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

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1061567'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H66 B N2 O3 P2 Ru'
_chemical_formula_weight         1072.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4687(13)
_cell_length_b                   15.7310(16)
_cell_length_c                   17.5343(19)
_cell_angle_alpha                67.020(4)
_cell_angle_beta                 80.866(5)
_cell_angle_gamma                70.636(4)
_cell_volume                     2985.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48173
_cell_measurement_theta_min      1.912
_cell_measurement_theta_max      27.548

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with graphite monochromator'
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi scan and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48173
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13690
_reflns_number_gt                8475
_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       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_cell_refinement       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_reduction        
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 version 2.02 and POV-Ray version 3.62'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'

_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)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13690
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_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
Ru1 Ru 1.03576(2) 1.20344(2) 0.30657(2) 0.02148(8) Uani 1 1 d . . . . .
P1 P 0.94714(6) 1.14969(5) 0.23298(4) 0.02137(18) Uani 1 1 d . . . . .
P2 P 1.10824(7) 1.27102(6) 0.37716(5) 0.02446(18) Uani 1 1 d . . . . .
O1 O 0.91526(19) 1.10815(17) 0.46304(13) 0.0415(6) Uani 1 1 d . . . . .
O2 O 1.49223(18) 1.22358(15) -0.01989(13) 0.0357(5) Uani 1 1 d . . . . .
O3 O 1.56668(17) 1.06611(15) 0.06492(12) 0.0338(5) Uani 1 1 d . . . . .
N1 N 1.1068(2) 1.28434(17) 0.19019(14) 0.0241(6) Uani 1 1 d . . . . .
N2 N 1.20535(19) 1.09183(17) 0.30348(14) 0.0227(5) Uani 1 1 d . . . . .
B1 B 1.4810(3) 1.1507(3) 0.0553(2) 0.0283(8) Uani 1 1 d . . . . .
C1 C 1.0734(3) 1.3717(2) 0.13164(18) 0.0296(7) Uani 1 1 d . . . . .
H1A H 1.0016 1.4150 0.1382 0.035 Uiso 1 1 calc R U . . .
C2 C 1.1414(3) 1.4014(2) 0.06065(19) 0.0335(8) Uani 1 1 d . . . . .
H2A H 1.1149 1.4649 0.0209 0.040 Uiso 1 1 calc R U . . .
C3 C 1.2456(3) 1.3414(2) 0.04634(19) 0.0329(8) Uani 1 1 d . . . . .
H3A H 1.2897 1.3627 -0.0028 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2851(3) 1.2480(2) 0.10610(18) 0.0268(7) Uani 1 1 d . . . . .
C5 C 1.3833(2) 1.1636(2) 0.11705(18) 0.0268(7) Uani 1 1 d . . . . .
C6 C 1.3634(2) 1.0934(2) 0.19606(18) 0.0238(7) Uani 1 1 d . . . . .
C7 C 1.4217(2) 0.9979(2) 0.24587(18) 0.0274(7) Uani 1 1 d . . . . .
H7A H 1.4937 0.9642 0.2286 0.033 Uiso 1 1 calc R U . . .
C8 C 1.3703(3) 0.9555(2) 0.32016(19) 0.0307(7) Uani 1 1 d . . . . .
H8A H 1.4089 0.8916 0.3544 0.037 Uiso 1 1 calc R U . . .
C9 C 1.2641(3) 1.0019(2) 0.34775(18) 0.0274(7) Uani 1 1 d . . . . .
H9A H 1.2329 0.9684 0.3995 0.033 Uiso 1 1 calc R U . . .
C10 C 1.2572(2) 1.1334(2) 0.23063(17) 0.0210(6) Uani 1 1 d . . . . .
C11 C 1.2094(2) 1.2269(2) 0.17618(18) 0.0241(7) Uani 1 1 d . . . . .
C12 C 0.9654(3) 1.1416(2) 0.40297(18) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.9499(2) 1.2130(2) 0.12111(17) 0.0238(7) Uani 1 1 d . . . . .
C14 C 0.8559(3) 1.2879(2) 0.08195(19) 0.0316(8) Uani 1 1 d . . . . .
H14A H 0.7871 1.3021 0.1131 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8617(3) 1.3420(2) -0.0023(2) 0.0406(9) Uani 1 1 d . . . . .
H15A H 0.7971 1.3928 -0.0285 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9611(3) 1.3219(3) -0.0473(2) 0.0444(9) Uani 1 1 d . . . . .
H16A H 0.9649 1.3588 -0.1049 0.053 Uiso 1 1 calc R U . . .
C17 C 1.0558(3) 1.2485(2) -0.00983(19) 0.0391(9) Uani 1 1 d . . . . .
H17A H 1.1242 1.2349 -0.0415 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0505(3) 1.1944(2) 0.07441(18) 0.0279(7) Uani 1 1 d . . . . .
H18A H 1.1158 1.1445 0.1003 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7951(2) 1.1621(2) 0.25523(17) 0.0259(7) Uani 1 1 d . . . . .
C20 C 0.7455(3) 1.1120(3) 0.2292(2) 0.0369(8) Uani 1 1 d . . . . .
H20A H 0.7919 1.0678 0.2041 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6285(3) 1.1250(3) 0.2390(2) 0.0455(10) Uani 1 1 d . . . . .
H21A H 0.5954 1.0908 0.2201 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5626(3) 1.1872(3) 0.2760(2) 0.0509(11) Uani 1 1 d . . . . .
H22A H 0.4829 1.1966 0.2826 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6101(3) 1.2367(3) 0.3041(2) 0.0531(11) Uani 1 1 d . . . . .
H23A H 0.5634 1.2795 0.3304 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7269(3) 1.2240(2) 0.2937(2) 0.0378(8) Uani 1 1 d . . . . .
H24A H 0.7596 1.2581 0.3131 0.045 Uiso 1 1 calc R U . . .
C25 C 1.0055(2) 1.0217(2) 0.24593(17) 0.0245(7) Uani 1 1 d . . . . .
C26 C 1.0347(3) 0.9546(2) 0.32564(19) 0.0288(7) Uani 1 1 d . . . . .
H26A H 1.0263 0.9767 0.3702 0.035 Uiso 1 1 calc R U . . .
C27 C 1.0755(3) 0.8571(2) 0.3405(2) 0.0411(9) Uani 1 1 d . . . . .
H27A H 1.0941 0.8125 0.3952 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0895(3) 0.8239(3) 0.2763(2) 0.0461(10) Uani 1 1 d . . . . .
H28A H 1.1192 0.7567 0.2863 0.055 Uiso 1 1 calc R U . . .
C29 C 1.0596(3) 0.8895(3) 0.1971(2) 0.0441(9) Uani 1 1 d . . . . .
H29A H 1.0679 0.8671 0.1528 0.053 Uiso 1 1 calc R U . . .
C30 C 1.0182(3) 0.9869(2) 0.18229(19) 0.0321(8) Uani 1 1 d . . . . .
H30A H 0.9980 1.0311 0.1278 0.038 Uiso 1 1 calc R U . . .
C31 C 1.2260(3) 1.1866(2) 0.44509(18) 0.0274(7) Uani 1 1 d . . . . .
C32 C 1.3229(3) 1.2086(3) 0.4499(2) 0.0436(9) Uani 1 1 d . . . . .
H32A H 1.3317 1.2700 0.4153 0.052 Uiso 1 1 calc R U . . .
C33 C 1.4074(3) 1.1422(3) 0.5045(2) 0.0536(11) Uani 1 1 d . . . . .
H33A H 1.4733 1.1584 0.5072 0.064 Uiso 1 1 calc R U . . .
C34 C 1.3959(3) 1.0538(3) 0.5546(2) 0.0494(10) Uani 1 1 d . . . . .
H34A H 1.4537 1.0082 0.5919 0.059 Uiso 1 1 calc R U . . .
C35 C 1.3002(3) 1.0313(2) 0.5505(2) 0.0426(9) Uani 1 1 d . . . . .
H35A H 1.2918 0.9700 0.5854 0.051 Uiso 1 1 calc R U . . .
C36 C 1.2159(3) 1.0966(2) 0.49633(18) 0.0349(8) Uani 1 1 d . . . . .
H36A H 1.1503 1.0797 0.4942 0.042 Uiso 1 1 calc R U . . .
C37 C 1.0108(3) 1.3239(2) 0.44742(18) 0.0299(7) Uani 1 1 d . . . . .
C38 C 0.8963(3) 1.3590(3) 0.4353(2) 0.0470(10) Uani 1 1 d . . . . .
H38A H 0.8663 1.3508 0.3930 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8228(4) 1.4072(3) 0.4850(3) 0.0679(13) Uani 1 1 d . . . . .
H39A H 0.7434 1.4320 0.4763 0.081 Uiso 1 1 calc R U . . .
C40 C 0.8676(4) 1.4180(3) 0.5468(2) 0.0580(12) Uani 1 1 d . . . . .
H40A H 0.8185 1.4511 0.5802 0.070 Uiso 1 1 calc R U . . .
C41 C 0.9799(4) 1.3822(3) 0.5600(2) 0.0506(10) Uani 1 1 d . . . . .
H41A H 1.0094 1.3897 0.6030 0.061 Uiso 1 1 calc R U . . .
C42 C 1.0530(3) 1.3344(2) 0.5111(2) 0.0403(9) Uani 1 1 d . . . . .
H42A H 1.1321 1.3087 0.5212 0.048 Uiso 1 1 calc R U . . .
C43 C 1.1635(3) 1.3713(2) 0.31140(17) 0.0276(7) Uani 1 1 d . . . . .
C44 C 1.1099(3) 1.4660(2) 0.30640(19) 0.0392(9) Uani 1 1 d . . . . .
H44A H 1.0419 1.4810 0.3381 0.047 Uiso 1 1 calc R U . . .
C45 C 1.1565(4) 1.5389(3) 0.2547(2) 0.0510(10) Uani 1 1 d . . . . .
H45A H 1.1207 1.6035 0.2520 0.061 Uiso 1 1 calc R U . . .
C46 C 1.2528(4) 1.5188(3) 0.2079(2) 0.0541(11) Uani 1 1 d . . . . .
H46A H 1.2838 1.5693 0.1731 0.065 Uiso 1 1 calc R U . . .
C47 C 1.3058(3) 1.4254(3) 0.2107(2) 0.0455(10) Uani 1 1 d . . . . .
H47A H 1.3725 1.4116 0.1775 0.055 Uiso 1 1 calc R U . . .
C48 C 1.2612(3) 1.3529(2) 0.26204(19) 0.0328(8) Uani 1 1 d . . . . .
H48A H 1.2977 1.2887 0.2640 0.039 Uiso 1 1 calc R U . . .
C49 C 1.5180(3) 1.1598(3) -0.1268(2) 0.0524(10) Uani 1 1 d . . . . .
H49A H 1.4755 1.2214 -0.1670 0.079 Uiso 1 1 calc R U . . .
H49B H 1.4653 1.1238 -0.0938 0.079 Uiso 1 1 calc R U . . .
H49C H 1.5737 1.1218 -0.1564 0.079 Uiso 1 1 calc R U . . .
C50 C 1.6435(3) 1.2503(3) -0.1208(2) 0.0541(11) Uani 1 1 d . . . . .
H50A H 1.6833 1.2632 -0.0845 0.081 Uiso 1 1 calc R U . . .
H50B H 1.5895 1.3108 -0.1537 0.081 Uiso 1 1 calc R U . . .
H50C H 1.6988 1.2233 -0.1579 0.081 Uiso 1 1 calc R U . . .
C51 C 1.5804(3) 1.1795(2) -0.0692(2) 0.0358(8) Uani 1 1 d . . . . .
C52 C 1.6946(3) 0.9995(3) -0.0299(2) 0.0503(10) Uani 1 1 d . . . . .
H52A H 1.7371 0.9438 0.0153 0.075 Uiso 1 1 calc R U . . .
H52B H 1.7450 1.0140 -0.0790 0.075 Uiso 1 1 calc R U . . .
H52C H 1.6309 0.9846 -0.0429 0.075 Uiso 1 1 calc R U . . .
C53 C 1.7447(3) 1.1007(3) 0.0297(2) 0.0528(10) Uani 1 1 d . . . . .
H53A H 1.7861 1.0394 0.0708 0.079 Uiso 1 1 calc R U . . .
H53B H 1.7120 1.1490 0.0558 0.079 Uiso 1 1 calc R U . . .
H53C H 1.7971 1.1233 -0.0160 0.079 Uiso 1 1 calc R U . . .
C54 C 1.6496(3) 1.0857(2) -0.0038(2) 0.0356(8) Uani 1 1 d . . . . .
C55 C 0.5311(3) 1.4009(3) 1.0336(3) 0.0503(10) Uani 1 1 d . . . . .
H55A H 0.5530 1.3323 1.0571 0.060 Uiso 1 1 calc R U . . .
C56 C 0.4795(3) 1.4477(3) 0.9602(3) 0.0469(10) Uani 1 1 d . . . . .
H56A H 0.4647 1.4119 0.9323 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4480(3) 1.5474(3) 0.9255(2) 0.0497(10) Uani 1 1 d . . . . .
H57A H 0.4121 1.5802 0.8736 0.060 Uiso 1 1 calc R U . . .
C58 C 0.7378(5) 1.4963(4) 0.2032(4) 0.1055(19) Uani 1 1 d . . . . .
H58A H 0.7693 1.4705 0.1591 0.158 Uiso 1 1 calc R U . . .
H58B H 0.6549 1.5222 0.1996 0.158 Uiso 1 1 calc R U . . .
H58C H 0.7575 1.4446 0.2572 0.158 Uiso 1 1 calc R U . . .
C59 C 0.7860(6) 1.5750(5) 0.1935(4) 0.122(2) Uani 1 1 d . . . . .
H59A H 0.8698 1.5478 0.1956 0.146 Uiso 1 1 calc R U . . .
H59B H 0.7680 1.6251 0.1377 0.146 Uiso 1 1 calc R U . . .
C60 C 0.7478(5) 1.6218(4) 0.2538(3) 0.0906(16) Uani 1 1 d . . . . .
H60A H 0.7748 1.5730 0.3085 0.109 Uiso 1 1 calc R U . . .
H60B H 0.6636 1.6406 0.2571 0.109 Uiso 1 1 calc R U . . .
C61 C 0.7818(5) 1.7076(4) 0.2409(3) 0.0874(16) Uani 1 1 d . . . . .
H61A H 0.7599 1.7546 0.1845 0.105 Uiso 1 1 calc R U . . .
H61B H 0.8658 1.6878 0.2419 0.105 Uiso 1 1 calc R U . . .
C62 C 0.7354(5) 1.7589(4) 0.2997(3) 0.0985(18) Uani 1 1 d . . . . .
H62A H 0.6514 1.7747 0.3026 0.118 Uiso 1 1 calc R U . . .
H62B H 0.7634 1.7148 0.3556 0.118 Uiso 1 1 calc R U . . .
C63 C 0.7658(5) 1.8482(4) 0.2777(4) 0.110(2) Uani 1 1 d . . . . .
H63A H 0.7335 1.8774 0.3196 0.165 Uiso 1 1 calc R U . . .
H63B H 0.7356 1.8937 0.2235 0.165 Uiso 1 1 calc R U . . .
H63C H 0.8488 1.8334 0.2751 0.165 Uiso 1 1 calc R U . . .
H1 H 0.929(2) 1.297(2) 0.2889(17) 0.035(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H1 1.58(3) . ?
Ru1 C12 1.840(3) . ?
Ru1 N1 2.171(2) . ?
Ru1 N2 2.266(2) . ?
Ru1 P2 2.3449(9) . ?
Ru1 P1 2.3506(8) . ?
P1 C13 1.821(3) . ?
P1 C25 1.833(3) . ?
P1 C19 1.834(3) . ?
P2 C43 1.828(3) . ?
P2 C37 1.828(3) . ?
P2 C31 1.835(3) . ?
O1 C12 1.163(3) . ?
O2 B1 1.392(4) . ?
O2 C51 1.448(4) . ?
O3 B1 1.371(4) . ?
O3 C54 1.463(3) . ?
N1 C1 1.331(4) . ?
N1 C11 1.350(4) . ?
N2 C9 1.333(4) . ?
N2 C10 1.357(3) . ?
B1 C5 1.512(4) . ?
C1 C2 1.400(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.408(4) . ?
C4 C11 1.425(4) . ?
C4 C5 1.448(4) . ?
C5 C6 1.442(4) . ?
C6 C7 1.414(4) . ?
C6 C10 1.417(4) . ?
C7 C8 1.375(4) . ?
C8 C9 1.396(4) . ?
C10 C11 1.390(4) . ?
C13 C14 1.393(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.373(5) . ?
C16 C17 1.381(5) . ?
C17 C18 1.391(4) . ?
C19 C20 1.380(4) . ?
C19 C24 1.382(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.359(5) . ?
C22 C23 1.378(5) . ?
C23 C24 1.395(5) . ?
C25 C30 1.390(4) . ?
C25 C26 1.398(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.382(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.374(4) . ?
C31 C36 1.384(4) . ?
C31 C32 1.386(4) . ?
C32 C33 1.389(5) . ?
C33 C34 1.366(5) . ?
C34 C35 1.371(5) . ?
C35 C36 1.378(4) . ?
C37 C38 1.367(5) . ?
C37 C42 1.392(4) . ?
C38 C39 1.405(5) . ?
C39 C40 1.383(6) . ?
C40 C41 1.345(6) . ?
C41 C42 1.390(5) . ?
C43 C44 1.389(4) . ?
C43 C48 1.394(4) . ?
C44 C45 1.392(5) . ?
C45 C46 1.362(5) . ?
C46 C47 1.380(5) . ?
C47 C48 1.372(4) . ?
C49 C51 1.542(5) . ?
C50 C51 1.498(4) . ?
C51 C54 1.545(5) . ?
C52 C54 1.503(4) . ?
C53 C54 1.523(5) . ?
C55 C56 1.350(5) . ?
C55 C57 1.380(5) 2_687 ?
C56 C57 1.381(5) . ?
C57 C55 1.380(5) 2_687 ?
C58 C59 1.489(7) . ?
C59 C60 1.450(7) . ?
C60 C61 1.471(7) . ?
C61 C62 1.484(6) . ?
C62 C63 1.467(7) . ?

