7006 0.051 Uiso 0.221(6) 1 calc R U P E 2
H45W H 0.8725 0.3115 0.6952 0.051 Uiso 0.221(6) 1 calc R U P E 2
C46B C 0.6397(3) 0.15327(13) 0.68521(9) 0.0237(6) Uani 1 1 d . . . . .
H46B H 0.7052 0.1414 0.7061 0.028 Uiso 1 1 calc R U . . .
C47B C 0.5339(3) 0.11463(14) 0.67940(10) 0.0313(7) Uani 1 1 d . . . . .
H47B H 0.5270 0.0767 0.6962 0.038 Uiso 1 1 calc R U . . .
C48B C 0.4383(3) 0.13106(14) 0.64915(11) 0.0353(7) Uani 1 1 d . . . . .
H48B H 0.3656 0.1042 0.6455 0.042 Uiso 1 1 calc R U . . .
C49B C 0.4457(3) 0.18642(13) 0.62356(9) 0.0251(6) Uani 1 1 d . . . . .
C50B C 0.3406(3) 0.20202(15) 0.58927(11) 0.0356(8) Uani 1 1 d . . . . .
H50B H 0.3497 0.2477 0.5808 0.043 Uiso 1 1 calc R U . . .
C51B C 0.2065(3) 0.19238(16) 0.60712(12) 0.0407(8) Uani 1 1 d . . . . .
H51X H 0.1427 0.2063 0.5847 0.061 Uiso 1 1 calc R U . . .
H51Y H 0.1973 0.2173 0.6345 0.061 Uiso 1 1 calc R U . . .
H51Z H 0.1934 0.1473 0.6136 0.061 Uiso 1 1 calc R U . . .
C52B C 0.3550(3) 0.16127(19) 0.54685(11) 0.0493(10) Uani 1 1 d . . . . .
H52X H 0.2892 0.1735 0.5246 0.074 Uiso 1 1 calc R U . . .
H52Y H 0.3447 0.1163 0.5543 0.074 Uiso 1 1 calc R U . . .
H52Z H 0.4401 0.1682 0.5347 0.074 Uiso 1 1 calc R U . . .
C53B C 0.6132(2) 0.28599(12) 0.56314(8) 0.0177(5) Uani 1 1 d . . . . .
C54B C 0.6582(3) 0.23424(13) 0.53402(9) 0.0236(6) Uani 1 1 d . . . . .
C55B C 0.7116(3) 0.17906(15) 0.55112(10) 0.0370(8) Uani 1 1 d . . . . .
H55B H 0.7217 0.1742 0.5825 0.044 Uiso 1 1 calc R U . . .
C56B C 0.7506(4) 0.13067(17) 0.52301(12) 0.0545(10) Uani 1 1 d . . . . .
H56B H 0.7877 0.0933 0.5353 0.065 Uiso 1 1 calc R U . . .
C57B C 0.7362(4) 0.13634(18) 0.47787(12) 0.0590(12) Uani 1 1 d . . . . .
H57B H 0.7616 0.1027 0.4589 0.071 Uiso 1 1 calc R U . . .
C58B C 0.6848(4) 0.19079(16) 0.46010(11) 0.0464(9) Uani 1 1 d . . . . .
H58B H 0.6767 0.1952 0.4287 0.056 Uiso 1 1 calc R U . . .
C59B C 0.6448(3) 0.23925(14) 0.48739(10) 0.0334(7) Uani 1 1 d . . . . .
H59B H 0.6079 0.2764 0.4746 0.040 Uiso 1 1 calc R U . . .
N60B N 0.6102(2) 0.34814(10) 0.55284(7) 0.0192(5) Uani 1 1 d . . . . .
C61B C 0.6539(3) 0.37870(12) 0.51271(8) 0.0214(6) Uani 1 1 d . . . . .
C62B C 0.7843(3) 0.38900(13) 0.50859(9) 0.0247(6) Uani 1 1 d D U . . .
C63B C 0.8815(3) 0.37650(13) 0.54634(9) 0.0280(6) Uani 0.852(11) 1 d D U P F 1
H63B H 0.8334 0.3592 0.5720 0.034 Uiso 0.852(11) 1 calc R U P F 1
C64B C 0.9818(4) 0.3272(2) 0.53397(13) 0.0353(12) Uani 0.852(11) 1 d D U P F 1
H64X H 0.9391 0.2871 0.5262 0.053 Uiso 0.852(11) 1 calc R U P F 1
H64Y H 1.0409 0.3205 0.5594 0.053 Uiso 0.852(11) 1 calc R U P F 1
H64Z H 1.0298 0.3424 0.5084 0.053 Uiso 0.852(11) 1 calc R U P F 1
C65B C 0.9457(6) 0.4375(2) 0.56195(19) 0.0449(14) Uani 0.852(11) 1 d D U P F 1
H65X H 0.9938 0.4558 0.5375 0.067 Uiso 0.852(11) 1 calc R U P F 1
H65Y H 1.0043 0.4285 0.5871 0.067 Uiso 0.852(11) 1 calc R U P F 1
H65Z H 0.8802 0.4677 0.5713 0.067 Uiso 0.852(11) 1 calc R U P F 1
C63' C 0.8815(3) 0.37650(13) 0.54634(9) 0.0280(6) Uani 0.148(11) 1 d D U P F 2
H63' H 0.8532 0.3389 0.5638 0.034 Uiso 0.148(11) 1 calc R U P F 2
C64' C 1.0164(16) 0.3637(17) 0.5282(8) 0.051(6) Uani 0.148(11) 1 d D U P F 2
H64U H 1.0115 0.3291 0.5063 0.077 Uiso 0.148(11) 1 calc R U P F 2
H64V H 1.0747 0.3516 0.5528 0.077 Uiso 0.148(11) 1 calc R U P F 2
H64W H 1.0486 0.4021 0.5139 0.077 Uiso 0.148(11) 1 calc R U P F 2
C65' C 0.892(3) 0.4343(11) 0.5774(8) 0.040(6) Uani 0.148(11) 1 d D U P F 2
H65U H 0.9117 0.4722 0.5598 0.060 Uiso 0.148(11) 1 calc R U P F 2
H65V H 0.9611 0.4273 0.5996 0.060 Uiso 0.148(11) 1 calc R U P F 2
H65W H 0.8110 0.4404 0.5925 0.060 Uiso 0.148(11) 1 calc R U P F 2
C66B C 0.8224(3) 0.41577(15) 0.46864(10) 0.0355(7) Uani 1 1 d . . . . .
H66B H 0.9110 0.4225 0.4638 0.043 Uiso 1 1 calc R U . . .
C67B C 0.7334(4) 0.43272(17) 0.43582(10) 0.0428(9) Uani 1 1 d . . . . .
H67B H 0.7620 0.4497 0.4085 0.051 Uiso 1 1 calc R U . . .
C68B C 0.6034(3) 0.42525(15) 0.44221(9) 0.0377(8) Uani 1 1 d . . . . .
H68B H 0.5439 0.4387 0.4197 0.045 Uiso 1 1 calc R U . . .
C69B C 0.5583(3) 0.39825(14) 0.48130(9) 0.0282(6) Uani 1 1 d . . . . .
C70B C 0.4157(3) 0.39128(15) 0.48986(10) 0.0327(7) Uani 1 1 d . . . . .
H70B H 0.4050 0.3969 0.5227 0.039 Uiso 1 1 calc R U . . .
C71B C 0.3628(4) 0.32590(17) 0.47794(13) 0.0510(10) Uani 1 1 d . . . . .
H71X H 0.3840 0.3155 0.4472 0.076 Uiso 1 1 calc R U . . .
H71Y H 0.2694 0.3259 0.4809 0.076 Uiso 1 1 calc R U . . .
H71Z H 0.4007 0.2942 0.4981 0.076 Uiso 1 1 calc R U . . .
C72B C 0.3345(4) 0.44226(17) 0.46687(12) 0.0464(9) Uani 1 1 d . . . . .
H72X H 0.3348 0.4356 0.4345 0.070 Uiso 1 1 calc R U . . .
H72Y H 0.3702 0.4842 0.4740 0.070 Uiso 1 1 calc R U . . .
H72Z H 0.2464 0.4397 0.4773 0.070 Uiso 1 1 calc R U . . .
C73B C 0.5638(3) 0.38209(12) 0.58849(8) 0.0189(5) Uani 1 1 d . . . . .
H73B H 0.5542 0.4269 0.5893 0.023 Uiso 1 1 calc R 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
O74 C75 1.408(7) . ?
O74 C78 1.441(7) . ?
C75 C76 1.479(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.575(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.537(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O74' C78' 1.404(14) . ?
O74' C75' 1.440(14) . ?
C75' C76' 1.499(14) . ?
C75' H75X 0.9900 . ?
C75' H75Y 0.9900 . ?
C76' C77' 1.549(17) . ?
C76' H76X 0.9900 . ?
