# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1897102'
loop_
_audit_author_name
_audit_author_address
'Robin Fulton'
;School of Chemical and Physical Sciences Victoria University of Wellington 
New Zealand
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H59 N3 Si2 Zn)'
_chemical_formula_sum            'C76 H118 N6 Si4 Zn2'
_chemical_formula_weight         1358.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H59 N3 Si2 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   18.1072(2)
_cell_length_b                   19.7437(3)
_cell_length_c                   21.5080(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7689.18(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20840
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      71.6950
_cell_measurement_theta_min      3.9080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.1931
_exptl_crystal_size_mid          0.1713
_exptl_crystal_size_min          0.0946
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34922
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.770
_diffrn_reflns_theta_min         4.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   41.00   66.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   73.00   99.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  101.00  126.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  139.00  177.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega  118.00  175.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega  136.00  161.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  137.00  163.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  144.00  173.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega  119.00  170.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   90.00  116.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00   92.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   80.00  130.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega  117.00  142.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00   93.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00   76.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   79.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00   76.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   89.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   64.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   26.00   53.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega  -34.00   62.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -19.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 22 omega   92.00  140.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 23 omega  120.00  145.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   20.00   67.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104   57.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   12.00   70.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 26 omega  -34.00   -5.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -19.0000    0.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0214778000
_diffrn_orient_matrix_UB_12      0.0073829000
_diffrn_orient_matrix_UB_13      -0.0690129000
_diffrn_orient_matrix_UB_21      0.0660204000
_diffrn_orient_matrix_UB_22      -0.0448120000
_diffrn_orient_matrix_UB_23      -0.0186465000
_diffrn_orient_matrix_UB_31      -0.0491706000
_diffrn_orient_matrix_UB_32      -0.0633995000
_diffrn_orient_matrix_UB_33      0.0050984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.840
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                13180
_reflns_number_total             13699
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 5493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         13699
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+1.2065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C68(H68), C30(H30), C65(H65), C18(H18), C56(H56), C15(H15), C53(H53), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C25(H25), C12(H12), C24(H24), C43(H43), C7(H7), C46(H46), C61(H61),
 C8(H8), C11(H11), C44(H44), C6(H6), C63(H63), C45(H45), C49(H49), C5(H5),
 C13(H13), C23(H23), C62(H62), C50(H50)
2.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C36(H36A,H36B,H36C), C66(H66A,H66B,H66C), C55(H55A,H55B,
 H55C), C42(H42A,H42B,H42C), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C), C38(H38A,
 H38B,H38C), C71(H71A,H71B,H71C), C37(H37A,H37B,H37C), C75(H75A,H75B,H75C),
 C54(H54A,H54B,H54C), C74(H74A,H74B,H74C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C31(H31A,H31B,H31C), C57(H57A,H57B,H57C), C16(H16A,H16B,H16C), C69(H69A,
 H69B,H69C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C72(H72A,H72B,H72C), C67(H67A,H67B,H67C), C73(H73A,H73B,
 H73C), C70(H70A,H70B,H70C), C34(H34A,H34B,H34C), C58(H58A,H58B,H58C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72559(2) 0.50066(2) 0.36468(2) 0.01601(7) Uani 1 1 d . . . . .
Zn2 Zn 0.53864(2) -0.00068(2) 0.63553(2) 0.01634(7) Uani 1 1 d . . . . .
Si2 Si 0.85952(4) 0.47925(3) 0.27225(3) 0.02245(13) Uani 1 1 d . . . . .
Si1 Si 0.71627(4) 0.54350(3) 0.23051(3) 0.02359(14) Uani 1 1 d . . . . .
Si3 Si 0.55065(4) -0.04505(3) 0.76933(3) 0.02546(14) Uani 1 1 d . . . . .
Si4 Si 0.40433(4) 0.01319(3) 0.72787(3) 0.02439(13) Uani 1 1 d . . . . .
N1 N 0.68541(11) 0.57583(10) 0.41893(9) 0.0177(4) Uani 1 1 d . . . . .
N5 N 0.56393(11) 0.07342(10) 0.58285(9) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.69851(11) 0.42856(10) 0.41925(9) 0.0173(4) Uani 1 1 d . . . . .
N4 N 0.57964(11) -0.07315(9) 0.57913(9) 0.0169(4) Uani 1 1 d . . . . .
N6 N 0.49495(13) -0.00772(10) 0.71495(10) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.77051(12) 0.50573(10) 0.28573(10) 0.0204(4) Uani 1 1 d . . . . .
C39 C 0.61736(13) -0.06019(12) 0.52841(11) 0.0187(4) Uani 1 1 d . . . . .
C26 C 0.78884(13) 0.34303(12) 0.45291(11) 0.0202(5) Uani 1 1 d . . . . .
C41 C 0.61512(13) 0.07032(12) 0.53654(11) 0.0184(4) Uani 1 1 d . . . . .
C40 C 0.64238(13) 0.00760(12) 0.51103(11) 0.0185(4) Uani 1 1 d . . . . .
C59 C 0.53006(13) 0.13761(12) 0.59564(12) 0.0188(5) Uani 1 1 d . . . . .
C21 C 0.73439(13) 0.36438(12) 0.41013(12) 0.0181(4) Uani 1 1 d . . . . .
C47 C 0.55649(13) -0.14166(12) 0.59309(10) 0.0181(4) Uani 1 1 d . . . . .
C51 C 0.57898(14) -0.25354(12) 0.63319(12) 0.0248(5) Uani 1 1 d . . . . .
H51 H 0.611358 -0.286041 0.648574 0.030 Uiso 1 1 calc R . . . .
C25 C 0.82785(14) 0.28380(12) 0.43985(11) 0.0227(5) Uani 1 1 d . . . . .
H25 H 0.863332 0.268712 0.467881 0.027 Uiso 1 1 calc R . . . .
C68 C 0.61799(16) 0.15463(13) 0.68714(12) 0.0287(6) Uani 1 1 d . . . . .
H68 H 0.629779 0.107422 0.677156 0.034 Uiso 1 1 calc R . . . .
C64 C 0.55195(14) 0.17507(12) 0.64843(11) 0.0224(5) Uani 1 1 d . . . . .
C52 C 0.60599(14) -0.18948(12) 0.61651(11) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.70931(14) 0.64387(12) 0.40389(12) 0.0192(5) Uani 1 1 d . . . . .
C60 C 0.47289(13) 0.16117(12) 0.55694(11) 0.0206(5) Uani 1 1 d . . . . .
C12 C 0.76043(16) 0.77080(13) 0.36813(15) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.777621 0.813168 0.355972 0.036 Uiso 1 1 calc R . . . .
C10 C 0.65889(14) 0.69244(12) 0.38167(11) 0.0218(5) Uani 1 1 d . . . . .
C24 C 0.81508(14) 0.24710(12) 0.38641(12) 0.0244(5) Uani 1 1 d . . . . .