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
H1 Ru1 C12 90.3(10) . . ?
H1 Ru1 N1 85.6(10) . . ?
C12 Ru1 N1 175.79(12) . . ?
H1 Ru1 N2 166.2(10) . . ?
C12 Ru1 N2 103.51(11) . . ?
N1 Ru1 N2 80.58(9) . . ?
H1 Ru1 P2 86.3(10) . . ?
C12 Ru1 P2 90.44(10) . . ?
N1 Ru1 P2 90.33(7) . . ?
N2 Ru1 P2 92.88(6) . . ?
H1 Ru1 P1 87.9(10) . . ?
C12 Ru1 P1 89.63(10) . . ?
N1 Ru1 P1 89.18(7) . . ?
N2 Ru1 P1 92.72(6) . . ?
P2 Ru1 P1 174.22(3) . . ?
C13 P1 C25 103.95(13) . . ?
C13 P1 C19 101.50(13) . . ?
C25 P1 C19 101.73(13) . . ?
C13 P1 Ru1 114.25(10) . . ?
C25 P1 Ru1 116.02(10) . . ?
C19 P1 Ru1 117.33(10) . . ?
C43 P2 C37 101.17(14) . . ?
C43 P2 C31 103.79(14) . . ?
C37 P2 C31 101.63(14) . . ?
C43 P2 Ru1 115.46(10) . . ?
C37 P2 Ru1 117.59(11) . . ?
C31 P2 Ru1 115.04(10) . . ?
B1 O2 C51 107.5(2) . . ?
B1 O3 C54 107.8(2) . . ?
C1 N1 C11 115.6(2) . . ?
C1 N1 Ru1 136.3(2) . . ?
C11 N1 Ru1 108.05(18) . . ?
C9 N2 C10 114.6(2) . . ?
C9 N2 Ru1 140.35(19) . . ?
C10 N2 Ru1 105.03(17) . . ?
O3 B1 O2 111.9(3) . . ?
O3 B1 C5 124.6(3) . . ?
O2 B1 C5 123.5(3) . . ?
N1 C1 C2 121.6(3) . . ?
C3 C2 C1 122.2(3) . . ?
C2 C3 C4 118.6(3) . . ?
C3 C4 C11 114.0(3) . . ?
C3 C4 C5 137.7(3) . . ?
C11 C4 C5 108.4(2) . . ?
C6 C5 C4 105.3(2) . . ?
C6 C5 B1 127.9(3) . . ?
C4 C5 B1 126.6(3) . . ?
C7 C6 C10 114.2(3) . . ?
C7 C6 C5 136.7(3) . . ?
C10 C6 C5 109.2(3) . . ?
C8 C7 C6 117.6(3) . . ?
C7 C8 C9 123.2(3) . . ?
N2 C9 C8 121.8(3) . . ?
N2 C10 C11 123.0(3) . . ?
N2 C10 C6 128.6(3) . . ?
C11 C10 C6 108.4(2) . . ?
N1 C11 C10 123.3(3) . . ?
N1 C11 C4 127.9(3) . . ?
C10 C11 C4 108.8(3) . . ?
O1 C12 Ru1 175.6(3) . . ?
C14 C13 C18 118.6(3) . . ?
C14 C13 P1 120.8(2) . . ?
C18 C13 P1 120.2(2) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 120.6(3) . . ?
C16 C17 C18 119.7(3) . . ?
C17 C18 C13 120.5(3) . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 P1 119.4(2) . . ?
C24 C19 P1 122.0(2) . . ?
C19 C20 C21 121.3(3) . . ?
C22 C21 C20 119.3(3) . . ?
C21 C22 C23 120.7(3) . . ?
C22 C23 C24 119.9(4) . . ?
C19 C24 C23 120.3(3) . . ?
C30 C25 C26 118.1(3) . . ?
C30 C25 P1 124.2(2) . . ?
C26 C25 P1 117.7(2) . . ?
C27 C26 C25 121.0(3) . . ?
C26 C27 C28 120.2(3) . . ?
C27 C28 C29 119.4(3) . . ?
C30 C29 C28 120.4(3) . . ?
C29 C30 C25 121.0(3) . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 P2 118.0(2) . . ?
C32 C31 P2 123.8(2) . . ?
C31 C32 C33 120.8(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 119.4(3) . . ?
C34 C35 C36 120.9(3) . . ?
C35 C36 C31 120.6(3) . . ?
C38 C37 C42 119.0(3) . . ?
C38 C37 P2 120.6(3) . . ?
C42 C37 P2 120.3(3) . . ?
C37 C38 C39 120.4(4) . . ?
C40 C39 C38 119.2(4) . . ?
C41 C40 C39 120.7(4) . . ?
C40 C41 C42 120.3(4) . . ?
C41 C42 C37 120.3(4) . . ?
C44 C43 C48 118.4(3) . . ?
C44 C43 P2 122.7(2) . . ?
C48 C43 P2 118.9(2) . . ?
C43 C44 C45 119.6(3) . . ?
C46 C45 C44 120.8(4) . . ?
C45 C46 C47 120.4(3) . . ?
C48 C47 C46 119.2(3) . . ?
C47 C48 C43 121.5(3) . . ?
O2 C51 C50 108.9(3) . . ?
O2 C51 C49 105.8(3) . . ?
C50 C51 C49 109.1(3) . . ?
O2 C51 C54 103.3(2) . . ?
C50 C51 C54 116.4(3) . . ?
C49 C51 C54 112.6(3) . . ?
O3 C54 C52 108.7(3) . . ?
O3 C54 C53 106.2(3) . . ?
C52 C54 C53 110.4(3) . . ?
O3 C54 C51 102.9(2) . . ?
C52 C54 C51 115.4(3) . . ?
C53 C54 C51 112.4(3) . . ?
C56 C55 C57 120.1(4) . 2_687 ?
C55 C56 C57 120.3(4) . . ?
C55 C57 C56 119.7(4) 2_687 . ?
C60 C59 C58 116.8(6) . . ?
C59 C60 C61 118.7(5) . . ?
C60 C61 C62 118.1(5) . . ?
C63 C62 C61 114.1(5) . . ?

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 21 1 ' '
2 0.500 0.500 0.500 357 70 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1061568'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H49 B N2 O5 P2 Ru'
_chemical_formula_weight         991.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   10.4711(4)
_cell_length_b                   10.4711(4)
_cell_length_c                   44.073(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4832.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33106
_cell_measurement_theta_min      1.848
_cell_measurement_theta_max      27.495

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with graphite monochromator'
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi scan and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33106
_diffrn_reflns_av_unetI/netI     0.1161
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_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             10940
_reflns_number_gt                8192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_cell_refinement       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_reduction        
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 version 2.02 and POV-Ray version 3.62'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+10.1363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10940
_refine_ls_number_parameters     600
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_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
Ru1 Ru -0.56761(8) -0.26716(7) -0.46797(2) 0.02484(19) Uani 1 1 d . . . . .
P1 P -0.7121(3) -0.2365(3) -0.42804(6) 0.0271(6) Uani 1 1 d . . . . .
P2 P -0.4458(3) -0.3050(3) -0.51202(6) 0.0313(6) Uani 1 1 d . . . . .
O1 O -0.5856(11) 0.0137(8) -0.4793(2) 0.058(3) Uani 1 1 d . . . . .
O2 O -0.3054(8) -0.8484(8) -0.4072(2) 0.043(2) Uani 1 1 d . . . . .
O3 O -0.1766(8) -0.7035(9) -0.3846(2) 0.048(2) Uani 1 1 d . . . . .
O4A O -0.051(3) -0.726(4) -0.3412(8) 0.054(5) Uani 0.405(17) 1 d . . P A 1
O5A O -0.203(3) -0.875(4) -0.3474(9) 0.044(4) Uani 0.405(17) 1 d . . P A 1
O4B O -0.0240(19) -0.782(2) -0.3489(5) 0.054(5) Uani 0.595(17) 1 d . . P A 2
O5B O -0.237(2) -0.834(2) -0.3411(6) 0.044(4) Uani 0.595(17) 1 d . . P A 2
N1 N -0.3976(8) -0.2971(9) -0.4373(2) 0.031(2) Uani 1 1 d . . . . .
N2 N -0.5760(9) -0.4724(8) -0.4631(2) 0.032(2) Uani 1 1 d . . . . .
B1 B -0.1466(13) -0.7715(14) -0.3580(4) 0.040(3) Uani 1 1 d . . . . .
C1 C -0.6487(12) -0.5680(10) -0.4733(3) 0.040(3) Uani 1 1 d . . . . .
H1A H -0.7198 -0.5474 -0.4858 0.048 Uiso 1 1 calc R U . . .
C2 C -0.6266(13) -0.6944(11) -0.4668(4) 0.054(3) Uani 1 1 d . . . . .
H2A H -0.6800 -0.7580 -0.4755 0.065 Uiso 1 1 calc R U . . .
C3 C -0.5268(13) -0.7309(11) -0.4476(3) 0.046(3) Uani 1 1 d . . . . .
H3A H -0.5134 -0.8180 -0.4426 0.055 Uiso 1 1 calc R U . . .
C4 C -0.4464(11) -0.6341(10) -0.4360(3) 0.033(2) Uani 1 1 d . . . . .
C5 C -0.3402(11) -0.6261(10) -0.4164(3) 0.032(2) Uani 1 1 d . . . . .
C6 C -0.3055(10) -0.4932(10) -0.4136(2) 0.029(2) Uani 1 1 d . . . . .
C7 C -0.2137(11) -0.4166(12) -0.3985(3) 0.040(3) Uani 1 1 d . . . . .
H7A H -0.1530 -0.4526 -0.3849 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2171(11) -0.2867(14) -0.4044(3) 0.043(3) Uani 1 1 d . . . . .
H8A H -0.1543 -0.2341 -0.3951 0.052 Uiso 1 1 calc R U . . .
C9 C -0.3072(11) -0.2289(13) -0.4231(3) 0.040(3) Uani 1 1 d . . . . .
H9A H -0.3047 -0.1389 -0.4258 0.048 Uiso 1 1 calc R U . . .
C10 C -0.3940(10) -0.4233(10) -0.4320(2) 0.030(2) Uani 1 1 d . . . . .
C11 C -0.4807(10) -0.5107(10) -0.4451(3) 0.029(2) Uani 1 1 d . . . . .
C12 C -0.5721(12) -0.0966(12) -0.4747(3) 0.042(3) Uani 1 1 d . . . . .
C13 C -0.7812(10) -0.3865(10) -0.4155(2) 0.028(2) Uani 1 1 d . . . . .
C14 C -0.7046(11) -0.4705(10) -0.3987(3) 0.034(3) Uani 1 1 d . . . . .
H14A H -0.6218 -0.4457 -0.3922 0.041 Uiso 1 1 calc R U . . .
C15 C -0.7527(15) -0.5920(11) -0.3917(4) 0.053(4) Uani 1 1 d . . . . .
H15A H -0.7042 -0.6469 -0.3790 0.063 Uiso 1 1 calc R U . . .
C16 C -0.8656(13) -0.6326(12) -0.4025(3) 0.046(3) Uani 1 1 d . . . . .
H16A H -0.8938 -0.7166 -0.3978 0.055 Uiso 1 1 calc R U . . .
C17 C -0.9410(12) -0.5550(12) -0.4201(3) 0.046(3) Uani 1 1 d . . . . .
H17A H -1.0201 -0.5848 -0.4279 0.055 Uiso 1 1 calc R U . . .
C18 C -0.8977(11) -0.4287(12) -0.4263(3) 0.040(3) Uani 1 1 d . . . . .
H18A H -0.9494 -0.3729 -0.4381 0.048 Uiso 1 1 calc R U . . .
C19 C -0.8504(11) -0.1323(11) -0.4361(3) 0.037(3) Uani 1 1 d . . . . .
C20 C -0.8939(14) -0.1161(16) -0.4649(3) 0.065(4) Uani 1 1 d . . . . .
H20A H -0.8471 -0.1558 -0.4808 0.078 Uiso 1 1 calc R U . . .
C21 C -1.0017(14) -0.0459(15) -0.4730(3) 0.065(5) Uani 1 1 d . . . . .
H21A H -1.0327 -0.0432 -0.4933 0.078 Uiso 1 1 calc R U . . .
C22 C -1.0632(14) 0.0224(14) -0.4486(4) 0.058(4) Uani 1 1 d . . . . .
H22A H -1.1312 0.0802 -0.4525 0.069 Uiso 1 1 calc R U . . .
C23 C -1.0219(15) 0.0021(16) -0.4205(4) 0.064(4) Uani 1 1 d . . . . .
H23A H -1.0644 0.0437 -0.4042 0.077 Uiso 1 1 calc R U . . .
C24 C -0.9185(16) -0.0780(15) -0.4138(4) 0.069(5) Uani 1 1 d . . . . .
H24A H -0.8963 -0.0940 -0.3932 0.082 Uiso 1 1 calc R U . . .
C25 C -0.6522(11) -0.1648(10) -0.3927(2) 0.032(2) Uani 1 1 d . . . . .
C26 C -0.5530(12) -0.0799(11) -0.3938(3) 0.041(3) Uani 1 1 d . . . . .
H26A H -0.5164 -0.0576 -0.4128 0.049 Uiso 1 1 calc R U . . .
C27 C -0.5051(16) -0.0258(14) -0.3672(3) 0.058(4) Uani 1 1 d . . . . .
H27A H -0.4365 0.0335 -0.3681 0.070 Uiso 1 1 calc R U . . .
C28 C -0.5597(15) -0.0598(14) -0.3389(3) 0.056(4) Uani 1 1 d . . . . .
H28A H -0.5287 -0.0239 -0.3205 0.067 Uiso 1 1 calc R U . . .
C29 C -0.6570(16) -0.1450(15) -0.3388(3) 0.059(4) Uani 1 1 d . . . . .
H29A H -0.6946 -0.1675 -0.3199 0.071 Uiso 1 1 calc R U . . .
C30 C -0.7035(13) -0.2000(11) -0.3647(3) 0.040(3) Uani 1 1 d . . . . .
H30A H -0.7701 -0.2614 -0.3636 0.048 Uiso 1 1 calc R U . . .
C31 C -0.2965(13) -0.3895(14) -0.5058(3) 0.045(3) Uani 1 1 d . . . . .
C32 C -0.2979(17) -0.5230(15) -0.4998(3) 0.064(5) Uani 1 1 d . . . . .
H32A H -0.3777 -0.5662 -0.5000 0.077 Uiso 1 1 calc R U . . .
C33 C -0.191(2) -0.5915(19) -0.4939(4) 0.077(6) Uani 1 1 d . . . . .
H33A H -0.1951 -0.6805 -0.4899 0.093 Uiso 1 1 calc R U . . .
C34 C -0.076(2) -0.527(2) -0.4941(4) 0.088(7) Uani 1 1 d . . . . .
H34A H 0.0003 -0.5734 -0.4903 0.106 Uiso 1 1 calc R U . . .
C35 C -0.0663(18) -0.401(2) -0.4993(4) 0.077(5) Uani 1 1 d . . . . .
H35A H 0.0142 -0.3591 -0.4988 0.092 Uiso 1 1 calc R U . . .
C36 C -0.1812(16) -0.3315(17) -0.5057(3) 0.062(4) Uani 1 1 d . . . . .
H36A H -0.1762 -0.2427 -0.5100 0.074 Uiso 1 1 calc R U . . .
C37 C -0.4030(11) -0.1595(12) -0.5329(3) 0.036(3) Uani 1 1 d . . . . .
C38 C -0.3467(14) -0.0610(13) -0.5178(4) 0.060(4) Uani 1 1 d . . . . .
H38A H -0.3254 -0.0704 -0.4969 0.072 Uiso 1 1 calc R U . . .
C39 C -0.3204(17) 0.0527(15) -0.5325(5) 0.076(5) Uani 1 1 d . . . . .
H39A H -0.2783 0.1198 -0.5220 0.091 Uiso 1 1 calc R U . . .
C40 C -0.3564(19) 0.0692(18) -0.5636(4) 0.078(5) Uani 1 1 d . . . . .
H40A H -0.3434 0.1482 -0.5737 0.094 Uiso 1 1 calc R U . . .
C41 C -0.4086(16) -0.0297(14) -0.5778(4) 0.061(4) Uani 1 1 d . . . . .
H41A H -0.4295 -0.0205 -0.5987 0.073 Uiso 1 1 calc R U . . .
C42 C -0.4341(13) -0.1452(12) -0.5639(3) 0.044(3) Uani 1 1 d . . . . .
H42A H -0.4716 -0.2135 -0.5750 0.053 Uiso 1 1 calc R U . . .
C43 C -0.5197(13) -0.4040(12) -0.5417(3) 0.042(3) Uani 1 1 d . . . . .
C44 C -0.4468(18) -0.4731(13) -0.5629(3) 0.056(4) Uani 1 1 d . . . . .
H44A H -0.3564 -0.4736 -0.5612 0.067 Uiso 1 1 calc R U . . .
C45 C -0.504(3) -0.5391(15) -0.5855(4) 0.095(8) Uani 1 1 d . . . . .
H45A H -0.4541 -0.5901 -0.5988 0.114 Uiso 1 1 calc R U . . .
C46 C -0.639(3) -0.532(2) -0.5896(4) 0.103(9) Uani 1 1 d . . . . .
H46A H -0.6785 -0.5771 -0.6057 0.124 Uiso 1 1 calc R U . . .
C47 C -0.708(2) -0.463(2) -0.5707(4) 0.085(6) Uani 1 1 d . . . . .
H47A H -0.7969 -0.4553 -0.5740 0.102 Uiso 1 1 calc R U . . .
C48 C -0.6504(16) -0.3998(15) -0.5454(3) 0.058(4) Uani 1 1 d . . . . .
H48A H -0.7021 -0.3551 -0.5312 0.069 Uiso 1 1 calc R U . . .
C51 C -0.2804(11) -0.7352(12) -0.4036(3) 0.037(3) Uani 1 1 d . . . . .
C52A C -0.047(3) -0.799(4) -0.3135(8) 0.044(8) Uiso 0.405(17) 1 d . . P A 1
C53A C -0.073(6) -0.721(6) -0.2929(14) 0.104(18) Uiso 0.405(17) 1 d . . P A 1
H53A H -0.1481 -0.6707 -0.2986 0.156 Uiso 0.405(17) 1 calc R U P A 1
H53B H 0.0001 -0.6631 -0.2899 0.156 Uiso 0.405(17) 1 calc R U P A 1
H53C H -0.0899 -0.7669 -0.2740 0.156 Uiso 0.405(17) 1 calc R U P A 1
C54A C 0.082(5) -0.915(5) -0.3174(13) 0.099(17) Uiso 0.405(17) 1 d . . P A 1
H54A H 0.1648 -0.8722 -0.3150 0.149 Uiso 0.405(17) 1 calc R U P A 1
H54B H 0.0782 -0.9550 -0.3376 0.149 Uiso 0.405(17) 1 calc R U P A 1
H54C H 0.0735 -0.9815 -0.3018 0.149 Uiso 0.405(17) 1 calc R U P A 1
C55A C -0.137(2) -0.920(3) -0.3217(6) 0.026(6) Uiso 0.405(17) 1 d . . P A 1
C56A C -0.141(7) -1.034(6) -0.3307(16) 0.12(2) Uiso 0.405(17) 1 d . . P A 1
H56A H -0.0846 -1.0443 -0.3483 0.183 Uiso 0.405(17) 1 calc R U P A 1
H56B H -0.2287 -1.0556 -0.3365 0.183 Uiso 0.405(17) 1 calc R U P A 1
H56C H -0.1128 -1.0906 -0.3143 0.183 Uiso 0.405(17) 1 calc R U P A 1
C57A C -0.243(4) -0.919(4) -0.2913(10) 0.063(11) Uiso 0.405(17) 1 d . . P A 1
H57A H -0.3080 -0.9849 -0.2944 0.095 Uiso 0.405(17) 1 calc R U P A 1
H57B H -0.2840 -0.8351 -0.2900 0.095 Uiso 0.405(17) 1 calc R U P A 1
H57C H -0.1962 -0.9363 -0.2725 0.095 Uiso 0.405(17) 1 calc R U P A 1
C52B C -0.026(2) -0.855(2) -0.3210(5) 0.043(5) Uiso 0.595(17) 1 d . . P A 2
C53B C 0.080(3) -0.810(3) -0.3013(7) 0.073(8) Uiso 0.595(17) 1 d . . P A 2
H53D H 0.0584 -0.7257 -0.2930 0.109 Uiso 0.595(17) 1 calc R U P A 2
H53E H 0.1582 -0.8038 -0.3132 0.109 Uiso 0.595(17) 1 calc R U P A 2
H53F H 0.0920 -0.8706 -0.2846 0.109 Uiso 0.595(17) 1 calc R U P A 2
C54B C 0.003(4) -1.005(4) -0.3328(10) 0.107(13) Uiso 0.595(17) 1 d . . P A 2
H54D H 0.0089 -1.0614 -0.3152 0.161 Uiso 0.595(17) 1 calc R U P A 2
H54E H 0.0835 -1.0065 -0.3441 0.161 Uiso 0.595(17) 1 calc R U P A 2
H54F H -0.0667 -1.0330 -0.3460 0.161 Uiso 0.595(17) 1 calc R U P A 2
C55B C -0.166(3) -0.860(4) -0.3124(8) 0.083(10) Uiso 0.595(17) 1 d . . P A 2
C56B C -0.210(3) -0.978(3) -0.2981(6) 0.055(7) Uiso 0.595(17) 1 d . . P A 2
H56D H -0.2007 -1.0495 -0.3123 0.082 Uiso 0.595(17) 1 calc R U P A 2
H56E H -0.3004 -0.9692 -0.2924 0.082 Uiso 0.595(17) 1 calc R U P A 2
H56F H -0.1593 -0.9947 -0.2798 0.082 Uiso 0.595(17) 1 calc R U P A 2
C57B C -0.180(4) -0.723(4) -0.2938(11) 0.121(14) Uiso 0.595(17) 1 d . . P A 2
H57D H -0.2693 -0.7094 -0.2881 0.181 Uiso 0.595(17) 1 calc R U P A 2
H57E H -0.1514 -0.6528 -0.3069 0.181 Uiso 0.595(17) 1 calc R U P A 2
H57F H -0.1269 -0.7256 -0.2755 0.181 Uiso 0.595(17) 1 calc R U P A 2
H1 H -0.687(15) -0.272(14) -0.482(4) 0.080 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C12 1.811(12) . ?
Ru1 N2 2.162(9) . ?
Ru1 N1 2.257(9) . ?
Ru1 P1 2.343(3) . ?
Ru1 P2 2.356(3) . ?
P1 C13 1.815(11) . ?
P1 C25 1.838(12) . ?
P1 C19 1.848(11) . ?
P2 C31 1.817(13) . ?
P2 C37 1.835(13) . ?
P2 C43 1.841(13) . ?
O1 C12 1.182(14) . ?
O2 C51 1.223(15) . ?
O3 B1 1.410(16) . ?
O3 C51 1.412(16) . ?
O4A B1 1.33(4) . ?
O4A C52A 1.44(5) . ?
O5A B1 1.32(4) . ?
O5A C55A 1.41(5) . ?
O4B B1 1.35(3) . ?
O4B C52B 1.45(3) . ?
O5B B1 1.37(3) . ?
O5B C55B 1.49(4) . ?
N1 C9 1.341(14) . ?
N1 C10 1.343(14) . ?
N2 C11 1.336(13) . ?
N2 C1 1.336(14) . ?
C1 C2 1.373(15) . ?
C2 C3 1.397(19) . ?
C3 C4 1.414(16) . ?
C4 C11 1.400(15) . ?
C4 C5 1.410(16) . ?
C5 C51 1.418(15) . ?
C5 C6 1.444(16) . ?
C6 C7 1.419(16) . ?
C6 C10 1.432(14) . ?
C7 C8 1.385(18) . ?
C8 C9 1.391(17) . ?
C10 C11 1.413(15) . ?
C13 C18 1.382(16) . ?
C13 C14 1.401(15) . ?
C14 C15 1.402(16) . ?
C15 C16 1.34(2) . ?
C16 C17 1.373(19) . ?
C17 C18 1.425(17) . ?
C19 C24 1.343(18) . ?
C19 C20 1.358(18) . ?
C20 C21 1.394(18) . ?
C21 C22 1.44(2) . ?
C22 C23 1.33(2) . ?
C23 C24 1.401(19) . ?
C25 C26 1.368(16) . ?
C25 C30 1.398(16) . ?
C26 C27 1.393(18) . ?
C27 C28 1.42(2) . ?
C28 C29 1.35(2) . ?
C29 C30 1.368(19) . ?
C31 C36 1.35(2) . ?
C31 C32 1.42(2) . ?
C32 C33 1.35(2) . ?
C33 C34 1.39(3) . ?
C34 C35 1.34(3) . ?
C35 C36 1.43(2) . ?
C37 C38 1.362(19) . ?
C37 C42 1.414(17) . ?
C38 C39 1.39(2) . ?
C39 C40 1.43(3) . ?
C40 C41 1.33(2) . ?
C41 C42 1.381(19) . ?
C43 C48 1.38(2) . ?
C43 C44 1.404(18) . ?
C44 C45 1.35(3) . ?
C45 C46 1.42(3) . ?
C46 C47 1.32(3) . ?
C47 C48 1.43(2) . ?
C52A C53A 1.25(6) . ?
C52A C55A 1.62(5) . ?
C52A C54A 1.83(7) . ?
C55A C56A 1.26(6) . ?
C55A C57A 1.74(5) . ?
C52B C53B 1.48(4) . ?
C52B C55B 1.51(4) . ?
C52B C54B 1.68(5) . ?
C55B C56B 1.46(4) . ?
C55B C57B 1.66(5) . ?