C76' H76Y 0.9900 . ?
C77' C78' 1.485(14) . ?
C77' H77X 0.9900 . ?
C77' H77Y 0.9900 . ?
C78' H78X 0.9900 . ?
C78' H78Y 0.9900 . ?
O81 C84 1.403(12) . ?
O81 C81 1.414(11) . ?
C81 C82 1.480(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.558(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.467(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O81' C84' 1.400(15) . ?
O81' C81' 1.401(14) . ?
C81' C82' 1.479(15) . ?
C81' H81X 0.9900 . ?
C81' H81Y 0.9900 . ?
C82' C83' 1.557(18) . ?
C82' H82X 0.9900 . ?
C82' H82Y 0.9900 . ?
C83' C84' 1.496(15) . ?
C83' H83X 0.9900 . ?
C83' H83Y 0.9900 . ?
C84' H84X 0.9900 . ?
C84' H84Y 0.9900 . ?
C91 C92 1.369(5) 2_756 ?
C91 C93 1.376(6) . ?
C91 H91 0.9500 . ?
C92 C91 1.369(5) 2_756 ?
C92 C93 1.381(6) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C91' C92' 1.369(5) 2_756 ?
C91' C93' 1.375(6) . ?
C91' H91' 0.9500 . ?
C92' C91' 1.369(5) 2_756 ?
C92' C93' 1.379(6) . ?
C92' H92' 0.9500 . ?
C93' H93' 0.9500 . ?
Co1A C4A 2.021(2) . ?
Co1A C39A 2.037(2) . ?
Co1A I2A 2.6067(5) . ?
Co1A I3A 2.6259(6) . ?
C4A C38A 1.369(3) . ?
C4A N5A 1.416(3) . ?
N5A C18A 1.353(3) . ?
N5A C6A 1.455(3) . ?
C6A C7A 1.397(4) . ?
C6A C14A 1.398(4) . ?
C7A C11A 1.393(4) . ?
C7A C8A 1.515(4) . ?
C8A C10A 1.531(4) . ?
C8A C9A 1.531(4) . ?
C8A H8A 1.0000 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.382(4) . ?
C11A H11C 0.9500 . ?
C12A C13A 1.377(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.390(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.530(4) . ?
C15A C17A 1.514(4) . ?
C15A C16A 1.525(4) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A N25A 1.346(3) . ?
C18A C19A 1.472(3) . ?
C19A C24A 1.391(4) . ?
C19A C20A 1.392(4) . ?
C20A C21A 1.381(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.382(4) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.379(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.387(4) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
N25A C38A 1.384(3) . ?
N25A C26A 1.447(3) . ?
C26A C27A 1.398(4) . ?
C26A C34A 1.399(3) . ?
C27A C31A 1.398(4) . ?
C27A C28A 1.517(4) . ?
C28A C29A 1.524(4) . ?
C28A C30A 1.535(4) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.380(4) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.380(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.394(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.515(4) . ?
C35A C37A 1.526(4) . ?
C35A C36A 1.531(4) . ?
C35A H35A 1.0000 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9500 . ?
C39A C73A 1.363(3) . ?
C39A N40A 1.412(3) . ?
N40A C53A 1.359(3) . ?
N40A C41A 1.448(3) . ?
C41A C49A 1.405(4) . ?
C41A C42A 1.408(4) . ?
C42A C46A 1.391(4) . ?
C42A C43A 1.530(4) . ?
C43A C44A 1.526(4) . ?
C43A C45A 1.531(4) . ?
C43A H43A 1.0000 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A C47A 1.383(4) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.378(4) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.394(3) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.519(4) . ?
C50A C51A 1.524(4) . ?
C50A C52A 1.531(4) . ?
C50A H50A 1.0000 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A N60A 1.344(3) . ?
C53A C54A 1.473(3) . ?
C54A C59A 1.394(4) . ?
C54A C55A 1.399(4) . ?
C55A C56A 1.393(4) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.381(4) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.389(4) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.383(4) . ?
C58A H58A 0.9500 . ?
C59A H59A 0.9500 . ?
N60A C73A 1.385(3) . ?
N60A C61A 1.455(3) . ?
C61A C69A 1.390(4) . ?
C61A C62A 1.400(4) . ?
C62A C66A 1.403(4) . ?
C62A C63A 1.519(4) . ?
C63A C65A 1.525(4) . ?
C63A C64A 1.533(4) . ?
C63A H63A 1.0000 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A C67A 1.379(4) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.379(4) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.405(4) . ?
C68A H68A 0.9500 . ?
C69A C70' 1.511(4) . ?
C69A C70A 1.511(4) . ?
C70A C72A 1.527(5) . ?
C70A C71A 1.528(5) . ?
C70A H70A 1.0000 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C70' C72' 1.520(9) . ?
C70' C71' 1.556(9) . ?
C70' H70' 1.0000 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73A H73A 0.9500 . ?
Co1B C39B 2.036(2) . ?
Co1B C4B 2.037(2) . ?
Co1B I3B 2.6315(5) . ?
Co1B I2B 2.6388(6) . ?
C4B C38B 1.365(3) . ?
C4B N5B 1.406(3) . ?
N5B C18B 1.357(3) . ?
N5B C6B 1.453(3) . ?
C6B C7B 1.395(4) . ?
C6B C14B 1.401(4) . ?
C7B C11B 1.393(4) . ?
C7B C8B 1.521(4) . ?
C8B C9B 1.532(4) . ?
C8B C10B 1.534(4) . ?
C8B H8BA 1.0000 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10F 0.9800 . ?
C10B H10G 0.9800 . ?
C10B H10H 0.9800 . ?
C11B C12B 1.377(4) . ?
C11B H11D 0.9500 . ?
C12B C13B 1.378(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.392(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.515(4) . ?
C15B C17B 1.520(4) . ?
C15B C16B 1.528(4) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B N25B 1.351(3) . ?
C18B C19B 1.470(3) . ?
C19B C20B 1.398(4) . ?
C19B C24B 1.399(4) . ?
C20B C21B 1.383(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.377(4) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.378(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.383(4) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
N25B C38B 1.385(3) . ?
N25B C26B 1.447(3) . ?
C26B C27B 1.391(4) . ?
C26B C34B 1.397(4) . ?
C27B C31B 1.399(4) . ?
C27B C28B 1.522(4) . ?
C28B C29B 1.525(5) . ?
C28B C30B 1.526(4) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.375(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.372(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.390(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.519(4) . ?
C35B C37B 1.524(4) . ?
C35B C36B 1.531(5) . ?
C35B H35B 1.0000 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38B 0.9500 . ?
C39B C73B 1.367(3) . ?
C39B N40B 1.412(3) . ?
N40B C53B 1.358(3) . ?
N40B C41B 1.449(3) . ?
C41B C49B 1.395(4) . ?
C41B C42B 1.399(4) . ?
C42B C46B 1.386(4) . ?
C42B C43B 1.538(4) . ?
C42B C43' 1.559(13) . ?
C43B C45B 1.520(5) . ?
C43B C44B 1.526(5) . ?
C43B H43B 1.0000 . ?
C44B H44X 0.9800 . ?
C44B H44Y 0.9800 . ?
C44B H44Z 0.9800 . ?
C45B H45X 0.9800 . ?
C45B H45Y 0.9800 . ?
C45B H45Z 0.9800 . ?
C43' C45' 1.517(13) . ?
C43' C44' 1.528(13) . ?
C43' H43' 1.0000 . ?
C44' H44U 0.9800 . ?
C44' H44V 0.9800 . ?
C44' H44W 0.9800 . ?
C45' H45U 0.9800 . ?
C45' H45V 0.9800 . ?
C45' H45W 0.9800 . ?
C46B C47B 1.378(4) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.377(4) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.401(4) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.522(4) . ?
C50B C51B 1.524(4) . ?
C50B C52B 1.544(5) . ?
C50B H50B 1.0000 . ?
C51B H51X 0.9800 . ?
C51B H51Y 0.9800 . ?
C51B H51Z 0.9800 . ?
C52B H52X 0.9800 . ?
C52B H52Y 0.9800 . ?
C52B H52Z 0.9800 . ?
C53B N60B 1.346(3) . ?
C53B C54B 1.480(4) . ?
C54B C55B 1.384(4) . ?
C54B C59B 1.407(4) . ?
C55B C56B 1.389(4) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.365(5) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.370(5) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.379(4) . ?
C58B H58B 0.9500 . ?
C59B H59B 0.9500 . ?
N60B C73B 1.383(3) . ?
N60B C61B 1.450(3) . ?
C61B C62B 1.386(4) . ?
C61B C69B 1.417(4) . ?
C62B C66B 1.393(4) . ?
C62B C63B 1.526(4) . ?
C62B C63' 1.526(4) . ?
C63B C65B 1.516(5) . ?
C63B C64B 1.527(4) . ?
C63B H63B 1.0000 . ?