H24 H 0.843369 0.208943 0.377695 0.029 Uiso 1 1 calc R . . . .
C43 C 0.69524(14) 0.01166(14) 0.46217(12) 0.0251(5) Uani 1 1 d . . . . .
H43 H 0.713166 -0.028510 0.445373 0.030 Uiso 1 1 calc R . . . .
C7 C 0.56474(15) 0.37567(14) 0.53825(12) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.546919 0.335360 0.554856 0.034 Uiso 1 1 calc R . . . .
C46 C 0.64349(13) 0.13132(12) 0.51045(12) 0.0235(5) Uani 1 1 d . . . . .
H46 H 0.626823 0.172431 0.526225 0.028 Uiso 1 1 calc R . . . .
C76 C 0.53671(17) -0.13897(13) 0.77216(13) 0.0322(6) Uani 1 1 d . . . . .
H76A H 0.488926 -0.148759 0.789293 0.048 Uiso 1 1 calc GR . . . .
H76B H 0.574172 -0.159101 0.797775 0.048 Uiso 1 1 calc GR . . . .
H76C H 0.539873 -0.157210 0.730874 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.90563(15) 0.45242(14) 0.34617(13) 0.0296(5) Uani 1 1 d . . . . .
H36A H 0.902159 0.488265 0.376189 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.956660 0.442580 0.338129 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.881697 0.412653 0.362110 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.80509(15) 0.38010(13) 0.51325(12) 0.0240(5) Uani 1 1 d . . . . .
H30 H 0.775979 0.421940 0.513687 0.029 Uiso 1 1 calc R . . . .
C61 C 0.43737(14) 0.22181(12) 0.57266(12) 0.0237(5) Uani 1 1 d . . . . .
H61 H 0.400221 0.238412 0.546982 0.028 Uiso 1 1 calc R . . . .
C66 C 0.36698(16) 0.11387(15) 0.49248(13) 0.0325(6) Uani 1 1 d . . . . .
H66A H 0.349912 0.090998 0.529153 0.049 Uiso 1 1 calc GR . . . .
H66B H 0.356391 0.086659 0.456579 0.049 Uiso 1 1 calc GR . . . .
H66C H 0.342337 0.156726 0.488761 0.049 Uiso 1 1 calc GR . . . .
C65 C 0.45060(14) 0.12541(13) 0.49719(12) 0.0254(5) Uani 1 1 d . . . . .
H65 H 0.474938 0.081082 0.496395 0.030 Uiso 1 1 calc R . . . .
C8 C 0.61706(14) 0.37413(13) 0.49239(12) 0.0235(5) Uani 1 1 d . . . . .
H8 H 0.634081 0.332279 0.478658 0.028 Uiso 1 1 calc R . . . .
C11 C 0.68624(14) 0.75593(12) 0.36458(13) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.653603 0.788900 0.350489 0.031 Uiso 1 1 calc R . . . .
C3 C 0.64668(13) 0.43397(12) 0.46468(11) 0.0180(4) Uani 1 1 d . . . . .
C18 C 0.83937(14) 0.60769(12) 0.43609(12) 0.0241(5) Uani 1 1 d . . . . .
H18 H 0.825792 0.562929 0.420046 0.029 Uiso 1 1 calc R . . . .
C1 C 0.64764(13) 0.56438(12) 0.47008(11) 0.0194(5) Uani 1 1 d . . . . .
C56 C 0.68859(14) -0.17701(12) 0.62502(12) 0.0253(5) Uani 1 1 d . . . . .
H56 H 0.699620 -0.130644 0.611655 0.030 Uiso 1 1 calc R . . . .
C55 C 0.43502(16) -0.10388(16) 0.48625(13) 0.0316(6) Uani 1 1 d . . . . .
H55A H 0.484397 -0.090483 0.475606 0.047 Uiso 1 1 calc GR . . . .
H55B H 0.400576 -0.071769 0.469453 0.047 Uiso 1 1 calc GR . . . .
H55C H 0.425093 -0.147920 0.469272 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.57672(14) 0.68010(12) 0.37485(13) 0.0260(5) Uani 1 1 d . . . . .
H15 H 0.565996 0.633447 0.387519 0.031 Uiso 1 1 calc R . . . .
C22 C 0.71778(13) 0.32515(12) 0.35717(11) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.72110(15) 0.07156(15) 0.43858(13) 0.0300(6) Uani 1 1 d . . . . .
H44 H 0.755906 0.071848 0.406781 0.036 Uiso 1 1 calc R . . . .
C14 C 0.78530(14) 0.65857(12) 0.40874(12) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.53800(14) 0.43752(15) 0.56021(13) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.502170 0.438818 0.591175 0.035 Uiso 1 1 calc R . . . .
C63 C 0.51357(15) 0.23478(13) 0.66274(12) 0.0266(5) Uani 1 1 d . . . . .
H63 H 0.526785 0.259524 0.697816 0.032 Uiso 1 1 calc R . . . .
C42 C 0.63552(15) -0.11715(13) 0.48376(12) 0.0255(5) Uani 1 1 d . . . . .
H42A H 0.687010 -0.128201 0.487013 0.038 Uiso 1 1 calc GR . . . .
H42B H 0.624638 -0.103086 0.442026 0.038 Uiso 1 1 calc GR . . . .
H42C H 0.606438 -0.156261 0.493941 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.63294(16) 0.62205(13) 0.51507(12) 0.0281(5) Uani 1 1 d . . . . .
H4A H 0.660447 0.661266 0.502423 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.647905 0.608842 0.556138 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.581164 0.632516 0.515110 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.48035(13) -0.15692(13) 0.58587(11) 0.0207(5) Uani 1 1 d . . . . .
C53 C 0.42704(14) -0.10625(13) 0.55733(12) 0.0240(5) Uani 1 1 d . . . . .
H53 H 0.440165 -0.061361 0.573333 0.029 Uiso 1 1 calc R . . . .
C45 C 0.69422(14) 0.13220(14) 0.46316(13) 0.0275(5) Uani 1 1 d . . . . .
H45 H 0.710801 0.173332 0.447386 0.033 Uiso 1 1 calc R . . . .
C49 C 0.45652(15) -0.22105(14) 0.60373(13) 0.0281(5) Uani 1 1 d . . . . .
H49 H 0.406776 -0.231992 0.599887 0.034 Uiso 1 1 calc R . . . .
C5 C 0.56527(14) 0.49595(13) 0.53553(12) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.547121 0.536910 0.550442 0.030 Uiso 1 1 calc R . . . .
C2 C 0.62021(13) 0.49758(11) 0.48800(12) 0.0194(5) Uani 1 1 d . . . . .
C13 C 0.80938(15) 0.72226(13) 0.38991(13) 0.0274(5) Uani 1 1 d . . . . .
H13 H 0.859443 0.732530 0.391985 0.033 Uiso 1 1 calc R . . . .