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
C12 Ru1 N2 174.7(5) . . ?
C12 Ru1 N1 104.8(5) . . ?
N2 Ru1 N1 80.5(3) . . ?
C12 Ru1 P1 88.4(4) . . ?
N2 Ru1 P1 92.0(3) . . ?
N1 Ru1 P1 94.5(2) . . ?
C12 Ru1 P2 92.6(4) . . ?
N2 Ru1 P2 86.4(3) . . ?
N1 Ru1 P2 92.5(2) . . ?
P1 Ru1 P2 172.49(11) . . ?
C13 P1 C25 103.4(5) . . ?
C13 P1 C19 104.9(5) . . ?
C25 P1 C19 100.9(5) . . ?
C13 P1 Ru1 111.6(4) . . ?
C25 P1 Ru1 118.1(4) . . ?
C19 P1 Ru1 116.2(4) . . ?
C31 P2 C37 105.6(6) . . ?
C31 P2 C43 101.2(6) . . ?
C37 P2 C43 102.3(5) . . ?
C31 P2 Ru1 115.0(4) . . ?
C37 P2 Ru1 113.9(4) . . ?
C43 P2 Ru1 117.0(4) . . ?
B1 O3 C51 123.2(10) . . ?
B1 O4A C52A 108(3) . . ?
B1 O5A C55A 110(3) . . ?
B1 O4B C52B 106.2(18) . . ?
B1 O5B C55B 102(2) . . ?
C9 N1 C10 115.0(10) . . ?
C9 N1 Ru1 139.7(9) . . ?
C10 N1 Ru1 105.2(7) . . ?
C11 N2 C1 113.6(9) . . ?
C11 N2 Ru1 109.1(7) . . ?
C1 N2 Ru1 137.3(7) . . ?
O5A B1 O4A 116(3) . . ?
O4B B1 O5B 117.2(17) . . ?
O5A B1 O3 128(2) . . ?
O4A B1 O3 116.9(19) . . ?
O4B B1 O3 120.0(14) . . ?
O5B B1 O3 122.7(14) . . ?
N2 C1 C2 123.8(11) . . ?
C1 C2 C3 121.0(11) . . ?
C2 C3 C4 118.0(10) . . ?
C11 C4 C5 108.9(10) . . ?
C11 C4 C3 113.8(10) . . ?
C5 C4 C3 137.3(10) . . ?
C4 C5 C51 122.9(11) . . ?
C4 C5 C6 107.9(9) . . ?
C51 C5 C6 129.2(11) . . ?
C7 C6 C10 114.5(10) . . ?
C7 C6 C5 139.0(10) . . ?
C10 C6 C5 106.4(9) . . ?
C8 C7 C6 116.7(11) . . ?
C7 C8 C9 123.8(12) . . ?
N1 C9 C8 121.6(12) . . ?
N1 C10 C11 123.3(10) . . ?
N1 C10 C6 128.3(10) . . ?
C11 C10 C6 108.4(9) . . ?
N2 C11 C4 129.7(10) . . ?
N2 C11 C10 121.9(9) . . ?
C4 C11 C10 108.4(9) . . ?
O1 C12 Ru1 174.6(12) . . ?
C18 C13 C14 119.1(11) . . ?
C18 C13 P1 121.6(9) . . ?
C14 C13 P1 118.4(8) . . ?
C13 C14 C15 118.8(12) . . ?
C16 C15 C14 121.6(13) . . ?
C15 C16 C17 121.3(12) . . ?
C16 C17 C18 118.4(12) . . ?
C13 C18 C17 120.7(12) . . ?
C24 C19 C20 117.0(12) . . ?
C24 C19 P1 121.7(10) . . ?
C20 C19 P1 121.2(10) . . ?
C19 C20 C21 125.3(13) . . ?
C20 C21 C22 115.5(14) . . ?
C23 C22 C21 118.1(12) . . ?
C22 C23 C24 123.0(14) . . ?
C19 C24 C23 120.6(14) . . ?
C26 C25 C30 119.5(11) . . ?
C26 C25 P1 119.8(9) . . ?
C30 C25 P1 120.7(9) . . ?
C25 C26 C27 120.6(12) . . ?
C26 C27 C28 119.5(13) . . ?
C29 C28 C27 118.2(13) . . ?
C28 C29 C30 122.8(13) . . ?
C29 C30 C25 119.4(12) . . ?
C36 C31 C32 116.8(14) . . ?
C36 C31 P2 123.4(12) . . ?
C32 C31 P2 119.8(12) . . ?
C33 C32 C31 123.2(19) . . ?
C32 C33 C34 117.4(19) . . ?
C35 C34 C33 123.1(16) . . ?
C34 C35 C36 118.0(19) . . ?
C31 C36 C35 121.5(17) . . ?
C38 C37 C42 119.5(13) . . ?
C38 C37 P2 119.3(10) . . ?
C42 C37 P2 121.1(10) . . ?
C37 C38 C39 120.4(17) . . ?
C38 C39 C40 120.1(17) . . ?
C41 C40 C39 117.8(15) . . ?
C40 C41 C42 123.6(16) . . ?
C41 C42 C37 118.4(14) . . ?
C48 C43 C44 118.6(13) . . ?
C48 C43 P2 118.8(10) . . ?
C44 C43 P2 122.2(12) . . ?
C45 C44 C43 120.7(19) . . ?
C44 C45 C46 120.4(18) . . ?
C47 C46 C45 119.5(17) . . ?
C46 C47 C48 121(2) . . ?
C43 C48 C47 119.5(16) . . ?
O2 C51 O3 117.9(10) . . ?
O2 C51 C5 129.4(12) . . ?
O3 C51 C5 112.7(11) . . ?
C53A C52A O4A 105(4) . . ?
C53A C52A C55A 123(4) . . ?
O4A C52A C55A 102(3) . . ?
C53A C52A C54A 131(4) . . ?
O4A C52A C54A 107(3) . . ?
C55A C52A C54A 83(3) . . ?
C56A C55A O5A 93(4) . . ?
C56A C55A C52A 146(4) . . ?
O5A C55A C52A 102(3) . . ?
C56A C55A C57A 103(4) . . ?
O5A C55A C57A 107(3) . . ?
C52A C55A C57A 101(3) . . ?
O4B C52B C53B 109(2) . . ?
O4B C52B C55B 104(2) . . ?
C53B C52B C55B 126(3) . . ?
O4B C52B C54B 103(2) . . ?
C53B C52B C54B 110(2) . . ?
C55B C52B C54B 102(3) . . ?
C56B C55B O5B 111(3) . . ?
C56B C55B C52B 117(3) . . ?
O5B C55B C52B 105(3) . . ?
C56B C55B C57B 119(3) . . ?
O5B C55B C57B 103(3) . . ?
C52B C55B C57B 100(3) . . ?