C64B H64X 0.9800 . ?
C64B H64Y 0.9800 . ?
C64B H64Z 0.9800 . ?
C65B H65X 0.9800 . ?
C65B H65Y 0.9800 . ?
C65B H65Z 0.9800 . ?
C63' C65' 1.533(13) . ?
C63' C64' 1.546(13) . ?
C63' H63' 1.0000 . ?
C64' H64U 0.9800 . ?
C64' H64V 0.9800 . ?
C64' H64W 0.9800 . ?
C65' H65U 0.9800 . ?
C65' H65V 0.9800 . ?
C65' H65W 0.9800 . ?
C66B C67B 1.385(5) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.384(5) . ?
C67B H67B 0.9500 . ?
C68B C69B 1.396(4) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.524(4) . ?
C70B C71B 1.521(5) . ?
C70B C72B 1.524(4) . ?
C70B H70B 1.0000 . ?
C71B H71X 0.9800 . ?
C71B H71Y 0.9800 . ?
C71B H71Z 0.9800 . ?
C72B H72X 0.9800 . ?
C72B H72Y 0.9800 . ?
C72B H72Z 0.9800 . ?
C73B H73B 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
C75 O74 C78 109.5(4) . . ?
O74 C75 C76 109.0(5) . . ?
O74 C75 H75A 109.9 . . ?
C76 C75 H75A 109.9 . . ?
O74 C75 H75B 109.9 . . ?
C76 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C75 C76 C77 103.3(5) . . ?
C75 C76 H76A 111.1 . . ?
C77 C76 H76A 111.1 . . ?
C75 C76 H76B 111.1 . . ?
C77 C76 H76B 111.1 . . ?
H76A C76 H76B 109.1 . . ?
C78 C77 C76 105.5(5) . . ?
C78 C77 H77A 110.6 . . ?
C76 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
C76 C77 H77B 110.6 . . ?
H77A C77 H77B 108.8 . . ?
O74 C78 C77 103.7(5) . . ?
O74 C78 H78A 111.0 . . ?
C77 C78 H78A 111.0 . . ?
O74 C78 H78B 111.0 . . ?
C77 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
C78' O74' C75' 108.4(13) . . ?
O74' C75' C76' 104.6(12) . . ?
O74' C75' H75X 110.8 . . ?
C76' C75' H75X 110.8 . . ?
O74' C75' H75Y 110.8 . . ?
C76' C75' H75Y 110.8 . . ?
H75X C75' H75Y 108.9 . . ?
C75' C76' C77' 109.9(11) . . ?
C75' C76' H76X 109.7 . . ?
C77' C76' H76X 109.7 . . ?
C75' C76' H76Y 109.7 . . ?
C77' C76' H76Y 109.7 . . ?
H76X C76' H76Y 108.2 . . ?
C78' C77' C76' 99.6(11) . . ?
C78' C77' H77X 111.9 . . ?
C76' C77' H77X 111.9 . . ?
C78' C77' H77Y 111.9 . . ?
C76' C77' H77Y 111.9 . . ?
H77X C77' H77Y 109.6 . . ?
O74' C78' C77' 112.5(13) . . ?
O74' C78' H78X 109.1 . . ?
C77' C78' H78X 109.1 . . ?
O74' C78' H78Y 109.1 . . ?
C77' C78' H78Y 109.1 . . ?
H78X C78' H78Y 107.8 . . ?
C84 O81 C81 107.1(10) . . ?
O81 C81 C82 107.8(11) . . ?
O81 C81 H81A 110.1 . . ?
C82 C81 H81A 110.1 . . ?
O81 C81 H81B 110.1 . . ?
C82 C81 H81B 110.1 . . ?
H81A C81 H81B 108.5 . . ?
C81 C82 C83 106.1(10) . . ?
C81 C82 H82A 110.5 . . ?
C83 C82 H82A 110.5 . . ?
C81 C82 H82B 110.5 . . ?
C83 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
C84 C83 C82 101.3(10) . . ?
C84 C83 H83A 111.5 . . ?
C82 C83 H83A 111.5 . . ?
C84 C83 H83B 111.5 . . ?
C82 C83 H83B 111.5 . . ?
H83A C83 H83B 109.3 . . ?
O81 C84 C83 113.0(11) . . ?
O81 C84 H84A 109.0 . . ?
C83 C84 H84A 109.0 . . ?
O81 C84 H84B 109.0 . . ?
C83 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C84' O81' C81' 109.9(15) . . ?
O81' C81' C82' 107.8(13) . . ?
O81' C81' H81X 110.1 . . ?
C82' C81' H81X 110.1 . . ?
O81' C81' H81Y 110.1 . . ?
C82' C81' H81Y 110.1 . . ?
H81X C81' H81Y 108.5 . . ?
C81' C82' C83' 103.0(13) . . ?
C81' C82' H82X 111.2 . . ?
C83' C82' H82X 111.2 . . ?
C81' C82' H82Y 111.2 . . ?
C83' C82' H82Y 111.2 . . ?
H82X C82' H82Y 109.1 . . ?
C84' C83' C82' 102.1(12) . . ?
C84' C83' H83X 111.3 . . ?
C82' C83' H83X 111.3 . . ?
C84' C83' H83Y 111.3 . . ?
C82' C83' H83Y 111.3 . . ?
H83X C83' H83Y 109.2 . . ?
O81' C84' C83' 109.4(14) . . ?
O81' C84' H84X 109.8 . . ?
C83' C84' H84X 109.8 . . ?
O81' C84' H84Y 109.8 . . ?
C83' C84' H84Y 109.8 . . ?
H84X C84' H84Y 108.2 . . ?
C92 C91 C93 119.8(8) 2_756 . ?
C92 C91 H91 120.1 2_756 . ?
C93 C91 H91 120.1 . . ?
C91 C92 C93 119.6(8) 2_756 . ?
C91 C92 H92 120.2 2_756 . ?
C93 C92 H92 120.2 . . ?
C91 C93 C92 120.6(8) . . ?
C91 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C92' C91' C93' 118.9(7) 2_756 . ?
C92' C91' H91' 120.5 2_756 . ?
C93' C91' H91' 120.5 . . ?
C91' C92' C93' 121.0(7) 2_756 . ?
C91' C92' H92' 119.5 2_756 . ?
C93' C92' H92' 119.5 . . ?
C91' C93' C92' 120.1(7) . . ?
C91' C93' H93' 120.0 . . ?
C92' C93' H93' 120.0 . . ?
C4A Co1A C39A 125.01(10) . . ?
C4A Co1A I2A 111.95(7) . . ?
C39A Co1A I2A 102.65(7) . . ?
C4A Co1A I3A 103.70(7) . . ?
C39A Co1A I3A 101.28(7) . . ?
I2A Co1A I3A 111.722(14) . . ?
C38A C4A N5A 102.3(2) . . ?
C38A C4A Co1A 123.72(18) . . ?
N5A C4A Co1A 131.16(18) . . ?
C18A N5A C4A 112.0(2) . . ?
C18A N5A C6A 122.2(2) . . ?
C4A N5A C6A 125.8(2) . . ?
C7A C6A C14A 123.4(2) . . ?
C7A C6A N5A 118.3(2) . . ?
C14A C6A N5A 118.3(2) . . ?
C11A C7A C6A 116.8(3) . . ?
C11A C7A C8A 119.7(2) . . ?
C6A C7A C8A 123.4(2) . . ?
C7A C8A C10A 111.0(2) . . ?
C7A C8A C9A 111.6(2) . . ?
C10A C8A C9A 110.3(2) . . ?
C7A C8A H8A 107.9 . . ?
C10A C8A H8A 107.9 . . ?
C9A C8A H8A 107.9 . . ?
C8A C9A H9A 109.5 . . ?
C8A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C8A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C12A C11A C7A 121.3(3) . . ?
C12A C11A H11C 119.4 . . ?
C7A C11A H11C 119.4 . . ?
C13A C12A C11A 120.0(3) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 121.6(3) . . ?
C12A C13A H13A 119.2 . . ?
C14A C13A H13A 119.2 . . ?
C13A C14A C6A 116.7(3) . . ?
C13A C14A C15A 120.3(3) . . ?
C6A C14A C15A 122.9(2) . . ?
C17A C15A C16A 109.6(3) . . ?
C17A C15A C14A 113.3(3) . . ?
C16A C15A C14A 111.6(3) . . ?
C17A C15A H15A 107.4 . . ?
C16A C15A H15A 107.4 . . ?
C14A C15A H15A 107.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N25A C18A N5A 106.5(2) . . ?
N25A C18A C19A 124.2(2) . . ?
N5A C18A C19A 129.3(2) . . ?
C24A C19A C20A 118.6(2) . . ?
C24A C19A C18A 119.1(2) . . ?
C20A C19A C18A 122.3(2) . . ?
C21A C20A C19A 120.4(3) . . ?