C35 C 0.73260(16) 0.63693(13) 0.22505(14) 0.0319(6) Uani 1 1 d . . . . .
H35A H 0.725633 0.657186 0.265196 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.698368 0.656391 0.196021 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.782171 0.645120 0.211119 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.86731(17) 0.40283(15) 0.22044(14) 0.0360(6) Uani 1 1 d . . . . .
H38A H 0.843162 0.365011 0.239764 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.918476 0.392248 0.213934 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.844268 0.412239 0.181179 0.054 Uiso 1 1 calc GR . . . .
C71 C 0.35982(15) 0.04454(14) 0.65486(13) 0.0307(6) Uani 1 1 d . . . . .
H71A H 0.382141 0.086619 0.642720 0.046 Uiso 1 1 calc GR . . . .
H71B H 0.308017 0.051371 0.661996 0.046 Uiso 1 1 calc GR . . . .
H71C H 0.366460 0.011735 0.622398 0.046 Uiso 1 1 calc GR . . . .
C37 C 0.91522(16) 0.54870(15) 0.23498(15) 0.0377(6) Uani 1 1 d . . . . .
H37A H 0.897263 0.556725 0.193636 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.966177 0.535427 0.233188 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.910633 0.589393 0.259109 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.65215(16) 0.34166(13) 0.31542(12) 0.0280(5) Uani 1 1 d . . . . .
H27 H 0.637091 0.388445 0.323857 0.034 Uiso 1 1 calc R . . . .
C23 C 0.76009(15) 0.26718(12) 0.34580(11) 0.0243(5) Uani 1 1 d . . . . .
H23 H 0.751069 0.241671 0.310255 0.029 Uiso 1 1 calc R . . . .
C75 C 0.5351(2) -0.00973(17) 0.84974(15) 0.0450(9) Uani 1 1 d . . . . .
H75A H 0.536390 0.038847 0.848161 0.067 Uiso 1 1 calc GR . . . .
H75B H 0.573243 -0.025720 0.877093 0.067 Uiso 1 1 calc GR . . . .
H75C H 0.487896 -0.024346 0.864916 0.067 Uiso 1 1 calc GR . . . .
C54 C 0.34628(14) -0.11920(15) 0.57434(14) 0.0321(6) Uani 1 1 d . . . . .
H54A H 0.316674 -0.081550 0.561055 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.341952 -0.124481 0.618558 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.329507 -0.159705 0.554081 0.048 Uiso 1 1 calc GR . . . .
C74 C 0.64942(17) -0.02592(14) 0.74965(17) 0.0387(7) Uani 1 1 d . . . . .
H74A H 0.659654 -0.040682 0.708006 0.058 Uiso 1 1 calc GR . . . .
H74B H 0.681345 -0.049254 0.778129 0.058 Uiso 1 1 calc GR . . . .
H74C H 0.657805 0.021978 0.752746 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.66866(18) 0.33573(19) 0.24707(13) 0.0436(7) Uani 1 1 d . . . . .
H28A H 0.711031 0.362871 0.237107 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.626908 0.351283 0.223551 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.678575 0.289261 0.236930 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.78095(16) 0.33661(15) 0.56905(12) 0.0305(6) Uani 1 1 d . . . . .
H32A H 0.728275 0.331161 0.568400 0.046 Uiso 1 1 calc GR . . . .
H32B H 0.795384 0.358562 0.606974 0.046 Uiso 1 1 calc GR . . . .
H32C H 0.804146 0.292965 0.566573 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.88722(16) 0.39938(15) 0.51928(13) 0.0332(6) Uani 1 1 d . . . . .
H31A H 0.916711 0.358984 0.520116 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.894634 0.424369 0.557058 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.901482 0.426796 0.484433 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.71193(16) -0.18457(14) 0.69344(14) 0.0316(6) Uani 1 1 d . . . . .
H57A H 0.683457 -0.154168 0.718711 0.047 Uiso 1 1 calc GR . . . .
H57B H 0.763439 -0.173952 0.697527 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.703461 -0.230319 0.706777 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.55170(17) 0.68952(15) 0.30706(15) 0.0335(6) Uani 1 1 d . . . . .
H16A H 0.560589 0.735431 0.294410 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.499918 0.679710 0.303757 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.578970 0.659293 0.280689 0.050 Uiso 1 1 calc GR . . . .
C62 C 0.45641(15) 0.25744(13) 0.62554(13) 0.0263(6) Uani 1 1 d . . . . .
H62 H 0.430818 0.296618 0.636106 0.032 Uiso 1 1 calc R . . . .
C69 C 0.60265(18) 0.15877(15) 0.75692(13) 0.0376(6) Uani 1 1 d . . . . .
H69A H 0.593333 0.204996 0.768310 0.056 Uiso 1 1 calc GR . . . .
H69B H 0.644731 0.142264 0.779450 0.056 Uiso 1 1 calc GR . . . .
H69C H 0.560254 0.131636 0.766821 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.61684(16) 0.52719(14) 0.25041(16) 0.0371(7) Uani 1 1 d . . . . .
H33A H 0.606487 0.479717 0.246280 0.056 Uiso 1 1 calc GR . . . .
H33B H 0.585659 0.552373 0.222683 0.056 Uiso 1 1 calc GR . . . .
H33C H 0.607546 0.541152 0.292447 0.056 Uiso 1 1 calc GR . . . .
C50 C 0.50499(16) -0.26900(13) 0.62709(13) 0.0289(5) Uani 1 1 d . . . . .
H50 H 0.487710 -0.311537 0.638647 0.035 Uiso 1 1 calc R . . . .
C20 C 0.83320(16) 0.60471(15) 0.50689(14) 0.0334(6) Uani 1 1 d . . . . .
H20A H 0.842804 0.648760 0.523974 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.868581 0.572969 0.522885 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.784326 0.590536 0.518296 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.53137(16) 0.72863(16) 0.41605(16) 0.0373(7) Uani 1 1 d . . . . .
H17A H 0.549349 0.726579 0.457999 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.480341 0.715488 0.415176 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.536200 0.774044 0.400626 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.91987(15) 0.62056(15) 0.41774(15) 0.0333(6) Uani 1 1 d . . . . .
H19A H 0.923438 0.624372 0.373346 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.949979 0.583560 0.431740 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.936665 0.661835 0.436639 0.050 Uiso 1 1 calc GR . . . .
C72 C 0.3916(2) 0.08423(18) 0.78468(15) 0.0450(8) Uani 1 1 d . . . . .
H72A H 0.412130 0.071560 0.824134 0.068 Uiso 1 1 calc GR . . . .
H72B H 0.339822 0.093506 0.789478 0.068 Uiso 1 1 calc GR . . . .
H72C H 0.416159 0.124005 0.769514 0.068 Uiso 1 1 calc GR . . . .
C67 C 0.47734(16) 0.16573(16) 0.44117(12) 0.0338(6) Uani 1 1 d . . . . .