_refine_diff_density_max         1.153
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.109

_vrf_PLAT342_3a                  
;
RESPONSE: it is extremely difficult to 
obtain high quality crystals of this compound.
;

_vrf_PLAT201_3a                  
;
RESPONSE: The isotropic carbons are involved in a 57:43 two-site disordering. 
They cannot be refined anisotropically with the data set collected.
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1437476'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H47 B N4 O2 Zn'
_chemical_formula_weight         691.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   14.4273(7)
_cell_length_b                   14.5211(10)
_cell_length_c                   21.5927(15)
_cell_angle_alpha                100.551(2)
_cell_angle_beta                 91.968(2)
_cell_angle_gamma                102.418(2)
_cell_volume                     4330.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    64351
_cell_measurement_theta_min      1.587
_cell_measurement_theta_max      27.539

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with graphite monochromator'
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi scan and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64351
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19613
_reflns_number_gt                9825
_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       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_cell_refinement       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_reduction        
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 version 2.02 and POV-Ray version 3.62'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'

_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)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19613
_refine_ls_number_parameters     947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.76300(2) 0.70722(2) 0.90276(2) 0.02950(10) Uani 1 1 d . . . . .
Zn2 Zn 0.17939(2) -0.70311(2) -0.40684(2) 0.03024(10) Uani 1 1 d . . . . .
O1 O 0.65190(14) 0.22598(14) 0.70960(11) 0.0429(6) Uani 1 1 d . . . . .
O2 O 0.51183(14) 0.22828(14) 0.75615(10) 0.0426(6) Uani 1 1 d . . . . .
O3 O 0.26342(14) -0.23674(14) -0.19695(10) 0.0380(5) Uani 1 1 d . . . . .
N1 N 0.81301(16) 0.61064(16) 0.83468(11) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.63925(16) 0.59919(16) 0.89936(11) 0.0262(6) Uani 1 1 d . . . . .
N3 N 0.83768(16) 0.75849(16) 0.98356(11) 0.0295(6) Uani 1 1 d . . . . .
N4 N 0.74857(17) 0.82772(17) 0.87942(12) 0.0313(6) Uani 1 1 d . . . . .
N5 N 0.27531(16) -0.60408(17) -0.33758(12) 0.0307(6) Uani 1 1 d . . . . .
N6 N 0.09987(16) -0.59735(17) -0.40502(11) 0.0303(6) Uani 1 1 d . . . . .
N7 N 0.22676(16) -0.76193(17) -0.48402(11) 0.0306(6) Uani 1 1 d . . . . .
N8 N 0.10936(16) -0.81938(16) -0.38130(11) 0.0297(6) Uani 1 1 d . . . . .
B1 B 0.6038(3) 0.2797(2) 0.75059(17) 0.0325(9) Uani 1 1 d . . . . .
B2 B 0.1921(3) -0.2908(3) -0.24102(19) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.8878(2) 0.6019(2) 0.80078(15) 0.0371(8) Uani 1 1 d . . . . .
H1A H 0.9411 0.6548 0.8058 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8900(2) 0.5179(2) 0.75851(16) 0.0427(9) Uani 1 1 d . . . . .
H2A H 0.9452 0.5150 0.7361 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8141(2) 0.4379(2) 0.74780(15) 0.0379(8) Uani 1 1 d . . . . .
H3A H 0.8165 0.3815 0.7183 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7339(2) 0.4434(2) 0.78209(14) 0.0281(7) Uani 1 1 d . . . . .
C5 C 0.6426(2) 0.3807(2) 0.78628(14) 0.0284(7) Uani 1 1 d . . . . .
C6 C 0.59584(19) 0.4349(2) 0.83287(13) 0.0253(7) Uani 1 1 d . . . . .
C7 C 0.5098(2) 0.4188(2) 0.86103(14) 0.0311(7) Uani 1 1 d . . . . .
H7A H 0.4646 0.3593 0.8489 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4915(2) 0.4911(2) 0.90682(14) 0.0337(8) Uani 1 1 d . . . . .
H8A H 0.4334 0.4801 0.9266 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5561(2) 0.5804(2) 0.92521(14) 0.0317(7) Uani 1 1 d . . . . .
H9A H 0.5404 0.6283 0.9566 0.038 Uiso 1 1 calc R U . . .
C10 C 0.65567(19) 0.52756(19) 0.85570(13) 0.0241(7) Uani 1 1 d . . . . .
C11 C 0.74028(19) 0.53227(19) 0.82437(13) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.9329(2) 0.8889(2) 1.06315(15) 0.0416(8) Uani 1 1 d . . . . .
H12A H 0.9806 0.8505 1.0652 0.062 Uiso 1 1 calc R U . . .
H12B H 0.8922 0.8831 1.0983 0.062 Uiso 1 1 calc R U . . .
H12C H 0.9649 0.9565 1.0661 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8726(2) 0.8530(2) 1.00126(14) 0.0309(7) Uani 1 1 d . . . . .
C14 C 0.8561(2) 0.9217(2) 0.96766(15) 0.0363(8) Uani 1 1 d . . . . .
H14A H 0.8912 0.9853 0.9841 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7955(2) 0.9121(2) 0.91320(15) 0.0356(8) Uani 1 1 d . . . . .
C16 C 0.7838(3) 1.0036(2) 0.89269(17) 0.0515(10) Uani 1 1 d . . . . .
H16A H 0.8133 1.0082 0.8528 0.077 Uiso 1 1 calc R U . . .
H16B H 0.8147 1.0592 0.9252 0.077 Uiso 1 1 calc R U . . .
H16C H 0.7159 1.0025 0.8868 0.077 Uiso 1 1 calc R U . . .
C17 C 0.8490(2) 0.6967(2) 1.02660(14) 0.0305(7) Uani 1 1 d . . . . .
C18 C 0.7824(2) 0.6813(2) 1.07119(14) 0.0314(7) Uani 1 1 d . . . . .
C19 C 0.7925(2) 0.6194(2) 1.11148(15) 0.0389(8) Uani 1 1 d . . . . .
H19A H 0.7463 0.6074 1.1410 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8688(2) 0.5741(2) 1.10984(15) 0.0416(8) Uani 1 1 d . . . . .
C21 C 0.9336(2) 0.5906(2) 1.06524(15) 0.0404(8) Uani 1 1 d . . . . .
H21A H 0.9857 0.5600 1.0634 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9253(2) 0.6507(2) 1.02288(14) 0.0313(7) Uani 1 1 d . . . . .
C23 C 0.9973(2) 0.6676(2) 0.97515(16) 0.0468(9) Uani 1 1 d . . . . .
H23A H 1.0279 0.7362 0.9822 0.070 Uiso 1 1 calc R U . . .
H23B H 0.9654 0.6472 0.9325 0.070 Uiso 1 1 calc R U . . .
H23C H 1.0456 0.6305 0.9796 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7009(2) 0.7325(2) 1.07587(16) 0.0412(8) Uani 1 1 d . . . . .
H24A H 0.6677 0.7219 1.1137 0.062 Uiso 1 1 calc R U . . .
H24B H 0.6563 0.7071 1.0383 0.062 Uiso 1 1 calc R U . . .
H24C H 0.7260 0.8015 1.0787 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8806(3) 0.5106(3) 1.15641(18) 0.0650(11) Uani 1 1 d . . . . .
H25A H 0.9344 0.4808 1.1461 0.098 Uiso 1 1 calc R U . . .
H25B H 0.8224 0.4604 1.1541 0.098 Uiso 1 1 calc R U . . .
H25C H 0.8927 0.5495 1.1993 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6815(2) 0.8236(2) 0.82778(15) 0.0312(7) Uani 1 1 d . . . . .
C27 C 0.7098(2) 0.8166(2) 0.76636(16) 0.0352(8) Uani 1 1 d . . . . .
C28 C 0.6412(2) 0.8026(2) 0.71616(16) 0.0415(8) Uani 1 1 d . . . . .
H28A H 0.6601 0.7976 0.6742 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5452(2) 0.7959(2) 0.72689(18) 0.0439(9) Uani 1 1 d . . . . .
C30 C 0.5196(2) 0.8054(2) 0.78811(19) 0.0429(9) Uani 1 1 d . . . . .
H30A H 0.4546 0.8023 0.7957 0.051 Uiso 1 1 calc R U . . .
C31 C 0.5860(2) 0.8193(2) 0.83937(17) 0.0381(8) Uani 1 1 d . . . . .
C32 C 0.8134(2) 0.8235(2) 0.75367(16) 0.0474(9) Uani 1 1 d . . . . .
H32A H 0.8522 0.8835 0.7786 0.071 Uiso 1 1 calc R U . . .
H32B H 0.8208 0.8227 0.7086 0.071 Uiso 1 1 calc R U . . .
H32C H 0.8343 0.7688 0.7655 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5550(3) 0.8295(3) 0.90571(18) 0.0559(10) Uani 1 1 d . . . . .
H33A H 0.5737 0.8971 0.9270 0.084 Uiso 1 1 calc R U . . .
H33B H 0.5854 0.7906 0.9290 0.084 Uiso 1 1 calc R U . . .
H33C H 0.4857 0.8074 0.9043 0.084 Uiso 1 1 calc R U . . .
C34 C 0.4720(3) 0.7769(3) 0.67199(19) 0.0638(12) Uani 1 1 d . . . . .
H34A H 0.4117 0.7885 0.6875 0.096 Uiso 1 1 calc R U . . .
H34B H 0.4625 0.7099 0.6499 0.096 Uiso 1 1 calc R U . . .
H34C H 0.4942 0.8199 0.6428 0.096 Uiso 1 1 calc R U . . .
C35 C 0.6119(3) 0.0795(3) 0.6327(2) 0.1013(19) Uani 1 1 d . . . . .
H35A H 0.5953 0.1152 0.6012 0.152 Uiso 1 1 calc R U . . .
H35B H 0.5725 0.0139 0.6234 0.152 Uiso 1 1 calc R U . . .
H35C H 0.6792 0.0771 0.6313 0.152 Uiso 1 1 calc R U . . .
C36 C 0.6342(3) 0.0752(3) 0.7450(3) 0.0998(18) Uani 1 1 d . . . . .
H36A H 0.6236 0.1052 0.7878 0.150 Uiso 1 1 calc R U . . .
H36B H 0.7025 0.0801 0.7414 0.150 Uiso 1 1 calc R U . . .
H36C H 0.6009 0.0073 0.7364 0.150 Uiso 1 1 calc R U . . .
C37 C 0.5952(3) 0.1279(2) 0.6961(2) 0.0616(12) Uani 1 1 d . . . . .
C38 C 0.4322(3) 0.0606(3) 0.7356(2) 0.0765(13) Uani 1 1 d . . . . .
H38A H 0.4624 0.0550 0.7757 0.115 Uiso 1 1 calc R U . . .
H38B H 0.4239 -0.0003 0.7054 0.115 Uiso 1 1 calc R U . . .
H38C H 0.3699 0.0756 0.7428 0.115 Uiso 1 1 calc R U . . .
C39 C 0.4398(3) 0.1573(3) 0.6527(2) 0.0769(14) Uani 1 1 d . . . . .
H39A H 0.3840 0.1815 0.6665 0.115 Uiso 1 1 calc R U . . .
H39B H 0.4190 0.0968 0.6220 0.115 Uiso 1 1 calc R U . . .
H39C H 0.4813 0.2047 0.6330 0.115 Uiso 1 1 calc R U . . .
C40 C 0.4942(2) 0.1398(2) 0.70951(17) 0.0439(9) Uani 1 1 d . . . . .
C41 C 0.0215(2) -0.5801(2) -0.43111(15) 0.0369(8) Uani 1 1 d . . . . .
H41A H -0.0142 -0.6265 -0.4651 0.044 Uiso 1 1 calc R U . . .
C42 C -0.0092(2) -0.4957(2) -0.40979(15) 0.0395(8) Uani 1 1 d . . . . .
H42A H -0.0659 -0.4871 -0.4294 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0397(2) -0.4246(2) -0.36136(15) 0.0339(8) Uani 1 1 d . . . . .
H43A H 0.0176 -0.3677 -0.3478 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1232(2) -0.4385(2) -0.33243(14) 0.0280(7) Uani 1 1 d . . . . .
C45 C 0.1940(2) -0.3844(2) -0.28364(13) 0.0281(7) Uani 1 1 d . . . . .
C46 C 0.2626(2) -0.4425(2) -0.28091(13) 0.0268(7) Uani 1 1 d . . . . .
C47 C 0.3484(2) -0.4353(2) -0.24575(14) 0.0355(8) Uani 1 1 d . . . . .
H47A H 0.3746 -0.3799 -0.2143 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3936(2) -0.5101(2) -0.25785(15) 0.0364(8) Uani 1 1 d . . . . .
H48A H 0.4521 -0.5051 -0.2346 0.044 Uiso 1 1 calc R U . . .
C49 C 0.3566(2) -0.5933(2) -0.30301(15) 0.0352(8) Uani 1 1 d . . . . .
H49A H 0.3903 -0.6434 -0.3092 0.042 Uiso 1 1 calc R U . . .
C50 C 0.23222(19) -0.5300(2) -0.32569(13) 0.0256(7) Uani 1 1 d . . . . .
C51 C 0.14722(19) -0.5273(2) -0.35800(13) 0.0258(7) Uani 1 1 d . . . . .
C52 C 0.2582(3) -0.8997(2) -0.55842(15) 0.0473(9) Uani 1 1 d . . . . .
H52A H 0.3261 -0.8697 -0.5569 0.071 Uiso 1 1 calc R U . . .
H52B H 0.2252 -0.8880 -0.5956 0.071 Uiso 1 1 calc R U . . .
H52C H 0.2500 -0.9691 -0.5610 0.071 Uiso 1 1 calc R U . . .
C53 C 0.2168(2) -0.8569(2) -0.49912(14) 0.0325(7) Uani 1 1 d . . . . .
C54 C 0.1673(2) -0.9214(2) -0.46431(15) 0.0351(8) Uani 1 1 d . . . . .
H54A H 0.1706 -0.9864 -0.4784 0.042 Uiso 1 1 calc R U . . .
C55 C 0.1137(2) -0.9059(2) -0.41211(14) 0.0326(7) Uani 1 1 d . . . . .
C56 C 0.0563(2) -0.9939(2) -0.39205(16) 0.0463(9) Uani 1 1 d . . . . .
H56A H 0.0643 -0.9861 -0.3460 0.069 Uiso 1 1 calc R U . . .
H56B H 0.0784 -1.0508 -0.4119 0.069 Uiso 1 1 calc R U . . .
H56C H -0.0111 -1.0019 -0.4052 0.069 Uiso 1 1 calc R U . . .
C57 C 0.2669(2) -0.7036(2) -0.52804(14) 0.0296(7) Uani 1 1 d . . . . .
C58 C 0.2070(2) -0.6891(2) -0.57598(15) 0.0333(7) Uani 1 1 d . . . . .
C59 C 0.2455(2) -0.6300(2) -0.61626(16) 0.0458(9) Uani 1 1 d . . . . .
H59A H 0.2046 -0.6184 -0.6479 0.055 Uiso 1 1 calc R U . . .
C60 C 0.3418(3) -0.5870(2) -0.61227(16) 0.0475(9) Uani 1 1 d . . . . .
C61 C 0.3997(2) -0.6030(2) -0.56464(16) 0.0426(9) Uani 1 1 d . . . . .
H61A H 0.4657 -0.5735 -0.5609 0.051 Uiso 1 1 calc R U . . .
C62 C 0.3648(2) -0.6606(2) -0.52225(15) 0.0354(8) Uani 1 1 d . . . . .
C63 C 0.1027(2) -0.7362(2) -0.58273(16) 0.0453(9) Uani 1 1 d . . . . .
H63A H 0.0738 -0.7266 -0.6221 0.068 Uiso 1 1 calc R U . . .
H63B H 0.0716 -0.7075 -0.5468 0.068 Uiso 1 1 calc R U . . .
H63C H 0.0946 -0.8052 -0.5837 0.068 Uiso 1 1 calc R U . . .
C64 C 0.4298(2) -0.6759(3) -0.47063(16) 0.0502(9) Uani 1 1 d . . . . .
H64A H 0.4955 -0.6435 -0.4751 0.075 Uiso 1 1 calc R U . . .
H64B H 0.4257 -0.7449 -0.4739 0.075 Uiso 1 1 calc R U . . .
H64C H 0.4104 -0.6493 -0.4293 0.075 Uiso 1 1 calc R U . . .
C65 C 0.3838(3) -0.5274(3) -0.6601(2) 0.0806(14) Uani 1 1 d . . . . .
H65A H 0.3924 -0.4589 -0.6418 0.121 Uiso 1 1 calc R U . . .
H65B H 0.3404 -0.5437 -0.6984 0.121 Uiso 1 1 calc R U . . .
H65C H 0.4455 -0.5413 -0.6708 0.121 Uiso 1 1 calc R U . . .
C66 C 0.0481(2) -0.8107(2) -0.32990(14) 0.0279(7) Uani 1 1 d . . . . .
C67 C 0.0854(2) -0.8012(2) -0.26790(14) 0.0301(7) Uani 1 1 d . . . . .
C68 C 0.0269(2) -0.7860(2) -0.21907(15) 0.0342(8) Uani 1 1 d . . . . .
H68A H 0.0517 -0.7796 -0.1768 0.041 Uiso 1 1 calc R U . . .
C69 C -0.0670(2) -0.7797(2) -0.23021(15) 0.0359(8) Uani 1 1 d . . . . .
C70 C -0.1026(2) -0.7910(2) -0.29220(15) 0.0339(8) Uani 1 1 d . . . . .
H70A H -0.1669 -0.7879 -0.3004 0.041 Uiso 1 1 calc R U . . .
C71 C -0.0471(2) -0.8067(2) -0.34287(14) 0.0320(7) Uani 1 1 d . . . . .
C72 C -0.0887(2) -0.8198(2) -0.40947(15) 0.0450(9) Uani 1 1 d . . . . .
H72A H -0.1486 -0.7983 -0.4090 0.068 Uiso 1 1 calc R U . . .
H72B H -0.1008 -0.8878 -0.4297 0.068 Uiso 1 1 calc R U . . .
H72C H -0.0438 -0.7817 -0.4332 0.068 Uiso 1 1 calc R U . . .
C73 C 0.1865(2) -0.8072(2) -0.25437(15) 0.0405(8) Uani 1 1 d . . . . .
H73A H 0.1981 -0.8660 -0.2802 0.061 Uiso 1 1 calc R U . . .
H73B H 0.1974 -0.8086 -0.2095 0.061 Uiso 1 1 calc R U . . .
H73C H 0.2298 -0.7511 -0.2645 0.061 Uiso 1 1 calc R U . . .
C74 C -0.1272(2) -0.7584(3) -0.17567(16) 0.0503(9) Uani 1 1 d . . . . .
H74A H -0.1026 -0.7782 -0.1385 0.075 Uiso 1 1 calc R U . . .
H74B H -0.1932 -0.7938 -0.1874 0.075 Uiso 1 1 calc R U . . .
H74C H -0.1249 -0.6892 -0.1658 0.075 Uiso 1 1 calc R U . . .
O4 O 0.1157(10) -0.2537(11) -0.2309(6) 0.033(2) Uani 0.521(14) 1 d . . P A 1
C75 C 0.3061(5) -0.0796(6) -0.1270(5) 0.038(2) Uiso 0.521(14) 1 d . . P A 1
H75A H 0.3392 -0.0588 -0.1627 0.057 Uiso 0.521(14) 1 calc R U P A 1
H75B H 0.3520 -0.0922 -0.0969 0.057 Uiso 0.521(14) 1 calc R U P A 1
H75C H 0.2763 -0.0289 -0.1060 0.057 Uiso 0.521(14) 1 calc R U P A 1
C76 C 0.2094(8) -0.2152(8) -0.0942(5) 0.048(2) Uani 0.521(14) 1 d . . P A 1
H76A H 0.1580 -0.2730 -0.1064 0.073 Uiso 0.521(14) 1 calc R U P A 1
H76B H 0.1894 -0.1696 -0.0609 0.073 Uiso 0.521(14) 1 calc R U P A 1
H76C H 0.2664 -0.2328 -0.0785 0.073 Uiso 0.521(14) 1 calc R U P A 1
C77 C 0.2312(12) -0.1696(12) -0.1506(6) 0.020(2) Uani 0.521(14) 1 d . . P A 1
C78 C 0.0614(5) -0.1444(7) -0.1470(5) 0.057(3) Uani 0.521(14) 1 d . . P A 1
H78A H 0.0446 -0.1994 -0.1259 0.086 Uiso 0.521(14) 1 calc R U P A 1
H78B H 0.0061 -0.1409 -0.1733 0.086 Uiso 0.521(14) 1 calc R U P A 1
H78C H 0.0811 -0.0851 -0.1152 0.086 Uiso 0.521(14) 1 calc R U P A 1
C79 C 0.1615(10) -0.0831(9) -0.2294(6) 0.066(4) Uani 0.521(14) 1 d . . P A 1
H79A H 0.1765 -0.0184 -0.2030 0.099 Uiso 0.521(14) 1 calc R U P A 1
H79B H 0.1051 -0.0903 -0.2580 0.099 Uiso 0.521(14) 1 calc R U P A 1
H79C H 0.2156 -0.0926 -0.2541 0.099 Uiso 0.521(14) 1 calc R U P A 1
C80 C 0.1419(8) -0.1567(8) -0.1878(5) 0.031(2) Uani 0.521(14) 1 d . . P A 1
O4A O 0.1140(12) -0.2425(12) -0.2530(7) 0.043(3) Uani 0.479(14) 1 d . . P A 2
C75A C 0.3007(6) -0.0699(7) -0.1462(5) 0.043(3) Uiso 0.479(14) 1 d . . P A 2
H75D H 0.3343 -0.0525 -0.1825 0.065 Uiso 0.479(14) 1 calc R U P A 2
H75E H 0.3448 -0.0864 -0.1167 0.065 Uiso 0.479(14) 1 calc R U P A 2
H75F H 0.2763 -0.0154 -0.1248 0.065 Uiso 0.479(14) 1 calc R U P A 2
C76A C 0.1662(12) -0.1933(9) -0.1115(7) 0.079(4) Uani 0.479(14) 1 d . . P A 2
H76D H 0.1128 -0.2478 -0.1278 0.118 Uiso 0.479(14) 1 calc R U P A 2
H76E H 0.1423 -0.1412 -0.0863 0.118 Uiso 0.479(14) 1 calc R U P A 2
H76F H 0.2115 -0.2136 -0.0851 0.118 Uiso 0.479(14) 1 calc R U P A 2
C77A C 0.2177(15) -0.1564(14) -0.1688(8) 0.038(4) Uani 0.479(14) 1 d . . P A 2
C78A C 0.0643(6) -0.1077(8) -0.1978(9) 0.090(7) Uani 0.479(14) 1 d . . P A 2
H78D H 0.0869 -0.0405 -0.1763 0.135 Uiso 0.479(14) 1 calc R U P A 2
H78E H 0.0302 -0.1450 -0.1688 0.135 Uiso 0.479(14) 1 calc R U P A 2
H78F H 0.0215 -0.1110 -0.2348 0.135 Uiso 0.479(14) 1 calc R U P A 2
C79A C 0.2018(9) -0.0890(9) -0.2626(8) 0.070(4) Uani 0.479(14) 1 d . . P A 2
H79D H 0.2133 -0.0207 -0.2430 0.106 Uiso 0.479(14) 1 calc R U P A 2
H79E H 0.1634 -0.1006 -0.3028 0.106 Uiso 0.479(14) 1 calc R U P A 2
H79F H 0.2627 -0.1068 -0.2704 0.106 Uiso 0.479(14) 1 calc R U P A 2
C80A C 0.1489(9) -0.1490(10) -0.2190(8) 0.044(4) Uani 0.479(14) 1 d . . P A 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
Zn1 N3 1.952(2) . ?
Zn1 N4 1.957(2) . ?
Zn1 N2 2.097(2) . ?
Zn1 N1 2.098(2) . ?
Zn2 N7 1.945(2) . ?
Zn2 N8 1.955(2) . ?
Zn2 N6 2.101(2) . ?
Zn2 N5 2.106(2) . ?
O1 B1 1.376(4) . ?
O1 C37 1.454(4) . ?
O2 B1 1.397(4) . ?
O2 C40 1.448(3) . ?
O3 B2 1.376(4) . ?
O3 C77 1.428(17) . ?
O3 C77A 1.50(2) . ?
N1 C1 1.340(4) . ?
N1 C11 1.350(3) . ?
N2 C9 1.336(4) . ?
N2 C10 1.338(3) . ?
N3 C13 1.334(3) . ?
N3 C17 1.433(4) . ?
N4 C15 1.332(4) . ?
N4 C26 1.435(4) . ?
N5 C49 1.333(4) . ?
N5 C50 1.344(3) . ?
N6 C41 1.337(4) . ?
N6 C51 1.345(3) . ?
N7 C53 1.332(3) . ?
N7 C57 1.441(4) . ?
N8 C55 1.325(3) . ?
N8 C66 1.447(4) . ?
B1 C5 1.504(4) . ?
B2 O4 1.334(16) . ?
B2 O4A 1.488(16) . ?
B2 C45 1.502(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.403(4) . ?
C4 C11 1.421(4) . ?
C4 C5 1.447(4) . ?
C5 C6 1.439(4) . ?
C6 C7 1.395(4) . ?
C6 C10 1.423(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.405(4) . ?
C10 C11 1.411(4) . ?
C12 C13 1.511(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.408(4) . ?
C15 C16 1.515(4) . ?
C17 C18 1.397(4) . ?
C17 C22 1.402(4) . ?
C18 C19 1.386(4) . ?
C18 C24 1.517(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.382(4) . ?
C20 C25 1.512(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.503(4) . ?
C26 C27 1.393(4) . ?
C26 C31 1.399(4) . ?
C27 C28 1.398(4) . ?
C27 C32 1.514(4) . ?
C28 C29 1.398(5) . ?
C29 C30 1.375(5) . ?
C29 C34 1.505(5) . ?
C30 C31 1.395(5) . ?
C31 C33 1.506(5) . ?
C35 C37 1.473(5) . ?
C36 C37 1.568(6) . ?
C37 C40 1.535(5) . ?
C38 C40 1.507(5) . ?
C39 C40 1.523(5) . ?
C41 C42 1.396(4) . ?
C42 C43 1.377(4) . ?
C43 C44 1.408(4) . ?
C44 C51 1.425(4) . ?
C44 C45 1.431(4) . ?
C45 C46 1.438(4) . ?
C46 C47 1.403(4) . ?
C46 C50 1.422(4) . ?
C47 C48 1.374(4) . ?
C48 C49 1.396(4) . ?
C50 C51 1.402(4) . ?
C52 C53 1.518(4) . ?
C53 C54 1.400(4) . ?
C54 C55 1.400(4) . ?
C55 C56 1.510(4) . ?
C57 C58 1.401(4) . ?
C57 C62 1.407(4) . ?
C58 C59 1.379(4) . ?
C58 C63 1.503(4) . ?
C59 C60 1.388(5) . ?
C60 C61 1.386(5) . ?
C60 C65 1.526(5) . ?
C61 C62 1.386(4) . ?
C62 C64 1.510(4) . ?
C66 C67 1.397(4) . ?
C66 C71 1.407(4) . ?
C67 C68 1.388(4) . ?
C67 C73 1.502(4) . ?
C68 C69 1.392(4) . ?
C69 C70 1.385(4) . ?
C69 C74 1.514(4) . ?
C70 C71 1.392(4) . ?
C71 C72 1.502(4) . ?
O4 C80 1.503(19) . ?
C75 C77 1.500(19) . ?
C76 C77 1.500(16) . ?
C77 C80 1.558(14) . ?
C78 C80 1.502(13) . ?
C79 C80 1.507(15) . ?
O4A C80A 1.40(2) . ?
C75A C77A 1.53(2) . ?
C76A C77A 1.58(2) . ?
C77A C80A 1.479(16) . ?
C78A C80A 1.519(15) . ?
C79A C80A 1.514(18) . ?