C21A C20A H20A 119.8 . . ?
C19A C20A H20A 119.8 . . ?
C20A C21A C22A 120.4(3) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.8 . . ?
C23A C22A C21A 120.0(3) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 119.7(3) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C23A C24A C19A 121.0(3) . . ?
C23A C24A H24A 119.5 . . ?
C19A C24A H24A 119.5 . . ?
C18A N25A C38A 108.5(2) . . ?
C18A N25A C26A 128.0(2) . . ?
C38A N25A C26A 123.5(2) . . ?
C27A C26A C34A 123.7(2) . . ?
C27A C26A N25A 117.5(2) . . ?
C34A C26A N25A 118.7(2) . . ?
C26A C27A C31A 116.7(2) . . ?
C26A C27A C28A 122.4(2) . . ?
C31A C27A C28A 120.9(2) . . ?
C27A C28A C29A 110.5(2) . . ?
C27A C28A C30A 112.0(2) . . ?
C29A C28A C30A 110.4(2) . . ?
C27A C28A H28A 107.9 . . ?
C29A C28A H28A 107.9 . . ?
C30A C28A H28A 107.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C27A 121.1(3) . . ?
C32A C31A H31A 119.4 . . ?
C27A C31A H31A 119.4 . . ?
C33A C32A C31A 120.4(3) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 121.3(3) . . ?
C32A C33A H33A 119.3 . . ?
C34A C33A H33A 119.3 . . ?
C33A C34A C26A 116.7(2) . . ?
C33A C34A C35A 120.7(2) . . ?
C26A C34A C35A 122.7(2) . . ?
C34A C35A C37A 110.2(2) . . ?
C34A C35A C36A 110.8(2) . . ?
C37A C35A C36A 111.4(2) . . ?
C34A C35A H35A 108.1 . . ?
C37A C35A H35A 108.1 . . ?
C36A C35A H35A 108.1 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C4A C38A N25A 110.7(2) . . ?
C4A C38A H38A 124.6 . . ?
N25A C38A H38A 124.6 . . ?
C73A C39A N40A 102.6(2) . . ?
C73A C39A Co1A 120.80(19) . . ?
N40A C39A Co1A 135.10(18) . . ?
C53A N40A C39A 112.1(2) . . ?
C53A N40A C41A 124.4(2) . . ?
C39A N40A C41A 123.21(19) . . ?
C49A C41A C42A 123.6(2) . . ?
C49A C41A N40A 118.4(2) . . ?
C42A C41A N40A 118.0(2) . . ?
C46A C42A C41A 116.3(2) . . ?
C46A C42A C43A 120.9(2) . . ?
C41A C42A C43A 122.8(2) . . ?
C44A C43A C42A 113.3(2) . . ?
C44A C43A C45A 109.1(2) . . ?
C42A C43A C45A 113.3(2) . . ?
C44A C43A H43A 106.9 . . ?
C42A C43A H43A 106.9 . . ?
C45A C43A H43A 106.9 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C47A C46A C42A 121.7(3) . . ?
C47A C46A H46A 119.1 . . ?
C42A C46A H46A 119.1 . . ?
C48A C47A C46A 120.2(2) . . ?
C48A C47A H47A 119.9 . . ?
C46A C47A H47A 119.9 . . ?
C47A C48A C49A 121.5(3) . . ?
C47A C48A H48A 119.2 . . ?
C49A C48A H48A 119.2 . . ?
C48A C49A C41A 116.5(2) . . ?
C48A C49A C50A 119.1(2) . . ?
C41A C49A C50A 124.4(2) . . ?
C49A C50A C51A 112.1(2) . . ?
C49A C50A C52A 110.3(2) . . ?
C51A C50A C52A 109.8(2) . . ?
C49A C50A H50A 108.2 . . ?
C51A C50A H50A 108.2 . . ?
C52A C50A H50A 108.2 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C52A H52A 109.5 . . ?
C50A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C50A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N60A C53A N40A 106.0(2) . . ?
N60A C53A C54A 126.1(2) . . ?
N40A C53A C54A 127.9(2) . . ?
C59A C54A C55A 119.3(2) . . ?
C59A C54A C53A 120.2(2) . . ?
C55A C54A C53A 120.5(2) . . ?
C56A C55A C54A 119.8(3) . . ?
C56A C55A H55A 120.1 . . ?
C54A C55A H55A 120.1 . . ?
C57A C56A C55A 120.5(3) . . ?
C57A C56A H56A 119.7 . . ?
C55A C56A H56A 119.7 . . ?
C56A C57A C58A 119.8(3) . . ?
C56A C57A H57A 120.1 . . ?
C58A C57A H57A 120.1 . . ?
C59A C58A C57A 120.2(3) . . ?
C59A C58A H58A 119.9 . . ?
C57A C58A H58A 119.9 . . ?
C58A C59A C54A 120.4(3) . . ?
C58A C59A H59A 119.8 . . ?
C54A C59A H59A 119.8 . . ?
C53A N60A C73A 108.9(2) . . ?
C53A N60A C61A 129.4(2) . . ?
C73A N60A C61A 121.6(2) . . ?
C69A C61A C62A 124.4(2) . . ?
C69A C61A N60A 119.0(2) . . ?
C62A C61A N60A 116.5(2) . . ?
C61A C62A C66A 116.6(3) . . ?
C61A C62A C63A 123.7(2) . . ?
C66A C62A C63A 119.7(3) . . ?
C62A C63A C65A 111.2(2) . . ?
C62A C63A C64A 112.0(2) . . ?
C65A C63A C64A 110.6(3) . . ?
C62A C63A H63A 107.6 . . ?
C65A C63A H63A 107.6 . . ?
C64A C63A H63A 107.6 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C67A C66A C62A 120.4(3) . . ?
C67A C66A H66A 119.8 . . ?
C62A C66A H66A 119.8 . . ?
C68A C67A C66A 121.4(3) . . ?
C68A C67A H67A 119.3 . . ?
C66A C67A H67A 119.3 . . ?
C67A C68A C69A 120.7(3) . . ?
C67A C68A H68A 119.7 . . ?
C69A C68A H68A 119.7 . . ?
C61A C69A C68A 116.4(3) . . ?
C61A C69A C70' 123.8(2) . . ?
C68A C69A C70' 119.8(2) . . ?
C61A C69A C70A 123.8(2) . . ?
C68A C69A C70A 119.8(2) . . ?
C69A C70A C72A 110.0(3) . . ?
C69A C70A C71A 110.4(2) . . ?
C72A C70A C71A 109.7(3) . . ?
C69A C70A H70A 108.9 . . ?
C72A C70A H70A 108.9 . . ?
C71A C70A H70A 108.9 . . ?
C70A C71A H71A 109.5 . . ?
C70A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C70A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C70A C72A H72A 109.5 . . ?
C70A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C70A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C69A C70' C72' 118.1(6) . . ?
C69A C70' C71' 112.4(5) . . ?
C72' C70' C71' 109.7(7) . . ?
C69A C70' H70' 105.1 . . ?
C72' C70' H70' 105.1 . . ?
C71' C70' H70' 105.1 . . ?
C70' C71' H71D 109.5 . . ?
C70' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C70' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C70' C72' H72D 109.5 . . ?
C70' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C70' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C39A C73A N60A 110.5(2) . . ?
C39A C73A H73A 124.7 . . ?
N60A C73A H73A 124.7 . . ?
C39B Co1B C4B 120.02(10) . . ?
C39B Co1B I3B 101.15(7) . . ?
C4B Co1B I3B 115.77(7) . . ?
C39B Co1B I2B 109.76(7) . . ?
C4B Co1B I2B 102.31(7) . . ?
I3B Co1B I2B 107.441(13) . . ?
C38B C4B N5B 102.7(2) . . ?
C38B C4B Co1B 122.79(18) . . ?
N5B C4B Co1B 132.20(17) . . ?
C18B N5B C4B 112.14(19) . . ?
C18B N5B C6B 123.92(19) . . ?
C4B N5B C6B 123.93(19) . . ?
C7B C6B C14B 123.4(2) . . ?
C7B C6B N5B 118.6(2) . . ?
C14B C6B N5B 118.0(2) . . ?
C11B C7B C6B 116.9(2) . . ?
C11B C7B C8B 119.4(2) . . ?
C6B C7B C8B 123.7(2) . . ?
C7B C8B C9B 110.2(2) . . ?
C7B C8B C10B 111.6(2) . . ?
C9B C8B C10B 110.8(2) . . ?
C7B C8B H8BA 108.0 . . ?
C9B C8B H8BA 108.0 . . ?
C10B C8B H8BA 108.0 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10F 109.5 . . ?
C8B C10B H10G 109.5 . . ?
H10F C10B H10G 109.5 . . ?
C8B C10B H10H 109.5 . . ?
H10F C10B H10H 109.5 . . ?
H10G C10B H10H 109.5 . . ?