H67A H 0.459374 0.211371 0.443964 0.051 Uiso 1 1 calc GR . . . .
H67B H 0.459155 0.145160 0.403734 0.051 Uiso 1 1 calc GR . . . .
H67C H 0.530352 0.166061 0.440500 0.051 Uiso 1 1 calc GR . . . .
C73 C 0.35082(17) -0.06123(16) 0.75844(15) 0.0404(7) Uani 1 1 d . . . . .
H73A H 0.359873 -0.100018 0.732619 0.061 Uiso 1 1 calc GR . . . .
H73B H 0.299037 -0.050810 0.758096 0.061 Uiso 1 1 calc GR . . . .
H73C H 0.366210 -0.070901 0.800220 0.061 Uiso 1 1 calc GR . . . .
C70 C 0.68556(17) 0.19797(18) 0.67054(15) 0.0408(7) Uani 1 1 d . . . . .
H70A H 0.696095 0.193437 0.626998 0.061 Uiso 1 1 calc GR . . . .
H70B H 0.727379 0.182984 0.694280 0.061 Uiso 1 1 calc GR . . . .
H70C H 0.675454 0.244579 0.679975 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.7309(2) 0.50895(18) 0.15050(15) 0.0461(9) Uani 1 1 d . . . . .
H34A H 0.781560 0.515029 0.138677 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.699548 0.532511 0.121710 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.718993 0.461561 0.150042 0.069 Uiso 1 1 calc GR . . . .
C58 C 0.73434(16) -0.22585(15) 0.58546(15) 0.0339(6) Uani 1 1 d . . . . .
H58A H 0.726099 -0.271429 0.599369 0.051 Uiso 1 1 calc GR . . . .
H58B H 0.785778 -0.214920 0.589497 0.051 Uiso 1 1 calc GR . . . .
H58C H 0.719858 -0.221854 0.542676 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.5871(2) 0.2949(3) 0.33209(18) 0.0631(12) Uani 1 1 d . . . . .
H29A H 0.600596 0.248730 0.323994 0.095 Uiso 1 1 calc GR . . . .
H29B H 0.544948 0.306793 0.307351 0.095 Uiso 1 1 calc GR . . . .
H29C H 0.575282 0.300080 0.375341 0.095 Uiso 1 1 calc GR . . . .


_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 N1 2.023(2) . ?
Zn1 N2 1.9091(19) . ?
Zn1 N3 1.885(2) . ?
Zn2 N5 1.906(2) . ?
Zn2 N4 2.0174(19) . ?
Zn2 N6 1.887(2) . ?
Si2 N3 1.719(2) . ?
Si2 C36 1.872(3) . ?
Si2 C38 1.881(3) . ?
Si2 C37 1.881(3) . ?
Si1 N3 1.712(2) . ?
Si1 C35 1.872(3) . ?
Si1 C33 1.878(3) . ?
Si1 C34 1.870(3) . ?
Si3 N6 1.711(2) . ?
Si3 C76 1.873(3) . ?
Si3 C75 1.886(3) . ?
Si3 C74 1.876(3) . ?
Si4 N6 1.715(2) . ?
Si4 C71 1.870(3) . ?
Si4 C72 1.874(3) . ?
Si4 C73 1.879(3) . ?
N1 C9 1.448(3) . ?
N1 C1 1.315(3) . ?
N5 C41 1.362(3) . ?
N5 C59 1.435(3) . ?
N2 C21 1.437(3) . ?
N2 C3 1.359(3) . ?
N4 C39 1.312(3) . ?
N4 C47 1.448(3) . ?
C39 C40 1.462(3) . ?
C39 C42 1.515(3) . ?
C26 C21 1.413(3) . ?
C26 C25 1.395(3) . ?
C26 C30 1.519(3) . ?
C41 C40 1.442(3) . ?
C41 C46 1.425(3) . ?
C40 C43 1.424(3) . ?
C59 C64 1.412(4) . ?
C59 C60 1.407(3) . ?
C21 C22 1.410(4) . ?
C47 C52 1.396(3) . ?
C47 C48 1.420(3) . ?
C51 C52 1.403(3) . ?
C51 C50 1.380(4) . ?
C25 C24 1.378(4) . ?
C68 C64 1.512(4) . ?
C68 C69 1.528(4) . ?
C68 C70 1.535(4) . ?
C64 C63 1.403(4) . ?
C52 C56 1.527(3) . ?
C9 C10 1.408(3) . ?
C9 C14 1.410(3) . ?
C60 C61 1.400(3) . ?
C60 C65 1.521(3) . ?
C12 C11 1.377(4) . ?
C12 C13 1.387(4) . ?
C10 C11 1.397(3) . ?
C10 C15 1.515(3) . ?
C24 C23 1.383(4) . ?
C43 C44 1.369(4) . ?
C7 C8 1.368(4) . ?
C7 C6 1.396(4) . ?
C46 C45 1.371(4) . ?
C30 C32 1.539(4) . ?
C30 C31 1.540(4) . ?
C61 C62 1.381(4) . ?
C66 C65 1.534(4) . ?
C65 C67 1.523(4) . ?
C8 C3 1.428(3) . ?
C3 C2 1.435(3) . ?
C18 C14 1.521(3) . ?
C18 C20 1.528(4) . ?
C18 C19 1.531(4) . ?
C1 C4 1.518(3) . ?
C1 C2 1.461(3) . ?
C56 C57 1.538(4) . ?
C56 C58 1.530(4) . ?
C55 C53 1.536(4) . ?
C15 C16 1.538(4) . ?
C15 C17 1.542(4) . ?
C22 C27 1.525(3) . ?
C22 C23 1.399(3) . ?
C44 C45 1.396(4) . ?
C14 C13 1.391(4) . ?
C6 C5 1.363(4) . ?
C63 C62 1.383(4) . ?
C48 C53 1.520(3) . ?
C48 C49 1.392(4) . ?
C53 C54 1.529(3) . ?
C49 C50 1.385(4) . ?
C5 C2 1.427(3) . ?
C27 C28 1.505(4) . ?
C27 C29 1.538(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
N2 Zn1 N1 95.74(9) . . ?
N3 Zn1 N1 129.46(8) . . ?
N3 Zn1 N2 134.75(9) . . ?
N5 Zn2 N4 95.65(9) . . ?
N6 Zn2 N5 134.04(9) . . ?
N6 Zn2 N4 130.25(8) . . ?
N3 Si2 C36 111.15(11) . . ?
N3 Si2 C38 114.47(13) . . ?
N3 Si2 C37 110.66(12) . . ?
C36 Si2 C38 104.05(13) . . ?
C36 Si2 C37 109.21(14) . . ?
C38 Si2 C37 106.98(14) . . ?
N3 Si1 C35 112.47(12) . . ?
N3 Si1 C33 108.49(12) . . ?
N3 Si1 C34 113.48(14) . . ?
C35 Si1 C33 109.55(13) . . ?