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
N3 Zn1 N4 99.53(10) . . ?
N3 Zn1 N2 118.44(9) . . ?
N4 Zn1 N2 117.37(9) . . ?
N3 Zn1 N1 118.63(10) . . ?
N4 Zn1 N1 116.84(10) . . ?
N2 Zn1 N1 87.45(9) . . ?
N7 Zn2 N8 99.15(10) . . ?
N7 Zn2 N6 122.40(10) . . ?
N8 Zn2 N6 113.15(10) . . ?
N7 Zn2 N5 119.48(10) . . ?
N8 Zn2 N5 116.60(10) . . ?
N6 Zn2 N5 87.36(9) . . ?
B1 O1 C37 107.0(3) . . ?
B1 O2 C40 107.7(2) . . ?
B2 O3 C77 113.0(7) . . ?
B2 O3 C77A 100.5(7) . . ?
C1 N1 C11 115.0(3) . . ?
C1 N1 Zn1 142.4(2) . . ?
C11 N1 Zn1 102.55(18) . . ?
C9 N2 C10 115.3(2) . . ?
C9 N2 Zn1 142.0(2) . . ?
C10 N2 Zn1 102.69(17) . . ?
C13 N3 C17 119.2(2) . . ?
C13 N3 Zn1 119.9(2) . . ?
C17 N3 Zn1 120.67(17) . . ?
C15 N4 C26 120.5(2) . . ?
C15 N4 Zn1 120.7(2) . . ?
C26 N4 Zn1 118.67(18) . . ?
C49 N5 C50 115.4(3) . . ?
C49 N5 Zn2 142.3(2) . . ?
C50 N5 Zn2 102.23(18) . . ?
C41 N6 C51 115.3(2) . . ?
C41 N6 Zn2 142.6(2) . . ?
C51 N6 Zn2 102.08(17) . . ?
C53 N7 C57 119.0(2) . . ?
C53 N7 Zn2 120.8(2) . . ?
C57 N7 Zn2 120.06(18) . . ?
C55 N8 C66 119.5(2) . . ?
C55 N8 Zn2 121.1(2) . . ?
C66 N8 Zn2 119.30(18) . . ?
O1 B1 O2 111.4(3) . . ?
O1 B1 C5 126.0(3) . . ?
O2 B1 C5 122.6(3) . . ?
O4 B2 O3 106.9(6) . . ?
O3 B2 O4A 114.8(7) . . ?
O4 B2 C45 126.0(7) . . ?
O3 B2 C45 126.1(3) . . ?
O4A B2 C45 118.4(7) . . ?
N1 C1 C2 122.1(3) . . ?
C1 C2 C3 122.3(3) . . ?
C2 C3 C4 117.8(3) . . ?
C3 C4 C11 114.8(3) . . ?
C3 C4 C5 136.5(3) . . ?
C11 C4 C5 108.6(2) . . ?
C6 C5 C4 105.5(2) . . ?
C6 C5 B1 126.5(3) . . ?
C4 C5 B1 128.0(3) . . ?
C7 C6 C10 114.1(3) . . ?
C7 C6 C5 136.4(3) . . ?
C10 C6 C5 109.5(2) . . ?
C8 C7 C6 118.6(3) . . ?
C7 C8 C9 122.2(3) . . ?
N2 C9 C8 121.3(3) . . ?
N2 C10 C11 123.9(2) . . ?
N2 C10 C6 128.5(3) . . ?
C11 C10 C6 107.6(2) . . ?
N1 C11 C10 123.3(3) . . ?
N1 C11 C4 127.9(3) . . ?
C10 C11 C4 108.8(2) . . ?
N3 C13 C14 124.9(3) . . ?
N3 C13 C12 118.0(3) . . ?
C14 C13 C12 117.1(3) . . ?
C13 C14 C15 130.3(3) . . ?
N4 C15 C14 123.6(3) . . ?
N4 C15 C16 119.0(3) . . ?
C14 C15 C16 117.4(3) . . ?
C18 C17 C22 120.6(3) . . ?
C18 C17 N3 119.4(3) . . ?
C22 C17 N3 120.1(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C24 120.6(3) . . ?
C17 C18 C24 120.5(3) . . ?
C18 C19 C20 121.8(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C25 121.3(3) . . ?
C19 C20 C25 120.7(3) . . ?
C20 C21 C22 122.3(3) . . ?
C21 C22 C17 118.4(3) . . ?
C21 C22 C23 121.0(3) . . ?
C17 C22 C23 120.6(3) . . ?
C27 C26 C31 120.5(3) . . ?
C27 C26 N4 120.3(3) . . ?
C31 C26 N4 119.0(3) . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 C32 120.7(3) . . ?
C28 C27 C32 120.0(3) . . ?
C29 C28 C27 120.9(3) . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 C34 121.3(3) . . ?
C28 C29 C34 120.0(4) . . ?
C29 C30 C31 122.1(3) . . ?
C30 C31 C26 118.6(3) . . ?
C30 C31 C33 120.4(3) . . ?
C26 C31 C33 121.0(3) . . ?
O1 C37 C35 109.7(3) . . ?
O1 C37 C40 103.6(3) . . ?
C35 C37 C40 118.8(3) . . ?
O1 C37 C36 106.0(3) . . ?
C35 C37 C36 107.2(4) . . ?
C40 C37 C36 110.8(4) . . ?
O2 C40 C38 109.3(3) . . ?
O2 C40 C39 106.5(3) . . ?
C38 C40 C39 108.6(3) . . ?
O2 C40 C37 102.6(2) . . ?
C38 C40 C37 116.2(3) . . ?
C39 C40 C37 113.0(3) . . ?
N6 C41 C42 121.9(3) . . ?
C43 C42 C41 122.3(3) . . ?
C42 C43 C44 118.3(3) . . ?
C43 C44 C51 114.3(3) . . ?
C43 C44 C45 136.2(3) . . ?
C51 C44 C45 109.5(2) . . ?
C44 C45 C46 105.3(2) . . ?
C44 C45 B2 126.9(3) . . ?
C46 C45 B2 127.6(3) . . ?
C47 C46 C50 114.1(3) . . ?
C47 C46 C45 136.8(3) . . ?
C50 C46 C45 109.1(2) . . ?
C48 C47 C46 118.5(3) . . ?
C47 C48 C49 122.5(3) . . ?
N5 C49 C48 121.5(3) . . ?
N5 C50 C51 123.8(3) . . ?
N5 C50 C46 128.0(3) . . ?
C51 C50 C46 108.2(2) . . ?
N6 C51 C50 124.3(3) . . ?
N6 C51 C44 127.9(3) . . ?
C50 C51 C44 107.8(2) . . ?
N7 C53 C54 123.8(3) . . ?
N7 C53 C52 119.2(3) . . ?
C54 C53 C52 116.9(3) . . ?
C53 C54 C55 130.7(3) . . ?
N8 C55 C54 123.6(3) . . ?
N8 C55 C56 119.4(3) . . ?
C54 C55 C56 117.0(3) . . ?
C58 C57 C62 120.5(3) . . ?
C58 C57 N7 119.1(3) . . ?
C62 C57 N7 120.4(3) . . ?
C59 C58 C57 118.6(3) . . ?
C59 C58 C63 120.9(3) . . ?
C57 C58 C63 120.4(3) . . ?
C58 C59 C60 122.5(3) . . ?
C61 C60 C59 117.7(3) . . ?
C61 C60 C65 120.7(3) . . ?
C59 C60 C65 121.5(3) . . ?
C62 C61 C60 122.4(3) . . ?
C61 C62 C57 118.3(3) . . ?
C61 C62 C64 121.0(3) . . ?
C57 C62 C64 120.7(3) . . ?
C67 C66 C71 120.9(3) . . ?
C67 C66 N8 119.7(3) . . ?
C71 C66 N8 119.3(3) . . ?
C68 C67 C66 118.5(3) . . ?
C68 C67 C73 120.8(3) . . ?
C66 C67 C73 120.7(3) . . ?
C67 C68 C69 122.0(3) . . ?
C70 C69 C68 118.3(3) . . ?
C70 C69 C74 121.1(3) . . ?
C68 C69 C74 120.6(3) . . ?
C69 C70 C71 122.0(3) . . ?
C70 C71 C66 118.3(3) . . ?
C70 C71 C72 120.4(3) . . ?
C66 C71 C72 121.4(3) . . ?
B2 O4 C80 111.1(10) . . ?
O3 C77 C75 112.7(12) . . ?
O3 C77 C76 107.8(10) . . ?
C75 C77 C76 105.8(10) . . ?
O3 C77 C80 100.5(10) . . ?
C75 C77 C80 115.7(10) . . ?
C76 C77 C80 114.3(12) . . ?
C78 C80 O4 109.1(10) . . ?
C78 C80 C79 112.3(9) . . ?
O4 C80 C79 106.9(8) . . ?
C78 C80 C77 113.2(9) . . ?
O4 C80 C77 99.0(11) . . ?
C79 C80 C77 115.2(10) . . ?
C80A O4A B2 102.5(11) . . ?
C80A C77A O3 105.7(12) . . ?
C80A C77A C75A 117.4(12) . . ?
O3 C77A C75A 104.9(13) . . ?
C80A C77A C76A 111.9(14) . . ?
O3 C77A C76A 103.8(11) . . ?
C75A C77A C76A 111.7(12) . . ?
O4A C80A C77A 106.1(13) . . ?
O4A C80A C79A 108.5(10) . . ?
C77A C80A C79A 108.6(12) . . ?
O4A C80A C78A 108.0(12) . . ?
C77A C80A C78A 116.9(13) . . ?
C79A C80A C78A 108.5(12) . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.063