C12B C11B C7B 121.4(3) . . ?
C12B C11B H11D 119.3 . . ?
C7B C11B H11D 119.3 . . ?
C11B C12B C13B 120.1(3) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C12B C13B C14B 121.5(3) . . ?
C12B C13B H13B 119.2 . . ?
C14B C13B H13B 119.2 . . ?
C13B C14B C6B 116.6(3) . . ?
C13B C14B C15B 119.9(2) . . ?
C6B C14B C15B 123.5(2) . . ?
C14B C15B C17B 112.3(2) . . ?
C14B C15B C16B 112.1(3) . . ?
C17B C15B C16B 109.9(2) . . ?
C14B C15B H15B 107.4 . . ?
C17B C15B H15B 107.4 . . ?
C16B C15B H15B 107.4 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N25B C18B N5B 106.1(2) . . ?
N25B C18B C19B 126.4(2) . . ?
N5B C18B C19B 127.3(2) . . ?
C20B C19B C24B 118.2(2) . . ?
C20B C19B C18B 120.3(2) . . ?
C24B C19B C18B 121.5(2) . . ?
C21B C20B C19B 120.6(3) . . ?
C21B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
C22B C21B C20B 120.4(3) . . ?
C22B C21B H21B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C21B C22B C23B 119.8(3) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C22B C23B C24B 120.5(3) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B C19B 120.5(3) . . ?
C23B C24B H24B 119.7 . . ?
C19B C24B H24B 119.7 . . ?
C18B N25B C38B 108.3(2) . . ?
C18B N25B C26B 128.4(2) . . ?
C38B N25B C26B 123.2(2) . . ?
C27B C26B C34B 123.6(2) . . ?
C27B C26B N25B 119.3(2) . . ?
C34B C26B N25B 117.0(2) . . ?
C26B C27B C31B 116.7(3) . . ?
C26B C27B C28B 122.4(2) . . ?
C31B C27B C28B 120.8(3) . . ?
C27B C28B C29B 112.3(3) . . ?
C27B C28B C30B 111.0(3) . . ?
C29B C28B C30B 109.9(3) . . ?
C27B C28B H28B 107.8 . . ?
C29B C28B H28B 107.8 . . ?
C30B C28B H28B 107.8 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B C27B 121.2(3) . . ?
C32B C31B H31B 119.4 . . ?
C27B C31B H31B 119.4 . . ?
C33B C32B C31B 120.3(3) . . ?
C33B C32B H32B 119.9 . . ?
C31B C32B H32B 119.9 . . ?
C32B C33B C34B 121.6(3) . . ?
C32B C33B H33B 119.2 . . ?
C34B C33B H33B 119.2 . . ?
C33B C34B C26B 116.6(3) . . ?
C33B C34B C35B 119.9(3) . . ?
C26B C34B C35B 123.4(2) . . ?
C34B C35B C37B 112.1(2) . . ?
C34B C35B C36B 109.7(3) . . ?
C37B C35B C36B 110.8(3) . . ?
C34B C35B H35B 108.0 . . ?
C37B C35B H35B 108.0 . . ?
C36B C35B H35B 108.0 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C4B C38B N25B 110.7(2) . . ?
C4B C38B H38B 124.6 . . ?
N25B C38B H38B 124.6 . . ?
C73B C39B N40B 102.6(2) . . ?
C73B C39B Co1B 122.08(19) . . ?
N40B C39B Co1B 135.03(18) . . ?
C53B N40B C39B 112.3(2) . . ?
C53B N40B C41B 125.7(2) . . ?
C39B N40B C41B 122.0(2) . . ?
C49B C41B C42B 123.4(2) . . ?
C49B C41B N40B 119.0(2) . . ?
C42B C41B N40B 117.7(2) . . ?
C46B C42B C41B 117.1(2) . . ?
C46B C42B C43B 120.2(3) . . ?
C41B C42B C43B 122.4(3) . . ?
C46B C42B C43' 121.1(6) . . ?
C41B C42B C43' 118.8(6) . . ?
C45B C43B C44B 108.6(3) . . ?
C45B C43B C42B 113.9(3) . . ?
C44B C43B C42B 110.9(3) . . ?
C45B C43B H43B 107.7 . . ?
C44B C43B H43B 107.7 . . ?
C42B C43B H43B 107.7 . . ?
C43B C44B H44X 109.5 . . ?
C43B C44B H44Y 109.5 . . ?
H44X C44B H44Y 109.5 . . ?
C43B C44B H44Z 109.5 . . ?
H44X C44B H44Z 109.5 . . ?
H44Y C44B H44Z 109.5 . . ?
C43B C45B H45X 109.5 . . ?
C43B C45B H45Y 109.5 . . ?
H45X C45B H45Y 109.5 . . ?
C43B C45B H45Z 109.5 . . ?
H45X C45B H45Z 109.5 . . ?
H45Y C45B H45Z 109.5 . . ?
C45' C43' C44' 111.1(12) . . ?
C45' C43' C42B 103.9(10) . . ?
C44' C43' C42B 116.7(10) . . ?
C45' C43' H43' 108.3 . . ?
C44' C43' H43' 108.3 . . ?
C42B C43' H43' 108.3 . . ?
C43' C44' H44U 109.5 . . ?
C43' C44' H44V 109.5 . . ?
H44U C44' H44V 109.5 . . ?
C43' C44' H44W 109.5 . . ?
H44U C44' H44W 109.5 . . ?
H44V C44' H44W 109.5 . . ?
C43' C45' H45U 109.5 . . ?
C43' C45' H45V 109.5 . . ?
H45U C45' H45V 109.5 . . ?
C43' C45' H45W 109.5 . . ?
H45U C45' H45W 109.5 . . ?
H45V C45' H45W 109.5 . . ?
C47B C46B C42B 121.5(3) . . ?
C47B C46B H46B 119.2 . . ?
C42B C46B H46B 119.2 . . ?
C48B C47B C46B 119.9(3) . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C49B 121.6(3) . . ?
C47B C48B H48B 119.2 . . ?
C49B C48B H48B 119.2 . . ?
C41B C49B C48B 116.4(3) . . ?
C41B C49B C50B 123.2(2) . . ?
C48B C49B C50B 120.3(3) . . ?
C49B C50B C51B 112.7(3) . . ?
C49B C50B C52B 110.7(3) . . ?
C51B C50B C52B 109.0(3) . . ?
C49B C50B H50B 108.1 . . ?
C51B C50B H50B 108.1 . . ?
C52B C50B H50B 108.1 . . ?
C50B C51B H51X 109.5 . . ?
C50B C51B H51Y 109.5 . . ?
H51X C51B H51Y 109.5 . . ?
C50B C51B H51Z 109.5 . . ?
H51X C51B H51Z 109.5 . . ?
H51Y C51B H51Z 109.5 . . ?
C50B C52B H52X 109.5 . . ?
C50B C52B H52Y 109.5 . . ?
H52X C52B H52Y 109.5 . . ?
C50B C52B H52Z 109.5 . . ?
H52X C52B H52Z 109.5 . . ?
H52Y C52B H52Z 109.5 . . ?
N60B C53B N40B 105.6(2) . . ?
N60B C53B C54B 125.9(2) . . ?
N40B C53B C54B 128.5(2) . . ?
C55B C54B C59B 117.6(3) . . ?
C55B C54B C53B 122.0(2) . . ?
C59B C54B C53B 120.3(3) . . ?
C54B C55B C56B 120.8(3) . . ?
C54B C55B H55B 119.6 . . ?
C56B C55B H55B 119.6 . . ?
C57B C56B C55B 120.6(3) . . ?
C57B C56B H56B 119.7 . . ?
C55B C56B H56B 119.7 . . ?
C56B C57B C58B 119.6(3) . . ?
C56B C57B H57B 120.2 . . ?
C58B C57B H57B 120.2 . . ?
C57B C58B C59B 120.7(3) . . ?
C57B C58B H58B 119.7 . . ?
C59B C58B H58B 119.7 . . ?
C58B C59B C54B 120.6(3) . . ?
C58B C59B H59B 119.7 . . ?
C54B C59B H59B 119.7 . . ?
C53B N60B C73B 109.3(2) . . ?
C53B N60B C61B 128.2(2) . . ?
C73B N60B C61B 122.4(2) . . ?
C62B C61B C69B 124.8(2) . . ?
C62B C61B N60B 118.2(2) . . ?
C69B C61B N60B 116.9(2) . . ?
C61B C62B C66B 116.2(3) . . ?
C61B C62B C63B 122.9(2) . . ?
C66B C62B C63B 120.7(3) . . ?
C61B C62B C63' 122.9(2) . . ?
C66B C62B C63' 120.7(3) . . ?
C65B C63B C62B 111.2(3) . . ?
C65B C63B C64B 110.6(3) . . ?
C62B C63B C64B 112.7(3) . . ?
C65B C63B H63B 107.4 . . ?