C34 Si1 C35 106.22(15) . . ?
C34 Si1 C33 106.42(17) . . ?
N6 Si3 C76 111.66(12) . . ?
N6 Si3 C75 112.33(13) . . ?
N6 Si3 C74 108.71(13) . . ?
C76 Si3 C75 108.44(14) . . ?
C76 Si3 C74 109.59(13) . . ?
C74 Si3 C75 105.93(17) . . ?
N6 Si4 C71 110.85(12) . . ?
N6 Si4 C72 113.83(14) . . ?
N6 Si4 C73 111.21(13) . . ?
C71 Si4 C72 104.26(14) . . ?
C71 Si4 C73 109.29(14) . . ?
C72 Si4 C73 107.06(16) . . ?
C9 N1 Zn1 116.38(16) . . ?
C1 N1 Zn1 122.92(17) . . ?
C1 N1 C9 120.1(2) . . ?
C41 N5 Zn2 124.31(17) . . ?
C41 N5 C59 118.1(2) . . ?
C59 N5 Zn2 117.48(16) . . ?
C21 N2 Zn1 117.22(15) . . ?
C3 N2 Zn1 124.11(16) . . ?
C3 N2 C21 118.7(2) . . ?
C39 N4 Zn2 123.58(16) . . ?
C39 N4 C47 120.4(2) . . ?
C47 N4 Zn2 115.56(15) . . ?
Si3 N6 Zn2 113.78(12) . . ?
Si3 N6 Si4 123.84(13) . . ?
Si4 N6 Zn2 122.01(13) . . ?
Si2 N3 Zn1 122.70(12) . . ?
Si1 N3 Zn1 113.60(12) . . ?
Si1 N3 Si2 123.59(13) . . ?
N4 C39 C40 123.5(2) . . ?
N4 C39 C42 119.7(2) . . ?
C40 C39 C42 116.8(2) . . ?
C21 C26 C30 123.2(2) . . ?
C25 C26 C21 118.2(2) . . ?
C25 C26 C30 118.6(2) . . ?
N5 C41 C40 123.4(2) . . ?
N5 C41 C46 119.7(2) . . ?
C46 C41 C40 116.9(2) . . ?
C41 C40 C39 125.7(2) . . ?
C43 C40 C39 116.7(2) . . ?
C43 C40 C41 117.6(2) . . ?
C64 C59 N5 119.8(2) . . ?
C60 C59 N5 119.6(2) . . ?
C60 C59 C64 120.6(2) . . ?
C26 C21 N2 119.3(2) . . ?
C22 C21 N2 119.9(2) . . ?
C22 C21 C26 120.7(2) . . ?
C52 C47 N4 121.4(2) . . ?
C52 C47 C48 121.3(2) . . ?
C48 C47 N4 117.2(2) . . ?
C50 C51 C52 120.9(2) . . ?
C24 C25 C26 121.6(2) . . ?
C64 C68 C69 112.5(2) . . ?
C64 C68 C70 110.7(2) . . ?
C69 C68 C70 110.1(2) . . ?
C59 C64 C68 121.7(2) . . ?
C63 C64 C59 118.5(2) . . ?
C63 C64 C68 119.7(2) . . ?
C47 C52 C51 118.6(2) . . ?
C47 C52 C56 124.3(2) . . ?
C51 C52 C56 117.2(2) . . ?
C10 C9 N1 120.9(2) . . ?
C10 C9 C14 121.2(2) . . ?
C14 C9 N1 117.8(2) . . ?
C59 C60 C65 122.8(2) . . ?
C61 C60 C59 118.5(2) . . ?
C61 C60 C65 118.6(2) . . ?
C11 C12 C13 119.7(2) . . ?
C9 C10 C15 124.1(2) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C15 117.8(2) . . ?
C25 C24 C23 119.8(2) . . ?
C44 C43 C40 123.5(2) . . ?
C8 C7 C6 120.2(2) . . ?
C45 C46 C41 123.0(2) . . ?
C26 C30 C32 110.0(2) . . ?
C26 C30 C31 112.2(2) . . ?
C32 C30 C31 110.3(2) . . ?
C62 C61 C60 121.3(2) . . ?
C60 C65 C66 112.7(2) . . ?
C60 C65 C67 110.0(2) . . ?
C67 C65 C66 109.8(2) . . ?
C7 C8 C3 122.9(2) . . ?
C12 C11 C10 121.5(2) . . ?
N2 C3 C8 119.6(2) . . ?
N2 C3 C2 123.4(2) . . ?
C8 C3 C2 116.9(2) . . ?
C14 C18 C20 111.3(2) . . ?
C14 C18 C19 113.8(2) . . ?
C20 C18 C19 109.4(2) . . ?
N1 C1 C4 119.7(2) . . ?
N1 C1 C2 123.6(2) . . ?
C2 C1 C4 116.7(2) . . ?
C52 C56 C57 111.6(2) . . ?
C52 C56 C58 111.2(2) . . ?
C58 C56 C57 108.8(2) . . ?
C10 C15 C16 111.2(2) . . ?
C10 C15 C17 111.6(2) . . ?
C16 C15 C17 108.2(2) . . ?
C21 C22 C27 121.6(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C27 119.9(2) . . ?
C43 C44 C45 118.7(2) . . ?
C9 C14 C18 121.4(2) . . ?
C13 C14 C9 118.1(2) . . ?
C13 C14 C18 120.5(2) . . ?
C5 C6 C7 118.9(2) . . ?
C62 C63 C64 121.0(2) . . ?
C47 C48 C53 121.4(2) . . ?
C49 C48 C47 117.6(2) . . ?
C49 C48 C53 120.9(2) . . ?
C48 C53 C55 111.2(2) . . ?
C48 C53 C54 113.6(2) . . ?
C54 C53 C55 109.5(2) . . ?
C46 C45 C44 120.3(2) . . ?
C50 C49 C48 121.7(2) . . ?
C6 C5 C2 123.4(2) . . ?
C3 C2 C1 125.8(2) . . ?
C5 C2 C3 117.6(2) . . ?
C5 C2 C1 116.5(2) . . ?
C12 C13 C14 121.5(3) . . ?
C22 C27 C29 109.3(2) . . ?
C28 C27 C22 113.8(2) . . ?
C28 C27 C29 109.5(3) . . ?
C24 C23 C22 121.2(2) . . ?
C61 C62 C63 119.9(2) . . ?