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.113 -0.001 0.294 18 2 ' '
2 0.500 1.000 0.500 432 101 ' '
3 0.500 1.000 0.000 381 96 ' '
4 0.887 0.001 0.706 18 2 ' '
_platon_squeeze_details          
;
;

_vrf_PLAT201_2b                  
;
RESPONSE: The isotropic carbon is involved in a 52:48 two-site disordering. 
It cannot be refined anisotropically with the data set collected.
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 1437477'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H47 B N4 O4 Zn'
_chemical_formula_weight         736.00

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   15.0418(7)
_cell_length_b                   21.3952(11)
_cell_length_c                   28.2235(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9083.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34255
_cell_measurement_theta_min      1.443
_cell_measurement_theta_max      27.491

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with graphite monochromator'
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi scan and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34255
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10394
_reflns_number_gt                4992
_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       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_cell_refinement       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_reduction        
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 version 2.02 and POV-Ray version 3.62'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'

_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)+(0.1069P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10394
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 1.01713(3) 0.18841(2) 0.78975(2) 0.03004(17) Uani 1 1 d . . . . .
O2 O 0.6370(3) 0.3752(2) 0.82430(14) 0.0694(13) Uani 1 1 d . . . . .
O1 O 0.6245(2) 0.3033(2) 0.88213(13) 0.0644(12) Uani 1 1 d . . . . .
N3 N 1.1260(2) 0.20976(17) 0.82227(12) 0.0295(8) Uani 1 1 d . . . . .
N4 N 1.0624(2) 0.12536(17) 0.74644(12) 0.0307(9) Uani 1 1 d . . . . .
N1 N 0.9423(2) 0.26311(17) 0.76261(12) 0.0295(8) Uani 1 1 d . . . . .
C6 C 0.8697(3) 0.2646(2) 0.79060(15) 0.0304(10) Uani 1 1 d . . . . .
C7 C 0.8544(3) 0.2194(2) 0.82685(15) 0.0291(10) Uani 1 1 d . . . . .
N2 N 0.9092(2) 0.17221(16) 0.83538(12) 0.0275(8) Uani 1 1 d . . . . .
C9 C 0.8838(3) 0.1351(2) 0.87208(17) 0.0389(12) Uani 1 1 d . . . . .
H5 H 0.9194 0.1002 0.8804 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8083(3) 0.1472(3) 0.89707(19) 0.0490(14) Uani 1 1 d . . . . .
H6 H 0.7936 0.1202 0.9226 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7517(3) 0.1967(3) 0.88734(17) 0.0469(14) Uani 1 1 d . . . . .
H7 H 0.6993 0.2033 0.9054 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7745(3) 0.2368(2) 0.84965(14) 0.0320(11) Uani 1 1 d . . . . .
C13 C 0.7397(3) 0.2918(2) 0.82827(16) 0.0387(12) Uani 1 1 d . . . . .
C14 C 0.8010(3) 0.3088(2) 0.79119(15) 0.0372(11) Uani 1 1 d . . . . .
C15 C 0.8115(4) 0.3584(2) 0.75852(17) 0.0454(13) Uani 1 1 d . . . . .
H10 H 0.7692 0.3914 0.7567 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8836(4) 0.3573(2) 0.73005(18) 0.0450(13) Uani 1 1 d . . . . .
H9 H 0.8903 0.3899 0.7075 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9489(3) 0.3112(2) 0.73180(16) 0.0367(11) Uani 1 1 d . . . . .
H8 H 0.9986 0.3137 0.7111 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6651(3) 0.3281(3) 0.8418(2) 0.0543(15) Uani 1 1 d . . . . .
B1 B 0.5515(4) 0.3310(3) 0.90277(19) 0.0405(14) Uani 1 1 d . . . . .
C24 C 0.3257(4) 0.3670(3) 0.9070(2) 0.080(2) Uani 1 1 d . . . . .
H24D H 0.3062 0.3871 0.8784 0.120 Uiso 0.538(4) 1 d R U P A 1
H24E H 0.3180 0.3227 0.9041 0.120 Uiso 0.538(4) 1 d R U P A 1
H24F H 0.2913 0.3822 0.9332 0.120 Uiso 0.538(4) 1 d R U P A 1
H24A H 0.2880 0.3326 0.8984 0.120 Uiso 0.462(4) 1 d R U P A 2
H24B H 0.2940 0.3947 0.9277 0.120 Uiso 0.462(4) 1 d R U P A 2
H24C H 0.3431 0.3893 0.8789 0.120 Uiso 0.462(4) 1 d R U P A 2
C27 C 1.1216(3) 0.2421(2) 0.86776(16) 0.0326(11) Uani 1 1 d . . . . .
C28 C 1.1287(3) 0.2062(2) 0.90918(17) 0.0379(12) Uani 1 1 d . . . . .
C29 C 1.1219(3) 0.2368(3) 0.95197(18) 0.0499(14) Uani 1 1 d . . . . .
H32 H 1.1293 0.2132 0.9802 0.060 Uiso 1 1 calc R U . . .
C30 C 1.1047(4) 0.3006(3) 0.95594(18) 0.0494(14) Uani 1 1 d . . . . .
C31 C 1.0988(5) 0.3319(4) 1.0033(2) 0.083(2) Uani 1 1 d . . . . .
H26 H 1.0641 0.3057 1.0250 0.124 Uiso 1 1 calc R U . . .
H27 H 1.0698 0.3726 0.9999 0.124 Uiso 1 1 calc R U . . .
H25 H 1.1588 0.3377 1.0162 0.124 Uiso 1 1 calc R U . . .
C32 C 1.0995(3) 0.3339(3) 0.91391(18) 0.0463(13) Uani 1 1 d . . . . .
H28 H 1.0899 0.3777 0.9154 0.056 Uiso 1 1 calc R U . . .
C33 C 1.1076(3) 0.3060(2) 0.86992(16) 0.0366(11) Uani 1 1 d . . . . .
C34 C 1.1039(4) 0.3451(2) 0.82548(19) 0.0514(14) Uani 1 1 d . . . . .
H31 H 1.1564 0.3366 0.8060 0.077 Uiso 1 1 calc R U . . .
H30 H 1.1026 0.3895 0.8340 0.077 Uiso 1 1 calc R U . . .
H29 H 1.0501 0.3347 0.8075 0.077 Uiso 1 1 calc R U . . .
C35 C 1.1425(4) 0.1355(2) 0.90696(18) 0.0487(14) Uani 1 1 d . . . . .
H33 H 1.1325 0.1174 0.9384 0.073 Uiso 1 1 calc R U . . .
H34 H 1.2034 0.1265 0.8967 0.073 Uiso 1 1 calc R U . . .
H35 H 1.1004 0.1173 0.8843 0.073 Uiso 1 1 calc R U . . .
C36 C 1.2042(3) 0.1914(2) 0.80558(16) 0.0322(10) Uani 1 1 d . . . . .
C37 C 1.2878(3) 0.2160(2) 0.82745(18) 0.0431(12) Uani 1 1 d . . . . .
H36 H 1.2841 0.2616 0.8300 0.065 Uiso 1 1 calc R U . . .
H38 H 1.3387 0.2047 0.8076 0.065 Uiso 1 1 calc R U . . .
H37 H 1.2953 0.1979 0.8591 0.065 Uiso 1 1 calc R U . . .
C38 C 1.2139(3) 0.1500(2) 0.76821(16) 0.0348(11) Uani 1 1 d . . . . .
H39 H 1.2735 0.1434 0.7583 0.042 Uiso 1 1 calc R U . . .
C39 C 1.1506(3) 0.1164(2) 0.74275(16) 0.0351(11) Uani 1 1 d . . . . .
C40 C 0.9997(3) 0.0895(2) 0.72095(16) 0.0338(11) Uani 1 1 d . . . . .
C41 C 0.9574(3) 0.0385(2) 0.74201(18) 0.0405(12) Uani 1 1 d . . . . .
C42 C 0.8892(4) 0.0083(2) 0.72044(19) 0.0477(14) Uani 1 1 d . . . . .
H47 H 0.8615 -0.0258 0.7361 0.057 Uiso 1 1 calc R U . . .
C43 C 0.8601(4) 0.0258(2) 0.6771(2) 0.0572(16) Uani 1 1 d . . . . .
C44 C 0.9049(4) 0.0750(3) 0.65347(19) 0.0525(14) Uani 1 1 d . . . . .
H40 H 0.8875 0.0859 0.6222 0.063 Uiso 1 1 calc R U . . .
C45 C 0.9740(3) 0.1079(2) 0.67498(18) 0.0450(13) Uani 1 1 d . . . . .
C46 C 1.0183(4) 0.1615(3) 0.65019(19) 0.0558(15) Uani 1 1 d . . . . .
H41 H 0.9898 0.1684 0.6194 0.084 Uiso 1 1 calc R U . . .
H42 H 1.0813 0.1518 0.6454 0.084 Uiso 1 1 calc R U . . .
H43 H 1.0128 0.1993 0.6696 0.084 Uiso 1 1 calc R U . . .
C47 C 0.7820(4) -0.0038(3) 0.6512(3) 0.090(2) Uani 1 1 d . . . . .
H45 H 0.8008 -0.0434 0.6370 0.135 Uiso 1 1 calc R U . . .
H46 H 0.7613 0.0246 0.6263 0.135 Uiso 1 1 calc R U . . .
H44 H 0.7335 -0.0115 0.6737 0.135 Uiso 1 1 calc R U . . .
C48 C 0.9893(4) 0.0159(2) 0.79080(18) 0.0529(14) Uani 1 1 d . . . . .
H48 H 0.9597 -0.0235 0.7987 0.079 Uiso 1 1 calc R U . . .
H49 H 0.9748 0.0474 0.8148 0.079 Uiso 1 1 calc R U . . .
H50 H 1.0538 0.0094 0.7900 0.079 Uiso 1 1 calc R U . . .
C49 C 1.1824(3) 0.0666(3) 0.70848(18) 0.0500(14) Uani 1 1 d . . . . .
H51 H 1.1545 0.0265 0.7164 0.075 Uiso 1 1 calc R U . . .
H53 H 1.2472 0.0625 0.7108 0.075 Uiso 1 1 calc R U . . .
H52 H 1.1662 0.0785 0.6761 0.075 Uiso 1 1 calc R U . . .
O3A O 0.5491(6) 0.3367(5) 0.9507(3) 0.046(2) Uani 0.538(4) 1 d . . P A 1
O4A O 0.4797(5) 0.3547(4) 0.8791(2) 0.0529(16) Uani 0.538(4) 1 d . . P A 1
C19 C 0.4182(11) 0.2888(14) 0.9750(12) 0.066(4) Uani 0.538(4) 1 d . . P A 1
H19A H 0.4476 0.2743 1.0040 0.099 Uiso 0.538(4) 1 calc R U P A 1
H19B H 0.4280 0.2582 0.9496 0.099 Uiso 0.538(4) 1 calc R U P A 1
H19C H 0.3543 0.2932 0.9808 0.099 Uiso 0.538(4) 1 calc R U P A 1
C20 C 0.465(7) 0.405(4) 1.002(3) 0.085(6) Uani 0.538(4) 1 d . . P A 1
H20A H 0.4735 0.3847 1.0328 0.127 Uiso 0.538(4) 1 calc R U P A 1
H20B H 0.4101 0.4296 1.0025 0.127 Uiso 0.538(4) 1 calc R U P A 1
H20C H 0.5154 0.4316 0.9946 0.127 Uiso 0.538(4) 1 calc R U P A 1
C22 C 0.4220(6) 0.3812(5) 0.9153(3) 0.0373(18) Uani 0.538(4) 1 d . . P A 1
C23 C 0.4559(6) 0.3502(5) 0.9607(4) 0.044(2) Uani 0.538(4) 1 d . . P A 1
C25 C 0.441(5) 0.450(4) 0.915(3) 0.076(9) Uani 0.538(4) 1 d . . P A 1
H25A H 0.4174 0.4686 0.8854 0.114 Uiso 0.538(4) 1 calc R U P A 1
H25B H 0.5051 0.4573 0.9163 0.114 Uiso 0.538(4) 1 calc R U P A 1
H25C H 0.4120 0.4702 0.9420 0.114 Uiso 0.538(4) 1 calc R U P A 1
C19A C 0.460(6) 0.453(4) 0.917(3) 0.076(9) Uani 0.462(4) 1 d . . P A 2
H19D H 0.4621 0.4412 0.8831 0.114 Uiso 0.462(4) 1 calc R U P A 2
H19E H 0.5075 0.4832 0.9233 0.114 Uiso 0.462(4) 1 calc R U P A 2
H19F H 0.4022 0.4726 0.9235 0.114 Uiso 0.462(4) 1 calc R U P A 2
C20A C 0.454(8) 0.400(5) 1.003(4) 0.085(6) Uani 0.462(4) 1 d . . P A 2
H20D H 0.4443 0.3582 1.0159 0.127 Uiso 0.462(4) 1 calc R U P A 2
H20E H 0.4018 0.4261 1.0086 0.127 Uiso 0.462(4) 1 calc R U P A 2
H20F H 0.5061 0.4190 1.0184 0.127 Uiso 0.462(4) 1 calc R U P A 2
C23A C 0.4719(7) 0.3951(6) 0.9477(4) 0.044(2) Uani 0.462(4) 1 d . . P A 2
C22A C 0.4100(8) 0.3405(6) 0.9342(4) 0.0373(18) Uani 0.462(4) 1 d . . P A 2
C25A C 0.3897(14) 0.2935(17) 0.9679(13) 0.066(4) Uani 0.462(4) 1 d . . P A 2
H25D H 0.4446 0.2795 0.9833 0.099 Uiso 0.462(4) 1 calc R U P A 2
H25E H 0.3615 0.2580 0.9519 0.099 Uiso 0.462(4) 1 calc R U P A 2
H25F H 0.3490 0.3104 0.9918 0.099 Uiso 0.462(4) 1 calc R U P A 2
O3 O 0.5598(8) 0.3661(5) 0.9382(4) 0.046(2) Uani 0.462(4) 1 d . . P A 2
O4 O 0.4592(5) 0.3103(4) 0.8953(3) 0.0529(16) Uani 0.462(4) 1 d . . P A 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
Zn1 N3 1.932(3) . ?
Zn1 N4 1.944(3) . ?
Zn1 N1 2.099(4) . ?
Zn1 N2 2.102(3) . ?
O2 C18 1.200(7) . ?
O1 B1 1.377(6) . ?
O1 C18 1.396(7) . ?
N3 C36 1.326(5) . ?
N3 C27 1.460(6) . ?
N4 C39 1.344(5) . ?
N4 C40 1.413(6) . ?
N1 C6 1.349(5) . ?
N1 C17 1.351(6) . ?
C6 C14 1.400(6) . ?
C6 C7 1.427(6) . ?
C7 N2 1.325(5) . ?
C7 C12 1.413(6) . ?
N2 C9 1.359(5) . ?
C9 C10 1.361(6) . ?
C9 H5 0.9500 . ?
C10 C11 1.386(7) . ?
C10 H6 0.9500 . ?
C11 C12 1.410(7) . ?
C11 H7 0.9500 . ?
C12 C13 1.422(6) . ?
C13 C18 1.417(7) . ?
C13 C14 1.441(7) . ?
C14 C15 1.415(7) . ?
C15 C16 1.351(7) . ?
C15 H10 0.9500 . ?
C16 C17 1.391(7) . ?
C16 H9 0.9500 . ?
C17 H8 0.9500 . ?
B1 O3 1.257(14) . ?
B1 O3A 1.360(11) . ?
B1 O4A 1.367(8) . ?
B1 O4 1.473(10) . ?
C24 C22 1.499(11) . ?
C24 C22A 1.587(13) . ?
C24 H24D 0.9601 . ?
C24 H24E 0.9601 . ?
C24 H24F 0.9598 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9600 . ?
C27 C33 1.384(6) . ?
C27 C28 1.403(6) . ?
C28 C29 1.377(7) . ?
C28 C35 1.528(7) . ?
C29 C30 1.395(7) . ?
C29 H32 0.9500 . ?
C30 C32 1.385(7) . ?
C30 C31 1.498(8) . ?
C31 H26 0.9800 . ?
C31 H27 0.9800 . ?
C31 H25 0.9800 . ?
C32 C33 1.383(7) . ?
C32 H28 0.9500 . ?
C33 C34 1.510(7) . ?
C34 H31 0.9800 . ?
C34 H30 0.9800 . ?
C34 H29 0.9800 . ?
C35 H33 0.9800 . ?
C35 H34 0.9800 . ?
C35 H35 0.9800 . ?
C36 C38 1.385(6) . ?
C36 C37 1.496(6) . ?
C37 H36 0.9800 . ?
C37 H38 0.9800 . ?
C37 H37 0.9800 . ?
C38 C39 1.392(6) . ?
C38 H39 0.9500 . ?
C39 C49 1.517(6) . ?
C40 C41 1.396(7) . ?
C40 C45 1.410(7) . ?
C41 C42 1.356(7) . ?
C41 C48 1.536(7) . ?
C42 C43 1.352(7) . ?
C42 H47 0.9500 . ?
C43 C44 1.418(8) . ?
C43 C47 1.521(8) . ?
C44 C45 1.393(7) . ?
C44 H40 0.9500 . ?
C45 C46 1.500(7) . ?
C46 H41 0.9800 . ?
C46 H42 0.9800 . ?
C46 H43 0.9800 . ?
C47 H45 0.9800 . ?
C47 H46 0.9800 . ?
C47 H44 0.9800 . ?
C48 H48 0.9800 . ?
C48 H49 0.9800 . ?
C48 H50 0.9800 . ?
C49 H51 0.9800 . ?
C49 H53 0.9800 . ?
C49 H52 0.9800 . ?
O3A C23 1.458(13) . ?
O4A C22 1.456(10) . ?
C19 C23 1.49(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.65(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C25 1.51(8) . ?
C22 C23 1.531(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19A C23A 1.53(9) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A C23A 1.58(10) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C23A O3 1.484(15) . ?
C23A C22A 1.543(17) . ?
C22A C25A 1.42(4) . ?
C22A O4 1.472(12) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 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
N3 Zn1 N4 99.53(15) . . ?
N3 Zn1 N1 116.60(15) . . ?
N4 Zn1 N1 119.12(14) . . ?
N3 Zn1 N2 113.77(14) . . ?
N4 Zn1 N2 122.80(14) . . ?
N1 Zn1 N2 86.27(13) . . ?
B1 O1 C18 122.0(4) . . ?
C36 N3 C27 119.5(4) . . ?
C36 N3 Zn1 120.9(3) . . ?
C27 N3 Zn1 119.4(3) . . ?
C39 N4 C40 122.8(4) . . ?
C39 N4 Zn1 119.6(3) . . ?
C40 N4 Zn1 117.6(3) . . ?
C6 N1 C17 114.7(4) . . ?
C6 N1 Zn1 103.8(3) . . ?
C17 N1 Zn1 140.9(3) . . ?
N1 C6 C14 128.4(4) . . ?
N1 C6 C7 122.3(4) . . ?
C14 C6 C7 109.3(4) . . ?
N2 C7 C12 130.3(4) . . ?
N2 C7 C6 123.1(4) . . ?
C12 C7 C6 106.6(4) . . ?
C7 N2 C9 114.1(4) . . ?
C7 N2 Zn1 104.1(3) . . ?
C9 N2 Zn1 141.3(3) . . ?
N2 C9 C10 121.2(5) . . ?
N2 C9 H5 119.4 . . ?
C10 C9 H5 119.4 . . ?
C9 C10 C11 123.7(5) . . ?
C9 C10 H6 118.2 . . ?
C11 C10 H6 118.2 . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 H7 121.1 . . ?
C12 C11 H7 121.1 . . ?
C11 C12 C7 113.0(4) . . ?
C11 C12 C13 137.3(4) . . ?
C7 C12 C13 109.8(4) . . ?
C18 C13 C12 129.1(5) . . ?
C18 C13 C14 124.4(5) . . ?
C12 C13 C14 106.3(4) . . ?
C6 C14 C15 114.6(4) . . ?
C6 C14 C13 108.1(4) . . ?
C15 C14 C13 137.2(4) . . ?
C16 C15 C14 117.6(5) . . ?
C16 C15 H10 121.2 . . ?
C14 C15 H10 121.2 . . ?
C15 C16 C17 124.0(5) . . ?
C15 C16 H9 118.0 . . ?
C17 C16 H9 118.0 . . ?
N1 C17 C16 120.7(5) . . ?
N1 C17 H8 119.6 . . ?
C16 C17 H8 119.6 . . ?
O2 C18 O1 120.1(5) . . ?
O2 C18 C13 128.9(6) . . ?
O1 C18 C13 111.0(5) . . ?
O3A B1 O4A 115.6(6) . . ?
O3 B1 O1 121.0(7) . . ?
O3A B1 O1 118.8(6) . . ?
O4A B1 O1 125.6(5) . . ?
O3 B1 O4 112.8(7) . . ?
O1 B1 O4 124.1(5) . . ?
C22 C24 H24D 109.7 . . ?
C22 C24 H24E 109.3 . . ?
H24D C24 H24E 109.5 . . ?
C22 C24 H24F 109.4 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C22A C24 H24A 108.6 . . ?
C22A C24 H24B 108.8 . . ?
H24A C24 H24B 109.5 . . ?
C22A C24 H24C 111.0 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C27 C28 121.0(4) . . ?
C33 C27 N3 120.9(4) . . ?
C28 C27 N3 118.1(4) . . ?
C29 C28 C27 117.7(5) . . ?
C29 C28 C35 121.1(4) . . ?
C27 C28 C35 121.2(4) . . ?
C28 C29 C30 123.3(5) . . ?
C28 C29 H32 118.3 . . ?
C30 C29 H32 118.3 . . ?
C32 C30 C29 116.4(5) . . ?
C32 C30 C31 122.2(5) . . ?
C29 C30 C31 121.3(5) . . ?
C30 C31 H26 109.5 . . ?
C30 C31 H27 109.5 . . ?
H26 C31 H27 109.5 . . ?
C30 C31 H25 109.5 . . ?
H26 C31 H25 109.5 . . ?
H27 C31 H25 109.5 . . ?
C33 C32 C30 122.8(5) . . ?
C33 C32 H28 118.6 . . ?
C30 C32 H28 118.6 . . ?
C32 C33 C27 118.7(4) . . ?
C32 C33 C34 120.2(4) . . ?
C27 C33 C34 121.1(4) . . ?
C33 C34 H31 109.5 . . ?
C33 C34 H30 109.5 . . ?
H31 C34 H30 109.5 . . ?
C33 C34 H29 109.5 . . ?
H31 C34 H29 109.5 . . ?
H30 C34 H29 109.5 . . ?
C28 C35 H33 109.5 . . ?
C28 C35 H34 109.5 . . ?
H33 C35 H34 109.5 . . ?
C28 C35 H35 109.5 . . ?
H33 C35 H35 109.5 . . ?
H34 C35 H35 109.5 . . ?
N3 C36 C38 123.5(4) . . ?
N3 C36 C37 119.6(4) . . ?
C38 C36 C37 116.8(4) . . ?
C36 C37 H36 109.5 . . ?
C36 C37 H38 109.5 . . ?
H36 C37 H38 109.5 . . ?
C36 C37 H37 109.5 . . ?
H36 C37 H37 109.5 . . ?
H38 C37 H37 109.5 . . ?
C36 C38 C39 130.7(4) . . ?
C36 C38 H39 114.7 . . ?
C39 C38 H39 114.7 . . ?
N4 C39 C38 124.1(4) . . ?
N4 C39 C49 117.5(4) . . ?
C38 C39 C49 118.4(4) . . ?
C41 C40 C45 119.0(4) . . ?
C41 C40 N4 120.8(4) . . ?
C45 C40 N4 120.0(4) . . ?
C42 C41 C40 121.7(5) . . ?
C42 C41 C48 119.3(5) . . ?
C40 C41 C48 119.0(4) . . ?
C43 C42 C41 121.3(5) . . ?
C43 C42 H47 119.3 . . ?
C41 C42 H47 119.3 . . ?
C42 C43 C44 118.5(5) . . ?
C42 C43 C47 124.7(6) . . ?
C44 C43 C47 116.8(6) . . ?
C45 C44 C43 121.6(5) . . ?
C45 C44 H40 119.2 . . ?
C43 C44 H40 119.2 . . ?
C44 C45 C40 117.7(5) . . ?
C44 C45 C46 120.9(5) . . ?
C40 C45 C46 121.4(5) . . ?
C45 C46 H41 109.5 . . ?
C45 C46 H42 109.5 . . ?
H41 C46 H42 109.5 . . ?
C45 C46 H43 109.5 . . ?
H41 C46 H43 109.5 . . ?
H42 C46 H43 109.5 . . ?
C43 C47 H45 109.5 . . ?
C43 C47 H46 109.5 . . ?
H45 C47 H46 109.5 . . ?
C43 C47 H44 109.5 . . ?
H45 C47 H44 109.5 . . ?
H46 C47 H44 109.5 . . ?
C41 C48 H48 109.5 . . ?
C41 C48 H49 109.5 . . ?
H48 C48 H49 109.5 . . ?
C41 C48 H50 109.5 . . ?
H48 C48 H50 109.5 . . ?
H49 C48 H50 109.5 . . ?
C39 C49 H51 109.5 . . ?
C39 C49 H53 109.5 . . ?
H51 C49 H53 109.5 . . ?
C39 C49 H52 109.5 . . ?
H51 C49 H52 109.5 . . ?
H53 C49 H52 109.5 . . ?
B1 O3A C23 103.6(8) . . ?
B1 O4A C22 105.7(6) . . ?
C23 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C23 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 H20A 109.5 . . ?
C23 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C23 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4A C22 C24 112.8(7) . . ?
O4A C22 C25 105(3) . . ?
C24 C22 C25 112(3) . . ?
O4A C22 C23 102.8(7) . . ?
C24 C22 C23 111.4(8) . . ?
C25 C22 C23 112(3) . . ?
O3A C23 C19 104.1(10) . . ?
O3A C23 C22 104.1(7) . . ?
C19 C23 C22 119.0(12) . . ?
O3A C23 C20 101(4) . . ?
C19 C23 C20 118(3) . . ?
C22 C23 C20 108(3) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23A C19A H19D 109.5 . . ?
C23A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C23A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C23A C20A H20D 109.5 . . ?
C23A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C23A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O3 C23A C19A 110(3) . . ?
O3 C23A C22A 100.2(10) . . ?
C19A C23A C22A 114(3) . . ?
O3 C23A C20A 111(5) . . ?
C19A C23A C20A 119(5) . . ?
C22A C23A C20A 101(4) . . ?
C25A C22A O4 107.3(17) . . ?
C25A C22A C23A 120.1(17) . . ?
O4 C22A C23A 102.3(8) . . ?
C25A C22A C24 114.0(11) . . ?
O4 C22A C24 101.5(7) . . ?
C23A C22A C24 109.3(9) . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
B1 O3 C23A 107.7(10) . . ?
B1 O4 C22A 103.6(7) . . ?