C62B C63B H63B 107.4 . . ?
C64B C63B H63B 107.4 . . ?
C63B C64B H64X 109.5 . . ?
C63B C64B H64Y 109.5 . . ?
H64X C64B H64Y 109.5 . . ?
C63B C64B H64Z 109.5 . . ?
H64X C64B H64Z 109.5 . . ?
H64Y C64B H64Z 109.5 . . ?
C63B C65B H65X 109.5 . . ?
C63B C65B H65Y 109.5 . . ?
H65X C65B H65Y 109.5 . . ?
C63B C65B H65Z 109.5 . . ?
H65X C65B H65Z 109.5 . . ?
H65Y C65B H65Z 109.5 . . ?
C62B C63' C65' 110.4(10) . . ?
C62B C63' C64' 111.3(10) . . ?
C65' C63' C64' 107.4(13) . . ?
C62B C63' H63' 109.2 . . ?
C65' C63' H63' 109.2 . . ?
C64' C63' H63' 109.2 . . ?
C63' C64' H64U 109.5 . . ?
C63' C64' H64V 109.5 . . ?
H64U C64' H64V 109.5 . . ?
C63' C64' H64W 109.5 . . ?
H64U C64' H64W 109.5 . . ?
H64V C64' H64W 109.5 . . ?
C63' C65' H65U 109.5 . . ?
C63' C65' H65V 109.5 . . ?
H65U C65' H65V 109.5 . . ?
C63' C65' H65W 109.5 . . ?
H65U C65' H65W 109.5 . . ?
H65V C65' H65W 109.5 . . ?
C67B C66B C62B 121.1(3) . . ?
C67B C66B H66B 119.4 . . ?
C62B C66B H66B 119.4 . . ?
C68B C67B C66B 121.0(3) . . ?
C68B C67B H67B 119.5 . . ?
C66B C67B H67B 119.5 . . ?
C67B C68B C69B 120.9(3) . . ?
C67B C68B H68B 119.5 . . ?
C69B C68B H68B 119.5 . . ?
C68B C69B C61B 115.6(3) . . ?
C68B C69B C70B 122.1(3) . . ?
C61B C69B C70B 122.3(2) . . ?
C71B C70B C69B 113.4(3) . . ?
C71B C70B C72B 109.8(3) . . ?
C69B C70B C72B 113.0(3) . . ?
C71B C70B H70B 106.8 . . ?
C69B C70B H70B 106.7 . . ?
C72B C70B H70B 106.8 . . ?
C70B C71B H71X 109.5 . . ?
C70B C71B H71Y 109.5 . . ?
H71X C71B H71Y 109.5 . . ?
C70B C71B H71Z 109.5 . . ?
H71X C71B H71Z 109.5 . . ?
H71Y C71B H71Z 109.5 . . ?
C70B C72B H72X 109.5 . . ?
C70B C72B H72Y 109.5 . . ?
H72X C72B H72Y 109.5 . . ?
C70B C72B H72Z 109.5 . . ?
H72X C72B H72Z 109.5 . . ?
H72Y C72B H72Z 109.5 . . ?
C39B C73B N60B 110.2(2) . . ?
C39B C73B H73B 124.9 . . ?
N60B C73B H73B 124.9 . . ?

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
C78 O74 C75 C76 -30.3(9) . . . . ?
O74 C75 C76 C77 16.1(9) . . . . ?
C75 C76 C77 C78 2.2(8) . . . . ?
C75 O74 C78 C77 30.3(7) . . . . ?
C76 C77 C78 O74 -18.9(7) . . . . ?
C78' O74' C75' C76' 20(2) . . . . ?
O74' C75' C76' C77' -10(2) . . . . ?
C75' C76' C77' C78' -3(2) . . . . ?
C75' O74' C78' C77' -24(3) . . . . ?
C76' C77' C78' O74' 16(3) . . . . ?
C84 O81 C81 C82 22(2) . . . . ?
O81 C81 C82 C83 -19(2) . . . . ?
C81 C82 C83 C84 8(3) . . . . ?
C81 O81 C84 C83 -18(2) . . . . ?
C82 C83 C84 O81 6(3) . . . . ?
C84' O81' C81' C82' 19(3) . . . . ?
O81' C81' C82' C83' -28(3) . . . . ?
C81' C82' C83' C84' 25(4) . . . . ?
C81' O81' C84' C83' -2(4) . . . . ?
C82' C83' C84' O81' -15(4) . . . . ?
C92 C91 C93 C92 2.0(14) 2_756 . . . ?
C91 C92 C93 C91 -2.0(14) 2_756 . . . ?
C92' C91' C93' C92' 1.1(13) 2_756 . . . ?
C91' C92' C93' C91' -1.2(13) 2_756 . . . ?
C38A C4A N5A C18A 1.9(3) . . . . ?
Co1A C4A N5A C18A -159.02(19) . . . . ?
C38A C4A N5A C6A -179.5(2) . . . . ?
Co1A C4A N5A C6A 19.6(4) . . . . ?
C18A N5A C6A C7A 78.6(3) . . . . ?
C4A N5A C6A C7A -99.9(3) . . . . ?
C18A N5A C6A C14A -99.5(3) . . . . ?
C4A N5A C6A C14A 82.0(3) . . . . ?
C14A C6A C7A C11A 5.4(4) . . . . ?
N5A C6A C7A C11A -172.6(2) . . . . ?
C14A C6A C7A C8A -171.7(2) . . . . ?
N5A C6A C7A C8A 10.3(4) . . . . ?
C11A C7A C8A C10A -55.8(3) . . . . ?
C6A C7A C8A C10A 121.3(3) . . . . ?
C11A C7A C8A C9A 67.8(3) . . . . ?
C6A C7A C8A C9A -115.1(3) . . . . ?
C6A C7A C11A C12A -0.9(4) . . . . ?
C8A C7A C11A C12A 176.4(3) . . . . ?
C7A C11A C12A C13A -2.9(5) . . . . ?
C11A C12A C13A C14A 2.5(5) . . . . ?
C12A C13A C14A C6A 1.7(5) . . . . ?
C12A C13A C14A C15A -176.1(3) . . . . ?
C7A C6A C14A C13A -5.8(4) . . . . ?
N5A C6A C14A C13A 172.2(2) . . . . ?
C7A C6A C14A C15A 172.0(3) . . . . ?
N5A C6A C14A C15A -10.0(4) . . . . ?
C13A C14A C15A C17A -83.5(4) . . . . ?
C6A C14A C15A C17A 98.8(3) . . . . ?
C13A C14A C15A C16A 40.8(4) . . . . ?
C6A C14A C15A C16A -136.9(3) . . . . ?
C4A N5A C18A N25A -1.6(3) . . . . ?
C6A N5A C18A N25A 179.8(2) . . . . ?
C4A N5A C18A C19A 177.2(2) . . . . ?
C6A N5A C18A C19A -1.5(4) . . . . ?
N25A C18A C19A C24A 40.0(4) . . . . ?
N5A C18A C19A C24A -138.5(3) . . . . ?
N25A C18A C19A C20A -138.1(3) . . . . ?
N5A C18A C19A C20A 43.4(4) . . . . ?
C24A C19A C20A C21A -1.1(4) . . . . ?
C18A C19A C20A C21A 177.0(3) . . . . ?
C19A C20A C21A C22A 0.2(5) . . . . ?
C20A C21A C22A C23A 0.7(5) . . . . ?
C21A C22A C23A C24A -0.7(5) . . . . ?
C22A C23A C24A C19A -0.2(5) . . . . ?
C20A C19A C24A C23A 1.1(4) . . . . ?
C18A C19A C24A C23A -177.1(3) . . . . ?
N5A C18A N25A C38A 0.5(3) . . . . ?
C19A C18A N25A C38A -178.3(2) . . . . ?
N5A C18A N25A C26A -179.7(2) . . . . ?
C19A C18A N25A C26A 1.5(4) . . . . ?
C18A N25A C26A C27A -107.6(3) . . . . ?
C38A N25A C26A C27A 72.2(3) . . . . ?
C18A N25A C26A C34A 73.8(3) . . . . ?
C38A N25A C26A C34A -106.4(3) . . . . ?
C34A C26A C27A C31A 0.7(4) . . . . ?
N25A C26A C27A C31A -177.9(2) . . . . ?
C34A C26A C27A C28A -178.2(2) . . . . ?
N25A C26A C27A C28A 3.3(3) . . . . ?
C26A C27A C28A C29A -113.0(3) . . . . ?
C31A C27A C28A C29A 68.2(3) . . . . ?
C26A C27A C28A C30A 123.4(3) . . . . ?
C31A C27A C28A C30A -55.4(3) . . . . ?
C26A C27A C31A C32A 0.1(4) . . . . ?
C28A C27A C31A C32A 179.0(2) . . . . ?
C27A C31A C32A C33A -1.2(4) . . . . ?