C51 C50 C49 119.9(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 -3 5 0.0887 -10.5375 -2.9875 5.2612 -0.1588 -0.6599 0.7344
-2 -12 -3 0.0886 -1.5170 -12.4850 -2.6137 0.1208 0.5081 0.8528
5 -10 -6 0.0749 4.8043 -10.4603 -5.7048 0.2133 0.8923 0.3979
9 -5 -7 0.0637 9.3095 -4.7996 -6.7284 0.2290 0.9552 -0.1878
3 12 2 0.0716 3.1730 12.2585 1.5923 -0.0875 -0.3695 -0.9251
-1 12 4 0.0725 -1.0801 12.2146 4.0407 -0.1655 -0.6940 -0.7007
-8 7 7 0.0969 -8.2414 6.7853 6.6657 -0.2329 -0.9725 0.0090
-9 -2 -8 0.0675 -9.2349 -2.0676 -8.3317 0.7581 -0.3617 0.5427
3 -9 10 0.0604 2.6900 -8.6177 9.8308 -0.7999 0.3805 0.4642
9 3 8 0.0718 9.3883 3.0486 7.7098 -0.7112 0.3394 -0.6156
2 11 -7 0.0754 1.9125 11.0158 -6.7768 0.5079 -0.2410 -0.8270
-7 3 -10 0.0590 -7.0826 3.4930 -10.4682 0.9003 -0.4289 0.0734
3 4 13 0.0583 2.9970 4.0014 13.0002 -0.9320 -0.2239 -0.3348
-1 -2 -14 0.0344 -0.9975 -2.0008 -14.0000 0.9728 0.2849 0.1045
-4 -1 13 0.0847 -4.0013 -1.0008 12.9993 -0.8186 -0.4617 0.3265
-3 -1 -13 0.0291 -2.9978 -1.0013 -13.0003 0.9542 0.0894 0.1446
2 7 -12 0.0543 1.9997 7.0005 -11.9999 0.8369 0.0421 -0.6033
0 -2 -14 0.0229 0.0025 -2.0005 -13.9998 0.9513 0.3509 0.0553

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

data_Compound-8
_database_code_depnum_ccdc_archive 'CCDC 1897106'
loop_
_audit_author_name
_audit_author_address
'Robin Fulton'
;School of Chemical and Physical Sciences Victoria University of Wellington 
New Zealand
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H63 N2 P Te2 Zn'
_chemical_formula_sum            'C44 H63 N2 P Te2 Zn'
_chemical_formula_weight         971.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H63 N2 P Te2 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.374(3)
_cell_length_b                   10.6381(15)
_cell_length_c                   24.802(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.60(2)
_cell_angle_gamma                90
_cell_volume                     4719.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10063
_cell_measurement_temperature    290.45(17)
_cell_measurement_theta_max      71.6680
_cell_measurement_theta_min      4.1320
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    10.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1960
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2672
_exptl_crystal_size_mid          0.1753
_exptl_crystal_size_min          0.0967
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19454
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.931
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.45(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00   65.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104   38.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   94.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega   72.00  109.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   51.00   77.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   87.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   45.00  108.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   47.00   72.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   46.00   71.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   75.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   90.00  178.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   93.00  176.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00   88.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -125.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00  116.00   1.0000    4.2500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00   51.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -100.0000   86.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega    9.00   75.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 16 omega   -6.00   65.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -19.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 17 omega  -29.00   63.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega  -13.00   46.00   1.0000    1.0600
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000   90.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0289363000
_diffrn_orient_matrix_UB_12      -0.0986398000
_diffrn_orient_matrix_UB_13      0.0490973000
_diffrn_orient_matrix_UB_21      0.0208622000
_diffrn_orient_matrix_UB_22      -0.0876151000
_diffrn_orient_matrix_UB_23      -0.0408717000
_diffrn_orient_matrix_UB_31      0.0783459000
_diffrn_orient_matrix_UB_32      0.0597725000
_diffrn_orient_matrix_UB_33      0.0209460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7838
_reflns_number_total             9004
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+3.8644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C33(H33), C27(H27), C39(H39), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C34(H34A,H34B), C43(H43A,H43B), C38(H38A,H38B), C42(H42A,
 H42B), C40(H40A,H40B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C6(H6), C13(H13), C7(H7), C12(H12), C25(H25),
 C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te2 Te 0.71545(2) 0.60383(3) 0.73197(2) 0.05762(11) Uani 1 1 d . . . . .
Te1 Te 0.89850(2) 0.41538(3) 0.77325(2) 0.05632(10) Uani 1 1 d . . . . .
Zn1 Zn 0.75550(3) 0.36359(5) 0.75767(2) 0.04096(13) Uani 1 1 d . . . . .
P1 P 0.84263(6) 0.61766(11) 0.73937(5) 0.0470(2) Uani 1 1 d . . . . .
N2 N 0.7287(2) 0.2900(3) 0.81912(14) 0.0410(7) Uani 1 1 d . . . . .
N1 N 0.70253(19) 0.2281(3) 0.69888(14) 0.0394(7) Uani 1 1 d . . . . .
C3 C 0.7059(2) 0.1698(4) 0.81949(17) 0.0413(9) Uani 1 1 d . . . . .
C1 C 0.6817(2) 0.1210(4) 0.71235(18) 0.0412(9) Uani 1 1 d . . . . .
C2 C 0.6895(2) 0.0847(4) 0.77167(18) 0.0400(8) Uani 1 1 d . . . . .
C10 C 0.7360(3) 0.2219(5) 0.61181(19) 0.0495(10) Uani 1 1 d . . . . .
C9 C 0.6876(2) 0.2601(4) 0.63854(17) 0.0431(9) Uani 1 1 d . . . . .
C21 C 0.7294(3) 0.3745(5) 0.86439(18) 0.0477(10) Uani 1 1 d . . . . .
C14 C 0.6247(3) 0.3362(5) 0.60865(19) 0.0485(10) Uani 1 1 d . . . . .
C5 C 0.6743(3) -0.0420(5) 0.7805(2) 0.0507(10) Uani 1 1 d . . . . .
H5 H 0.665477 -0.098035 0.749773 0.061 Uiso 1 1 calc R . . . .
C15 C 0.8037(3) 0.1390(5) 0.6416(2) 0.0591(12) Uani 1 1 d . . . . .
H15 H 0.809771 0.127519 0.682344 0.071 Uiso 1 1 calc R . . . .
C18 C 0.5701(3) 0.3775(5) 0.6362(2) 0.0560(11) Uani 1 1 d . . . . .
H18 H 0.599799 0.390604 0.677897 0.067 Uiso 1 1 calc R . . . .
C8 C 0.6961(3) 0.1214(5) 0.8703(2) 0.0554(11) Uani 1 1 d . . . . .
H8 H 0.700749 0.175968 0.900816 0.066 Uiso 1 1 calc R . . . .
C26 C 0.6649(3) 0.4426(5) 0.8572(2) 0.0582(12) Uani 1 1 d . . . . .
C4 C 0.6449(3) 0.0258(5) 0.6651(2) 0.0598(12) Uani 1 1 d . . . . .
H4A H 0.634368 0.063606 0.627574 0.090 Uiso 1 1 calc GR . . . .
H4B H 0.599041 -0.002176 0.667466 0.090 Uiso 1 1 calc GR . . . .
H4C H 0.677704 -0.044624 0.669971 0.090 Uiso 1 1 calc GR . . . .