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
C17 N1 C6 C14 0.9(7) . . . . ?
Zn1 N1 C6 C14 173.8(4) . . . . ?
C17 N1 C6 C7 -176.7(4) . . . . ?
Zn1 N1 C6 C7 -3.8(5) . . . . ?
N1 C6 C7 N2 -0.9(7) . . . . ?
C14 C6 C7 N2 -178.9(4) . . . . ?
N1 C6 C7 C12 178.1(4) . . . . ?
C14 C6 C7 C12 0.1(5) . . . . ?
C12 C7 N2 C9 -0.2(7) . . . . ?
C6 C7 N2 C9 178.5(4) . . . . ?
C12 C7 N2 Zn1 -173.7(4) . . . . ?
C6 C7 N2 Zn1 5.0(5) . . . . ?
C7 N2 C9 C10 -0.2(6) . . . . ?
Zn1 N2 C9 C10 169.8(4) . . . . ?
N2 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C10 C11 C12 C7 0.2(6) . . . . ?
C10 C11 C12 C13 -178.3(5) . . . . ?
N2 C7 C12 C11 0.1(7) . . . . ?
C6 C7 C12 C11 -178.7(4) . . . . ?
N2 C7 C12 C13 179.0(4) . . . . ?
C6 C7 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C18 3.6(9) . . . . ?
C7 C12 C13 C18 -174.9(5) . . . . ?
C11 C12 C13 C14 178.2(5) . . . . ?
C7 C12 C13 C14 -0.4(5) . . . . ?
N1 C6 C14 C15 -1.4(7) . . . . ?
C7 C6 C14 C15 176.5(4) . . . . ?
N1 C6 C14 C13 -178.1(4) . . . . ?
C7 C6 C14 C13 -0.3(5) . . . . ?
C18 C13 C14 C6 175.2(4) . . . . ?
C12 C13 C14 C6 0.4(5) . . . . ?
C18 C13 C14 C15 -0.4(9) . . . . ?
C12 C13 C14 C15 -175.3(5) . . . . ?
C6 C14 C15 C16 1.6(6) . . . . ?
C13 C14 C15 C16 177.0(5) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C6 N1 C17 C16 -0.7(6) . . . . ?
Zn1 N1 C17 C16 -169.7(4) . . . . ?
C15 C16 C17 N1 1.1(8) . . . . ?
B1 O1 C18 O2 0.7(8) . . . . ?
B1 O1 C18 C13 178.6(5) . . . . ?
C12 C13 C18 O2 178.2(5) . . . . ?
C14 C13 C18 O2 4.5(9) . . . . ?
C12 C13 C18 O1 0.5(7) . . . . ?
C14 C13 C18 O1 -173.1(4) . . . . ?
C18 O1 B1 O3 -98.4(8) . . . . ?
C18 O1 B1 O3A -136.0(7) . . . . ?
C18 O1 B1 O4A 43.3(9) . . . . ?
C18 O1 B1 O4 99.2(8) . . . . ?
C36 N3 C27 C33 104.8(5) . . . . ?
Zn1 N3 C27 C33 -80.2(5) . . . . ?
C36 N3 C27 C28 -77.6(5) . . . . ?
Zn1 N3 C27 C28 97.4(4) . . . . ?
C33 C27 C28 C29 -0.6(7) . . . . ?
N3 C27 C28 C29 -178.2(4) . . . . ?
C33 C27 C28 C35 178.9(4) . . . . ?
N3 C27 C28 C35 1.3(6) . . . . ?
C27 C28 C29 C30 2.9(8) . . . . ?
C35 C28 C29 C30 -176.6(5) . . . . ?
C28 C29 C30 C32 -3.7(8) . . . . ?
C28 C29 C30 C31 -179.4(6) . . . . ?
C29 C30 C32 C33 2.2(8) . . . . ?
C31 C30 C32 C33 177.9(5) . . . . ?
C30 C32 C33 C27 -0.1(8) . . . . ?
C30 C32 C33 C34 -178.3(5) . . . . ?
C28 C27 C33 C32 -0.8(7) . . . . ?
N3 C27 C33 C32 176.8(4) . . . . ?
C28 C27 C33 C34 177.4(4) . . . . ?
N3 C27 C33 C34 -5.1(7) . . . . ?
C27 N3 C36 C38 166.5(4) . . . . ?
Zn1 N3 C36 C38 -8.5(6) . . . . ?
C27 N3 C36 C37 -13.7(6) . . . . ?
Zn1 N3 C36 C37 171.4(3) . . . . ?
N3 C36 C38 C39 -4.6(8) . . . . ?
C37 C36 C38 C39 175.5(5) . . . . ?
C40 N4 C39 C38 -178.4(4) . . . . ?
Zn1 N4 C39 C38 -0.3(6) . . . . ?
C40 N4 C39 C49 1.8(7) . . . . ?
Zn1 N4 C39 C49 179.9(3) . . . . ?
C36 C38 C39 N4 9.7(8) . . . . ?
C36 C38 C39 C49 -170.5(5) . . . . ?
C39 N4 C40 C41 97.4(5) . . . . ?
Zn1 N4 C40 C41 -80.8(5) . . . . ?
C39 N4 C40 C45 -87.5(5) . . . . ?
Zn1 N4 C40 C45 94.3(4) . . . . ?
C45 C40 C41 C42 -3.5(7) . . . . ?
N4 C40 C41 C42 171.6(4) . . . . ?
C45 C40 C41 C48 176.3(4) . . . . ?
N4 C40 C41 C48 -8.6(6) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
C48 C41 C42 C43 -178.8(5) . . . . ?
C41 C42 C43 C44 2.8(8) . . . . ?
C41 C42 C43 C47 -177.6(5) . . . . ?
C42 C43 C44 C45 -4.1(8) . . . . ?
C47 C43 C44 C45 176.2(5) . . . . ?
C43 C44 C45 C40 1.6(7) . . . . ?
C43 C44 C45 C46 -177.6(5) . . . . ?
C41 C40 C45 C44 2.1(7) . . . . ?
N4 C40 C45 C44 -173.1(4) . . . . ?
C41 C40 C45 C46 -178.7(4) . . . . ?
N4 C40 C45 C46 6.1(7) . . . . ?
O3 B1 O3A C23 92.5(17) . . . . ?
O4A B1 O3A C23 16.6(10) . . . . ?
O1 B1 O3A C23 -164.1(7) . . . . ?
O4 B1 O3A C23 -27.5(8) . . . . ?
O3 B1 O4A C22 -31.0(9) . . . . ?
O3A B1 O4A C22 1.6(10) . . . . ?
O1 B1 O4A C22 -177.7(7) . . . . ?
O4 B1 O4A C22 77.0(8) . . . . ?
B1 O4A C22 C24 -138.1(8) . . . . ?
B1 O4A C22 C25 99(3) . . . . ?
B1 O4A C22 C23 -18.0(10) . . . . ?
C22A C24 C22 O4A 92.4(11) . . . . ?
C22A C24 C22 C25 -149(3) . . . . ?
C22A C24 C22 C23 -22.6(7) . . . . ?
B1 O3A C23 C19 98.8(15) . . . . ?
B1 O3A C23 C22 -26.5(10) . . . . ?
B1 O3A C23 C20 -139(3) . . . . ?
O4A C22 C23 O3A 27.5(10) . . . . ?
C24 C22 C23 O3A 148.5(8) . . . . ?
C25 C22 C23 O3A -85(3) . . . . ?
O4A C22 C23 C19 -87.7(15) . . . . ?
C24 C22 C23 C19 33.3(16) . . . . ?
C25 C22 C23 C19 160(3) . . . . ?
O4A C22 C23 C20 135(3) . . . . ?
C24 C22 C23 C20 -104(3) . . . . ?
C25 C22 C23 C20 22(5) . . . . ?
O3 C23A C22A C25A 85.1(16) . . . . ?
C19A C23A C22A C25A -158(4) . . . . ?
C20A C23A C22A C25A -29(5) . . . . ?
O3 C23A C22A O4 -33.4(11) . . . . ?
C19A C23A C22A O4 84(4) . . . . ?
C20A C23A C22A O4 -147(5) . . . . ?
O3 C23A C22A C24 -140.4(8) . . . . ?
C19A C23A C22A C24 -23(4) . . . . ?
C20A C23A C22A C24 106(5) . . . . ?
C22 C24 C22A C25A 167(2) . . . . ?
C22 C24 C22A O4 -78.2(9) . . . . ?
C22 C24 C22A C23A 29.3(7) . . . . ?
O3A B1 O3 C23A -91.8(17) . . . . ?
O4A B1 O3 C23A 23.8(10) . . . . ?
O1 B1 O3 C23A 172.4(7) . . . . ?
O4 B1 O3 C23A -23.4(10) . . . . ?
C19A C23A O3 B1 -84(4) . . . . ?
C22A C23A O3 B1 35.5(10) . . . . ?
C20A C23A O3 B1 142(4) . . . . ?
O3 B1 O4 C22A 0.2(10) . . . . ?
O3A B1 O4 C22A 30.5(9) . . . . ?
O4A B1 O4 C22A -87.6(9) . . . . ?
O1 B1 O4 C22A 163.9(7) . . . . ?
C25A C22A O4 B1 -105.7(14) . . . . ?
C23A C22A O4 B1 21.6(10) . . . . ?
C24 C22A O4 B1 134.5(7) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.117