C31A C32A C33A C34A 1.5(4) . . . . ?
C32A C33A C34A C26A -0.7(4) . . . . ?
C32A C33A C34A C35A 179.9(2) . . . . ?
C27A C26A C34A C33A -0.4(4) . . . . ?
N25A C26A C34A C33A 178.1(2) . . . . ?
C27A C26A C34A C35A 179.0(2) . . . . ?
N25A C26A C34A C35A -2.5(4) . . . . ?
C33A C34A C35A C37A -65.2(3) . . . . ?
C26A C34A C35A C37A 115.4(3) . . . . ?
C33A C34A C35A C36A 58.5(3) . . . . ?
C26A C34A C35A C36A -120.8(3) . . . . ?
N5A C4A C38A N25A -1.5(3) . . . . ?
Co1A C4A C38A N25A 161.27(17) . . . . ?
C18A N25A C38A C4A 0.7(3) . . . . ?
C26A N25A C38A C4A -179.1(2) . . . . ?
C73A C39A N40A C53A 1.2(3) . . . . ?
Co1A C39A N40A C53A -164.0(2) . . . . ?
C73A C39A N40A C41A 174.9(2) . . . . ?
Co1A C39A N40A C41A 9.7(4) . . . . ?
C53A N40A C41A C49A 65.4(3) . . . . ?
C39A N40A C41A C49A -107.5(3) . . . . ?
C53A N40A C41A C42A -116.0(3) . . . . ?
C39A N40A C41A C42A 71.1(3) . . . . ?
C49A C41A C42A C46A -1.9(4) . . . . ?
N40A C41A C42A C46A 179.5(2) . . . . ?
C49A C41A C42A C43A 175.4(2) . . . . ?
N40A C41A C42A C43A -3.2(4) . . . . ?
C46A C42A C43A C44A -109.7(3) . . . . ?
C41A C42A C43A C44A 73.1(3) . . . . ?
C46A C42A C43A C45A 15.3(4) . . . . ?
C41A C42A C43A C45A -161.9(2) . . . . ?
C41A C42A C46A C47A 2.0(4) . . . . ?
C43A C42A C46A C47A -175.3(3) . . . . ?
C42A C46A C47A C48A -0.7(4) . . . . ?
C46A C47A C48A C49A -1.0(4) . . . . ?
C47A C48A C49A C41A 1.2(4) . . . . ?
C47A C48A C49A C50A -178.6(2) . . . . ?
C42A C41A C49A C48A 0.3(4) . . . . ?
N40A C41A C49A C48A 178.9(2) . . . . ?
C42A C41A C49A C50A -179.8(2) . . . . ?
N40A C41A C49A C50A -1.3(4) . . . . ?
C48A C49A C50A C51A -63.2(3) . . . . ?
C41A C49A C50A C51A 117.0(3) . . . . ?
C48A C49A C50A C52A 59.5(3) . . . . ?
C41A C49A C50A C52A -120.3(3) . . . . ?
C39A N40A C53A N60A 0.1(3) . . . . ?
C41A N40A C53A N60A -173.5(2) . . . . ?
C39A N40A C53A C54A -176.9(2) . . . . ?
C41A N40A C53A C54A 9.5(4) . . . . ?
N60A C53A C54A C59A -136.4(3) . . . . ?
N40A C53A C54A C59A 40.0(4) . . . . ?
N60A C53A C54A C55A 42.3(4) . . . . ?
N40A C53A C54A C55A -141.2(3) . . . . ?
C59A C54A C55A C56A 0.2(4) . . . . ?
C53A C54A C55A C56A -178.5(2) . . . . ?
C54A C55A C56A C57A 0.9(4) . . . . ?
C55A C56A C57A C58A -1.2(4) . . . . ?
C56A C57A C58A C59A 0.3(5) . . . . ?
C57A C58A C59A C54A 0.8(4) . . . . ?
C55A C54A C59A C58A -1.1(4) . . . . ?
C53A C54A C59A C58A 177.6(2) . . . . ?
N40A C53A N60A C73A -1.4(3) . . . . ?
C54A C53A N60A C73A 175.7(2) . . . . ?
N40A C53A N60A C61A 173.4(2) . . . . ?
C54A C53A N60A C61A -9.5(4) . . . . ?
C53A N60A C61A C69A 81.1(3) . . . . ?
C73A N60A C61A C69A -104.7(3) . . . . ?
C53A N60A C61A C62A -103.2(3) . . . . ?
C73A N60A C61A C62A 71.0(3) . . . . ?
C69A C61A C62A C66A 3.0(4) . . . . ?
N60A C61A C62A C66A -172.4(2) . . . . ?
C69A C61A C62A C63A -176.5(2) . . . . ?
N60A C61A C62A C63A 8.1(4) . . . . ?
C61A C62A C63A C65A 119.6(3) . . . . ?
C66A C62A C63A C65A -59.8(3) . . . . ?
C61A C62A C63A C64A -116.1(3) . . . . ?
C66A C62A C63A C64A 64.4(3) . . . . ?
C61A C62A C66A C67A -0.3(4) . . . . ?
C63A C62A C66A C67A 179.2(3) . . . . ?
C62A C66A C67A C68A -2.1(4) . . . . ?
C66A C67A C68A C69A 2.0(4) . . . . ?
C62A C61A C69A C68A -3.1(4) . . . . ?
N60A C61A C69A C68A 172.2(2) . . . . ?
C62A C61A C69A C70' 178.2(2) . . . . ?
N60A C61A C69A C70' -6.5(4) . . . . ?
C62A C61A C69A C70A 178.2(2) . . . . ?
N60A C61A C69A C70A -6.5(4) . . . . ?
C67A C68A C69A C61A 0.6(4) . . . . ?
C67A C68A C69A C70' 179.4(2) . . . . ?
C67A C68A C69A C70A 179.4(2) . . . . ?
C61A C69A C70A C72A -116.0(3) . . . . ?
C68A C69A C70A C72A 65.3(4) . . . . ?
C61A C69A C70A C71A 122.8(3) . . . . ?
C68A C69A C70A C71A -55.9(4) . . . . ?
C61A C69A C70' C72' -151.1(8) . . . . ?
C68A C69A C70' C72' 30.2(8) . . . . ?
C61A C69A C70' C71' 79.6(7) . . . . ?
C68A C69A C70' C71' -99.1(7) . . . . ?
N40A C39A C73A N60A -2.0(3) . . . . ?
Co1A C39A C73A N60A 165.86(17) . . . . ?
C53A N60A C73A C39A 2.2(3) . . . . ?
C61A N60A C73A C39A -173.0(2) . . . . ?
C38B C4B N5B C18B -1.5(3) . . . . ?
Co1B C4B N5B C18B 160.89(19) . . . . ?
C38B C4B N5B C6B 179.7(2) . . . . ?
Co1B C4B N5B C6B -17.9(4) . . . . ?
C18B N5B C6B C7B -76.9(3) . . . . ?
C4B N5B C6B C7B 101.8(3) . . . . ?
C18B N5B C6B C14B 102.0(3) . . . . ?
C4B N5B C6B C14B -79.3(3) . . . . ?
C14B C6B C7B C11B -1.0(4) . . . . ?
N5B C6B C7B C11B 177.8(2) . . . . ?
C14B C6B C7B C8B 177.3(2) . . . . ?
N5B C6B C7B C8B -3.9(3) . . . . ?
C11B C7B C8B C9B 59.4(3) . . . . ?
C6B C7B C8B C9B -118.9(3) . . . . ?
C11B C7B C8B C10B -64.2(3) . . . . ?
C6B C7B C8B C10B 117.5(3) . . . . ?
C6B C7B C11B C12B 0.9(4) . . . . ?
C8B C7B C11B C12B -177.5(2) . . . . ?
C7B C11B C12B C13B -0.6(4) . . . . ?
C11B C12B C13B C14B 0.4(4) . . . . ?
C12B C13B C14B C6B -0.6(4) . . . . ?
C12B C13B C14B C15B 179.1(3) . . . . ?
C7B C6B C14B C13B 0.9(4) . . . . ?
N5B C6B C14B C13B -178.0(2) . . . . ?
C7B C6B C14B C15B -178.8(2) . . . . ?
N5B C6B C14B C15B 2.3(4) . . . . ?
C13B C14B C15B C17B -54.2(3) . . . . ?
C6B C14B C15B C17B 125.5(3) . . . . ?
C13B C14B C15B C16B 70.1(3) . . . . ?
C6B C14B C15B C16B -110.2(3) . . . . ?
C4B N5B C18B N25B 1.6(3) . . . . ?
C6B N5B C18B N25B -179.6(2) . . . . ?
C4B N5B C18B C19B -174.1(2) . . . . ?
C6B N5B C18B C19B 4.8(4) . . . . ?
N25B C18B C19B C20B -37.2(4) . . . . ?
N5B C18B C19B C20B 137.6(3) . . . . ?