C22 C 0.7965(3) 0.3947(5) 0.9128(2) 0.0597(13) Uani 1 1 d . . . . .
C11 C 0.7194(3) 0.2584(6) 0.5539(2) 0.0625(13) Uani 1 1 d . . . . .
H11 H 0.750240 0.232450 0.535125 0.075 Uiso 1 1 calc R . . . .
C6 C 0.6716(4) -0.0868(5) 0.8307(3) 0.0655(14) Uani 1 1 d . . . . .
H6 H 0.664159 -0.171968 0.835085 0.079 Uiso 1 1 calc R . . . .
C33 C 0.8464(3) 0.6579(5) 0.6684(2) 0.0552(11) Uani 1 1 d . . . . .
H33 H 0.823270 0.740759 0.657096 0.066 Uiso 1 1 calc R . . . .
C13 C 0.6118(3) 0.3701(6) 0.5517(2) 0.0638(14) Uani 1 1 d . . . . .
H13 H 0.570755 0.420098 0.531118 0.077 Uiso 1 1 calc R . . . .
C27 C 0.8656(3) 0.3150(7) 0.9249(2) 0.0734(17) Uani 1 1 d . . . . .
H27 H 0.860567 0.273787 0.888225 0.088 Uiso 1 1 calc R . . . .
C7 C 0.6802(3) -0.0033(6) 0.8753(2) 0.0675(14) Uani 1 1 d . . . . .
H7 H 0.675189 -0.031316 0.909103 0.081 Uiso 1 1 calc R . . . .
C12 C 0.6587(3) 0.3312(6) 0.5247(2) 0.0715(16) Uani 1 1 d . . . . .
H12 H 0.648675 0.354887 0.486314 0.086 Uiso 1 1 calc R . . . .
C39 C 0.8916(3) 0.7445(5) 0.7907(2) 0.0603(12) Uani 1 1 d . . . . .
H39 H 0.943250 0.746699 0.793066 0.072 Uiso 1 1 calc R . . . .
C30 C 0.5912(3) 0.4175(6) 0.8070(3) 0.0706(16) Uani 1 1 d . . . . .
H30 H 0.602360 0.368918 0.777807 0.085 Uiso 1 1 calc R . . . .
C25 C 0.6688(4) 0.5360(7) 0.8975(3) 0.0802(19) Uani 1 1 d . . . . .
H25 H 0.626723 0.583738 0.892985 0.096 Uiso 1 1 calc R . . . .
C16 C 0.8771(4) 0.1943(7) 0.6410(3) 0.0819(18) Uani 1 1 d . . . . .
H16A H 0.875124 0.194641 0.601690 0.123 Uiso 1 1 calc GR . . . .
H16B H 0.918551 0.143907 0.665136 0.123 Uiso 1 1 calc GR . . . .
H16C H 0.883281 0.278787 0.655695 0.123 Uiso 1 1 calc GR . . . .
C44 C 0.8568(4) 0.8721(6) 0.7683(3) 0.0748(16) Uani 1 1 d . . . . .
H44A H 0.804422 0.871118 0.762882 0.090 Uiso 1 1 calc R . . . .
H44B H 0.859628 0.889074 0.730824 0.090 Uiso 1 1 calc R . . . .
C31 C 0.5500(4) 0.5320(7) 0.7773(3) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.531596 0.575765 0.802904 0.130 Uiso 1 1 calc GR . . . .
H31B H 0.508731 0.508205 0.742341 0.130 Uiso 1 1 calc GR . . . .
H31C H 0.583077 0.585996 0.767393 0.130 Uiso 1 1 calc GR . . . .
C19 C 0.5307(3) 0.4999(7) 0.6129(3) 0.0792(17) Uani 1 1 d . . . . .
H19A H 0.566876 0.563343 0.615148 0.119 Uiso 1 1 calc GR . . . .
H19B H 0.502779 0.525205 0.635792 0.119 Uiso 1 1 calc GR . . . .
H19C H 0.497182 0.488957 0.572979 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.7971(4) 0.4882(7) 0.9523(2) 0.0805(18) Uani 1 1 d . . . . .
H23 H 0.840591 0.503239 0.984873 0.097 Uiso 1 1 calc R . . . .
C34 C 0.8029(4) 0.5666(6) 0.6211(3) 0.0759(17) Uani 1 1 d . . . . .
H34A H 0.750844 0.567143 0.616451 0.091 Uiso 1 1 calc R . . . .
H34B H 0.822272 0.482350 0.632245 0.091 Uiso 1 1 calc R . . . .
C24 C 0.7349(5) 0.5575(7) 0.9440(3) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.737197 0.621089 0.970377 0.114 Uiso 1 1 calc R . . . .
C43 C 0.8976(5) 0.9762(7) 0.8118(4) 0.100(2) Uani 1 1 d . . . . .
H43A H 0.948367 0.983556 0.813622 0.120 Uiso 1 1 calc R . . . .
H43B H 0.872547 1.055799 0.798141 0.120 Uiso 1 1 calc R . . . .
C20 C 0.5134(4) 0.2759(7) 0.6322(4) 0.089(2) Uani 1 1 d . . . . .
H20A H 0.483467 0.259086 0.591945 0.134 Uiso 1 1 calc GR . . . .
H20B H 0.481734 0.303855 0.651632 0.134 Uiso 1 1 calc GR . . . .
H20C H 0.538987 0.200660 0.650617 0.134 Uiso 1 1 calc GR . . . .
C29 C 0.8727(4) 0.2119(8) 0.9694(3) 0.097(2) Uani 1 1 d . . . . .
H29A H 0.872720 0.248965 1.004715 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.918642 0.166857 0.977782 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.831336 0.154948 0.953840 0.146 Uiso 1 1 calc GR . . . .
C17 C 0.7941(5) 0.0090(6) 0.6127(3) 0.094(2) Uani 1 1 d . . . . .
H17A H 0.754357 -0.035273 0.618567 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.839749 -0.037746 0.629988 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.782203 0.018807 0.571666 0.141 Uiso 1 1 calc GR . . . .
C38 C 0.9266(4) 0.6680(7) 0.6727(3) 0.0820(19) Uani 1 1 d . . . . .
H38A H 0.952372 0.732051 0.701148 0.098 Uiso 1 1 calc R . . . .
H38B H 0.951888 0.588654 0.686455 0.098 Uiso 1 1 calc R . . . .
C42 C 0.8995(5) 0.9490(8) 0.8722(4) 0.108(3) Uani 1 1 d . . . . .
H42A H 0.927869 1.014097 0.898896 0.130 Uiso 1 1 calc R . . . .
H42B H 0.848953 0.950228 0.871158 0.130 Uiso 1 1 calc R . . . .
C28 C 0.9381(4) 0.3902(9) 0.9457(3) 0.108(3) Uani 1 1 d . . . . .
H28A H 0.934003 0.456722 0.918490 0.162 Uiso 1 1 calc GR . . . .