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 526 175 ' '
2 0.000 0.000 0.500 526 175 ' '
3 0.500 0.000 0.000 525 176 ' '
4 0.500 0.500 0.500 526 175 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1437503'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 N4 Zn'
_chemical_formula_weight         566.04

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.3090(19)
_cell_length_b                   10.0652(9)
_cell_length_c                   29.168(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.052(4)
_cell_angle_gamma                90
_cell_volume                     5947.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25438
_cell_measurement_theta_min      2.090
_cell_measurement_theta_max      27.510

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.854
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with graphite monochromator'
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi scan and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25438
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6770
_reflns_number_gt                4537
_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       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_cell_refinement       
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_data_reduction        
'Bruker Apex 2 software package version 2014.5.0.0'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 version 2.02 and POV-Ray version 3.62'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'

_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)+(0.0436P)²+0.5169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6770
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn -0.13009(2) 0.38536(3) 0.86461(2) 0.02327(10) Uani 1 1 d . . . . .
N3 N -0.05223(9) 0.3936(2) 0.84250(7) 0.0237(4) Uani 1 1 d . . . . .
C15 C -0.08621(11) 0.1171(2) 0.87254(8) 0.0231(5) Uani 1 1 d . . . . .
C5 C -0.19240(12) 0.6038(2) 0.88257(8) 0.0231(5) Uani 1 1 d . . . . .
N4 N -0.12375(9) 0.20209(19) 0.88744(7) 0.0205(4) Uani 1 1 d . . . . .
C27 C -0.04658(12) 0.6067(3) 0.80249(9) 0.0274(6) Uani 1 1 d . . . . .
N1 N -0.13675(9) 0.5408(2) 0.90882(7) 0.0233(5) Uani 1 1 d . . . . .
C22 C -0.22179(12) 0.1298(2) 0.90815(9) 0.0233(5) Uani 1 1 d . . . . .
C26 C -0.02024(12) 0.5181(2) 0.84077(8) 0.0246(6) Uani 1 1 d . . . . .
N2 N -0.21924(10) 0.4513(2) 0.81532(7) 0.0258(5) Uani 1 1 d . . . . .
C13 C -0.02419(12) 0.2803(3) 0.83542(8) 0.0252(6) Uani 1 1 d . . . . .
C11 C -0.32775(13) 0.6233(3) 0.77388(10) 0.0362(7) Uani 1 1 d . . . . .
H11A H -0.3643 0.6790 0.7588 0.043 Uiso 1 1 calc R U . . .
C19 C -0.14782(13) 0.1227(2) 1.00504(9) 0.0288(6) Uani 1 1 d . . . . .
H19A H -0.1223 0.1196 1.0381 0.035 Uiso 1 1 calc R U . . .
C25 C -0.26242(12) 0.1310(3) 0.85592(9) 0.0330(6) Uani 1 1 d . . . . .
H25A H -0.2622 0.2205 0.8428 0.049 Uiso 1 1 calc R U . . .
H25B H -0.3079 0.1049 0.8529 0.049 Uiso 1 1 calc R U . . .
H25C H -0.2437 0.0682 0.8380 0.049 Uiso 1 1 calc R U . . .
C21 C -0.25003(12) 0.0955(2) 0.94376(9) 0.0265(6) Uani 1 1 d . . . . .
H21A H -0.2957 0.0747 0.9344 0.032 Uiso 1 1 calc R U . . .
C1 C -0.10455(12) 0.5975(2) 0.95089(9) 0.0277(6) Uani 1 1 d . . . . .
H1A H -0.0648 0.5583 0.9706 0.033 Uiso 1 1 calc R U . . .
C16 C -0.08701(13) -0.0289(2) 0.88545(9) 0.0319(6) Uani 1 1 d . . . . .
H16A H -0.0609 -0.0797 0.8692 0.048 Uiso 1 1 calc R U . . .
H16B H -0.1326 -0.0615 0.8750 0.048 Uiso 1 1 calc R U . . .
H16C H -0.0681 -0.0397 0.9204 0.048 Uiso 1 1 calc R U . . .
C20 C -0.21405(13) 0.0908(2) 0.99229(9) 0.0277(6) Uani 1 1 d . . . . .
C14 C -0.04445(12) 0.1538(3) 0.84569(8) 0.0263(6) Uani 1 1 d . . . . .
H14A H -0.0271 0.0817 0.8323 0.032 Uiso 1 1 calc R U . . .
C17 C -0.15422(11) 0.1610(2) 0.92261(8) 0.0205(5) Uani 1 1 d . . . . .
C9 C -0.26205(13) 0.4257(3) 0.77158(9) 0.0308(6) Uani 1 1 d . . . . .
H9A H -0.2559 0.3493 0.7543 0.037 Uiso 1 1 calc R U . . .
C31 C 0.03473(12) 0.5555(3) 0.87913(9) 0.0269(6) Uani 1 1 d . . . . .
C8 C -0.23200(11) 0.5608(2) 0.83748(9) 0.0231(5) Uani 1 1 d . . . . .
C6 C -0.27741(13) 0.7537(3) 0.85559(10) 0.0364(7) Uani 1 1 d . . . . .
H6A H -0.3057 0.8277 0.8538 0.044 Uiso 1 1 calc R U . . .
C33 C 0.07918(15) 0.8901(3) 0.83638(12) 0.0468(8) Uani 1 1 d . . . . .
H33A H 0.0808 0.9465 0.8641 0.070 Uiso 1 1 calc R U . . .
H33B H 0.0566 0.9377 0.8065 0.070 Uiso 1 1 calc R U . . .
H33C H 0.1242 0.8681 0.8369 0.070 Uiso 1 1 calc R U . . .
C7 C -0.28497(12) 0.6543(3) 0.81988(9) 0.0299(6) Uani 1 1 d . . . . .
C29 C 0.04191(13) 0.7633(3) 0.83884(10) 0.0317(6) Uani 1 1 d . . . . .
C30 C 0.06549(13) 0.6761(3) 0.87722(9) 0.0311(6) Uani 1 1 d . . . . .
H30A H 0.1037 0.6995 0.9029 0.037 Uiso 1 1 calc R U . . .
C12 C 0.03418(13) 0.2841(3) 0.81639(10) 0.0376(7) Uani 1 1 d . . . . .
H12A H 0.0328 0.2066 0.7958 0.056 Uiso 1 1 calc R U . . .
H12B H 0.0752 0.2829 0.8435 0.056 Uiso 1 1 calc R U . . .
H12C H 0.0324 0.3655 0.7976 0.056 Uiso 1 1 calc R U . . .
C18 C -0.11706(12) 0.1591(2) 0.97123(9) 0.0256(6) Uani 1 1 d . . . . .
C24 C -0.24642(15) 0.0498(3) 1.02939(10) 0.0417(7) Uani 1 1 d . . . . .
H24A H -0.2809 0.1140 1.0296 0.063 Uiso 1 1 calc R U . . .
H24B H -0.2132 0.0473 1.0613 0.063 Uiso 1 1 calc R U . . .
H24C H -0.2661 -0.0385 1.0214 0.063 Uiso 1 1 calc R U . . .
C23 C -0.04511(13) 0.1981(3) 0.98718(9) 0.0366(7) Uani 1 1 d . . . . .
H23A H -0.0401 0.2846 0.9733 0.055 Uiso 1 1 calc R U . . .
H23B H -0.0196 0.1312 0.9762 0.055 Uiso 1 1 calc R U . . .
H23C H -0.0289 0.2039 1.0224 0.055 Uiso 1 1 calc R U . . .
C28 C -0.01496(13) 0.7280(3) 0.80280(10) 0.0326(6) Uani 1 1 d . . . . .
H28A H -0.0332 0.7889 0.7772 0.039 Uiso 1 1 calc R U . . .
C3 C -0.18436(14) 0.7768(3) 0.93978(10) 0.0342(7) Uani 1 1 d . . . . .
H3A H -0.1991 0.8553 0.9514 0.041 Uiso 1 1 calc R U . . .
C10 C -0.31597(12) 0.5108(3) 0.75090(9) 0.0350(7) Uani 1 1 d . . . . .
H10A H -0.3453 0.4897 0.7199 0.042 Uiso 1 1 calc R U . . .
C34 C 0.06140(14) 0.4665(3) 0.92257(9) 0.0424(7) Uani 1 1 d . . . . .
H34A H 0.0246 0.4280 0.9315 0.064 Uiso 1 1 calc R U . . .
H34B H 0.0893 0.5187 0.9496 0.064 Uiso 1 1 calc R U . . .
H34C H 0.0876 0.3950 0.9148 0.064 Uiso 1 1 calc R U . . .
C32 C -0.10645(14) 0.5720(3) 0.76051(9) 0.0415(7) Uani 1 1 d . . . . .
H32A H -0.1096 0.4753 0.7567 0.062 Uiso 1 1 calc R U . . .
H32B H -0.1023 0.6124 0.7310 0.062 Uiso 1 1 calc R U . . .
H32C H -0.1462 0.6059 0.7666 0.062 Uiso 1 1 calc R U . . .
C4 C -0.22017(13) 0.7233(2) 0.89451(10) 0.0293(6) Uani 1 1 d . . . . .
C2 C -0.12788(13) 0.7135(3) 0.96680(9) 0.0318(6) Uani 1 1 d . . . . .
H2A H -0.1038 0.7495 0.9973 0.038 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
Zn1 N4 1.9516(19) . ?
Zn1 N3 1.9594(19) . ?
Zn1 N1 2.060(2) . ?
Zn1 N2 2.103(2) . ?
N3 C13 1.333(3) . ?
N3 C26 1.435(3) . ?
C15 N4 1.333(3) . ?
C15 C14 1.405(3) . ?
C15 C16 1.518(3) . ?
C5 N1 1.353(3) . ?
C5 C8 1.393(3) . ?
C5 C4 1.430(3) . ?
N4 C17 1.434(3) . ?
C27 C28 1.393(4) . ?
C27 C26 1.403(3) . ?
C27 C32 1.510(4) . ?
N1 C1 1.334(3) . ?
C22 C21 1.395(3) . ?
C22 C17 1.405(3) . ?
C22 C25 1.501(3) . ?
C26 C31 1.398(3) . ?
N2 C9 1.344(3) . ?
N2 C8 1.348(3) . ?
C13 C14 1.406(3) . ?
C13 C12 1.511(3) . ?
C11 C10 1.378(4) . ?
C11 C7 1.404(4) . ?
C19 C20 1.381(4) . ?
C19 C18 1.392(3) . ?
C21 C20 1.386(3) . ?
C1 C2 1.403(3) . ?
C20 C24 1.510(3) . ?
C17 C18 1.394(3) . ?
C9 C10 1.409(4) . ?
C31 C30 1.389(4) . ?
C31 C34 1.512(3) . ?
C8 C7 1.436(3) . ?
C6 C7 1.417(4) . ?
C6 C4 1.418(4) . ?
C33 C29 1.517(4) . ?
C29 C28 1.382(4) . ?
C29 C30 1.388(4) . ?
C18 C23 1.510(3) . ?
C3 C2 1.374(4) . ?
C3 C4 1.411(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N3 100.14(8) . . ?
N4 Zn1 N1 121.00(8) . . ?
N3 Zn1 N1 113.81(8) . . ?
N4 Zn1 N2 118.94(8) . . ?
N3 Zn1 N2 116.06(7) . . ?
N1 Zn1 N2 88.02(8) . . ?
C13 N3 C26 120.07(19) . . ?
C13 N3 Zn1 118.74(16) . . ?
C26 N3 Zn1 120.57(15) . . ?
N4 C15 C14 124.1(2) . . ?
N4 C15 C16 119.1(2) . . ?
C14 C15 C16 116.8(2) . . ?
N1 C5 C8 123.8(2) . . ?
N1 C5 C4 127.7(2) . . ?
C8 C5 C4 108.4(2) . . ?
C15 N4 C17 119.9(2) . . ?
C15 N4 Zn1 118.73(16) . . ?
C17 N4 Zn1 121.16(14) . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 C32 119.6(2) . . ?
C26 C27 C32 121.8(2) . . ?
C1 N1 C5 115.5(2) . . ?
C1 N1 Zn1 141.72(17) . . ?
C5 N1 Zn1 102.70(16) . . ?
C21 C22 C17 118.0(2) . . ?
C21 C22 C25 120.8(2) . . ?
C17 C22 C25 121.2(2) . . ?
C31 C26 C27 119.7(2) . . ?
C31 C26 N3 119.8(2) . . ?
C27 C26 N3 120.4(2) . . ?
C9 N2 C8 115.7(2) . . ?
C9 N2 Zn1 142.42(18) . . ?
C8 N2 Zn1 101.77(15) . . ?
N3 C13 C14 124.0(2) . . ?
N3 C13 C12 119.6(2) . . ?
C14 C13 C12 116.3(2) . . ?
C10 C11 C7 119.0(2) . . ?
C20 C19 C18 122.5(2) . . ?
C20 C21 C22 122.6(2) . . ?
N1 C1 C2 121.8(2) . . ?
C19 C20 C21 117.5(2) . . ?
C19 C20 C24 121.8(2) . . ?
C21 C20 C24 120.7(2) . . ?
C15 C14 C13 130.3(2) . . ?
C18 C17 C22 120.6(2) . . ?
C18 C17 N4 119.4(2) . . ?
C22 C17 N4 119.9(2) . . ?
N2 C9 C10 120.9(2) . . ?
C30 C31 C26 119.5(2) . . ?
C30 C31 C34 119.5(2) . . ?
C26 C31 C34 121.0(2) . . ?
N2 C8 C5 123.6(2) . . ?
N2 C8 C7 128.1(2) . . ?
C5 C8 C7 108.3(2) . . ?
C7 C6 C4 108.0(2) . . ?
C11 C7 C6 138.7(2) . . ?
C11 C7 C8 113.7(2) . . ?
C6 C7 C8 107.6(2) . . ?
C28 C29 C30 117.6(2) . . ?
C28 C29 C33 121.9(3) . . ?
C30 C29 C33 120.4(3) . . ?
C29 C30 C31 121.8(2) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C23 120.4(2) . . ?
C17 C18 C23 120.8(2) . . ?
C29 C28 C27 122.6(2) . . ?
C2 C3 C4 118.9(2) . . ?
C11 C10 C9 122.5(3) . . ?
C3 C4 C6 138.4(2) . . ?
C3 C4 C5 113.8(2) . . ?
C6 C4 C5 107.7(2) . . ?
C3 C2 C1 122.2(2) . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065

_shelxl_version_number           2014-3