N25B C18B C19B C24B 145.1(3) . . . . ?
N5B C18B C19B C24B -40.1(4) . . . . ?
C24B C19B C20B C21B -0.4(4) . . . . ?
C18B C19B C20B C21B -178.2(2) . . . . ?
C19B C20B C21B C22B 0.7(4) . . . . ?
C20B C21B C22B C23B -0.9(5) . . . . ?
C21B C22B C23B C24B 0.9(5) . . . . ?
C22B C23B C24B C19B -0.6(4) . . . . ?
C20B C19B C24B C23B 0.4(4) . . . . ?
C18B C19B C24B C23B 178.1(3) . . . . ?
N5B C18B N25B C38B -1.0(3) . . . . ?
C19B C18B N25B C38B 174.7(2) . . . . ?
N5B C18B N25B C26B -177.5(2) . . . . ?
C19B C18B N25B C26B -1.8(4) . . . . ?
C18B N25B C26B C27B -80.1(3) . . . . ?
C38B N25B C26B C27B 103.8(3) . . . . ?
C18B N25B C26B C34B 103.0(3) . . . . ?
C38B N25B C26B C34B -73.0(3) . . . . ?
C34B C26B C27B C31B -2.8(4) . . . . ?
N25B C26B C27B C31B -179.5(3) . . . . ?
C34B C26B C27B C28B 174.8(3) . . . . ?
N25B C26B C27B C28B -1.8(4) . . . . ?
C26B C27B C28B C29B 103.2(3) . . . . ?
C31B C27B C28B C29B -79.3(4) . . . . ?
C26B C27B C28B C30B -133.4(3) . . . . ?
C31B C27B C28B C30B 44.2(4) . . . . ?
C26B C27B C31B C32B 1.9(5) . . . . ?
C28B C27B C31B C32B -175.8(3) . . . . ?
C27B C31B C32B C33B 0.1(5) . . . . ?
C31B C32B C33B C34B -1.3(5) . . . . ?
C32B C33B C34B C26B 0.5(5) . . . . ?
C32B C33B C34B C35B 177.8(3) . . . . ?
C27B C26B C34B C33B 1.7(4) . . . . ?
N25B C26B C34B C33B 178.4(2) . . . . ?
C27B C26B C34B C35B -175.5(3) . . . . ?
N25B C26B C34B C35B 1.2(4) . . . . ?
C33B C34B C35B C37B 59.4(4) . . . . ?
C26B C34B C35B C37B -123.5(3) . . . . ?
C33B C34B C35B C36B -64.1(4) . . . . ?
C26B C34B C35B C36B 113.0(3) . . . . ?
N5B C4B C38B N25B 0.8(3) . . . . ?
Co1B C4B C38B N25B -163.70(17) . . . . ?
C18B N25B C38B C4B 0.1(3) . . . . ?
C26B N25B C38B C4B 176.8(2) . . . . ?
C73B C39B N40B C53B -0.7(3) . . . . ?
Co1B C39B N40B C53B 172.9(2) . . . . ?
C73B C39B N40B C41B 178.5(2) . . . . ?
Co1B C39B N40B C41B -7.9(4) . . . . ?
C53B N40B C41B C49B -83.4(3) . . . . ?
C39B N40B C41B C49B 97.5(3) . . . . ?
C53B N40B C41B C42B 96.7(3) . . . . ?
C39B N40B C41B C42B -82.3(3) . . . . ?
C49B C41B C42B C46B 0.8(4) . . . . ?
N40B C41B C42B C46B -179.4(2) . . . . ?
C49B C41B C42B C43B -173.3(3) . . . . ?
N40B C41B C42B C43B 6.5(4) . . . . ?
C49B C41B C42B C43' 161.7(6) . . . . ?
N40B C41B C42B C43' -18.5(6) . . . . ?
C46B C42B C43B C45B -25.2(5) . . . . ?
C41B C42B C43B C45B 148.7(3) . . . . ?
C46B C42B C43B C44B 97.6(4) . . . . ?
C41B C42B C43B C44B -88.4(4) . . . . ?
C46B C42B C43' C45' -86.7(12) . . . . ?
C41B C42B C43' C45' 113.2(11) . . . . ?
C46B C42B C43' C44' 35.8(15) . . . . ?
C41B C42B C43' C44' -124.2(12) . . . . ?
C41B C42B C46B C47B -0.7(4) . . . . ?
C43B C42B C46B C47B 173.5(3) . . . . ?
C43' C42B C46B C47B -161.2(6) . . . . ?
C42B C46B C47B C48B 0.2(5) . . . . ?
C46B C47B C48B C49B 0.4(5) . . . . ?
C42B C41B C49B C48B -0.3(4) . . . . ?
N40B C41B C49B C48B 179.9(3) . . . . ?
C42B C41B C49B C50B -178.4(3) . . . . ?
N40B C41B C49B C50B 1.8(4) . . . . ?
C47B C48B C49B C41B -0.3(5) . . . . ?
C47B C48B C49B C50B 177.9(3) . . . . ?
C41B C49B C50B C51B -136.7(3) . . . . ?
C48B C49B C50B C51B 45.2(4) . . . . ?
C41B C49B C50B C52B 101.0(3) . . . . ?
C48B C49B C50B C52B -77.1(4) . . . . ?
C39B N40B C53B N60B 0.1(3) . . . . ?
C41B N40B C53B N60B -179.1(2) . . . . ?
C39B N40B C53B C54B 179.9(2) . . . . ?
C41B N40B C53B C54B 0.8(4) . . . . ?
N60B C53B C54B C55B 150.9(3) . . . . ?
N40B C53B C54B C55B -28.9(4) . . . . ?
N60B C53B C54B C59B -30.7(4) . . . . ?
N40B C53B C54B C59B 149.5(3) . . . . ?
C59B C54B C55B C56B 0.2(5) . . . . ?
C53B C54B C55B C56B 178.7(3) . . . . ?
C54B C55B C56B C57B -0.5(6) . . . . ?
C55B C56B C57B C58B 1.2(7) . . . . ?
C56B C57B C58B C59B -1.5(7) . . . . ?
C57B C58B C59B C54B 1.2(6) . . . . ?
C55B C54B C59B C58B -0.5(5) . . . . ?
C53B C54B C59B C58B -179.0(3) . . . . ?
N40B C53B N60B C73B 0.6(3) . . . . ?
C54B C53B N60B C73B -179.3(2) . . . . ?
N40B C53B N60B C61B 177.1(2) . . . . ?
C54B C53B N60B C61B -2.8(4) . . . . ?
C53B N60B C61B C62B -78.5(3) . . . . ?
C73B N60B C61B C62B 97.6(3) . . . . ?
C53B N60B C61B C69B 104.1(3) . . . . ?
C73B N60B C61B C69B -79.8(3) . . . . ?
C69B C61B C62B C66B -5.7(4) . . . . ?
N60B C61B C62B C66B 177.1(2) . . . . ?
C69B C61B C62B C63B 170.2(3) . . . . ?
N60B C61B C62B C63B -7.1(4) . . . . ?
C69B C61B C62B C63' 170.2(3) . . . . ?
N60B C61B C62B C63' -7.1(4) . . . . ?
C61B C62B C63B C65B -115.3(4) . . . . ?
C66B C62B C63B C65B 60.4(4) . . . . ?
C61B C62B C63B C64B 119.9(3) . . . . ?
C66B C62B C63B C64B -64.4(4) . . . . ?
C61B C62B C63' C65' -85.4(14) . . . . ?
C66B C62B C63' C65' 90.2(14) . . . . ?
C61B C62B C63' C64' 155.4(15) . . . . ?
C66B C62B C63' C64' -29.0(15) . . . . ?
C61B C62B C66B C67B 2.0(4) . . . . ?
C63B C62B C66B C67B -173.9(3) . . . . ?
C63' C62B C66B C67B -173.9(3) . . . . ?
C62B C66B C67B C68B 1.9(5) . . . . ?
C66B C67B C68B C69B -2.4(5) . . . . ?
C67B C68B C69B C61B -1.0(4) . . . . ?
C67B C68B C69B C70B 178.1(3) . . . . ?
C62B C61B C69B C68B 5.2(4) . . . . ?
N60B C61B C69B C68B -177.6(2) . . . . ?
C62B C61B C69B C70B -173.9(3) . . . . ?
N60B C61B C69B C70B 3.4(4) . . . . ?
C68B C69B C70B C71B 96.6(3) . . . . ?
C61B C69B C70B C71B -84.4(3) . . . . ?
C68B C69B C70B C72B -29.1(4) . . . . ?
C61B C69B C70B C72B 149.9(3) . . . . ?
N40B C39B C73B N60B 1.0(3) . . . . ?
Co1B C39B C73B N60B -173.61(17) . . . . ?
C53B N60B C73B C39B -1.1(3) . . . . ?
C61B N60B C73B C39B -177.8(2) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.083