H28B H 0.978806 0.335909 0.948254 0.162 Uiso 1 1 calc GR . . . .
H28C H 0.947079 0.425349 0.983450 0.162 Uiso 1 1 calc GR . . . .
C40 C 0.8943(5) 0.7186(7) 0.8515(3) 0.097(2) Uani 1 1 d . . . . .
H40A H 0.919864 0.639536 0.865410 0.117 Uiso 1 1 calc R . . . .
H40B H 0.843746 0.710768 0.850017 0.117 Uiso 1 1 calc R . . . .
C32 C 0.5401(4) 0.3355(8) 0.8272(4) 0.111(3) Uani 1 1 d . . . . .
H32A H 0.564873 0.257682 0.842683 0.167 Uiso 1 1 calc GR . . . .
H32B H 0.494342 0.318437 0.794504 0.167 Uiso 1 1 calc GR . . . .
H32C H 0.529103 0.379088 0.856807 0.167 Uiso 1 1 calc GR . . . .
C35 C 0.8086(5) 0.6020(8) 0.5624(3) 0.103(3) Uani 1 1 d . . . . .
H35A H 0.782324 0.539523 0.533196 0.124 Uiso 1 1 calc R . . . .
H35B H 0.784258 0.682399 0.549281 0.124 Uiso 1 1 calc R . . . .
C36 C 0.8874(6) 0.6101(8) 0.5673(4) 0.112(3) Uani 1 1 d . . . . .
H36A H 0.888335 0.637658 0.530285 0.135 Uiso 1 1 calc R . . . .
H36B H 0.910176 0.527441 0.575868 0.135 Uiso 1 1 calc R . . . .
C37 C 0.9317(5) 0.7007(8) 0.6148(4) 0.104(3) Uani 1 1 d . . . . .
H37A H 0.912972 0.785304 0.603575 0.125 Uiso 1 1 calc R . . . .
H37B H 0.983685 0.698985 0.619212 0.125 Uiso 1 1 calc R . . . .
C41 C 0.9345(5) 0.8228(9) 0.8939(3) 0.118(3) Uani 1 1 d . . . . .
H41A H 0.932552 0.805788 0.931662 0.142 Uiso 1 1 calc R . . . .
H41B H 0.986646 0.824540 0.898726 0.142 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 Zn1 2.6757(7) . ?
Te2 P1 2.4038(12) . ?
Te1 Zn1 2.7030(8) . ?
Te1 P1 2.4103(13) . ?
Zn1 N2 1.953(3) . ?
Zn1 N1 2.026(3) . ?
P1 C33 1.841(5) . ?
P1 C39 1.848(5) . ?
N2 C3 1.354(6) . ?
N2 C21 1.434(5) . ?
N1 C1 1.295(5) . ?
N1 C9 1.451(5) . ?
C3 C2 1.428(6) . ?
C3 C8 1.441(6) . ?
C1 C2 1.472(5) . ?
C1 C4 1.506(6) . ?
C2 C5 1.414(6) . ?
C10 C9 1.401(6) . ?
C10 C15 1.516(7) . ?
C10 C11 1.400(6) . ?
C9 C14 1.412(7) . ?
C21 C26 1.396(7) . ?
C21 C22 1.406(7) . ?
C14 C18 1.528(7) . ?
C14 C13 1.385(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(7) . ?
C15 H15 0.9800 . ?
C15 C16 1.544(8) . ?
C15 C17 1.535(8) . ?
C18 H18 0.9800 . ?
C18 C19 1.508(8) . ?
C18 C20 1.517(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.377(8) . ?
C26 C30 1.515(8) . ?
C26 C25 1.390(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C22 C27 1.514(8) . ?
C22 C23 1.394(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(8) . ?
C33 H33 0.9800 . ?
C33 C34 1.507(8) . ?
C33 C38 1.520(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.382(8) . ?
C27 H27 0.9800 . ?
C27 C29 1.524(10) . ?
C27 C28 1.523(10) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C39 H39 0.9800 . ?
C39 C44 1.522(8) . ?
C39 C40 1.513(9) . ?
C30 H30 0.9800 . ?
C30 C31 1.488(9) . ?
C30 C32 1.539(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.374(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.536(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.359(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.549(8) . ?
C24 H24 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.512(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.516(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.507(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.520(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.486(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.510(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
P1 Te2 Zn1 81.11(3) . . ?
P1 Te1 Zn1 80.43(3) . . ?
Te2 Zn1 Te1 91.53(2) . . ?
N2 Zn1 Te2 115.42(11) . . ?
N2 Zn1 Te1 122.37(11) . . ?
N2 Zn1 N1 93.65(14) . . ?
N1 Zn1 Te2 119.18(10) . . ?
N1 Zn1 Te1 117.10(10) . . ?
Te2 P1 Te1 106.37(5) . . ?
C33 P1 Te2 110.97(18) . . ?
C33 P1 Te1 111.30(17) . . ?
C33 P1 C39 106.9(3) . . ?
C39 P1 Te2 109.70(17) . . ?
C39 P1 Te1 111.67(18) . . ?
C3 N2 Zn1 124.7(3) . . ?
C3 N2 C21 119.5(3) . . ?
C21 N2 Zn1 115.7(3) . . ?
C1 N1 Zn1 124.2(3) . . ?
C1 N1 C9 120.9(3) . . ?
C9 N1 Zn1 114.9(3) . . ?
N2 C3 C2 124.2(3) . . ?
N2 C3 C8 119.8(4) . . ?
C2 C3 C8 116.0(4) . . ?
N1 C1 C2 124.5(4) . . ?
N1 C1 C4 119.5(4) . . ?
C2 C1 C4 116.0(4) . . ?
C3 C2 C1 124.6(4) . . ?
C5 C2 C3 118.0(4) . . ?
C5 C2 C1 117.2(4) . . ?
C9 C10 C15 123.4(4) . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 C15 118.4(4) . . ?
C10 C9 N1 121.0(4) . . ?
C10 C9 C14 121.2(4) . . ?
C14 C9 N1 117.7(4) . . ?
C26 C21 N2 119.1(4) . . ?
C26 C21 C22 121.3(4) . . ?
C22 C21 N2 119.4(4) . . ?
C9 C14 C18 122.4(4) . . ?
C13 C14 C9 117.7(5) . . ?
C13 C14 C18 119.9(5) . . ?
C2 C5 H5 117.9 . . ?
C6 C5 C2 124.2(5) . . ?
C6 C5 H5 117.9 . . ?
C10 C15 H15 108.2 . . ?
C10 C15 C16 113.7(5) . . ?
C10 C15 C17 111.7(5) . . ?
C16 C15 H15 108.2 . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 106.6(5) . . ?
C14 C18 H18 106.7 . . ?
C19 C18 C14 114.4(4) . . ?
C19 C18 H18 106.7 . . ?
C19 C18 C20 110.0(5) . . ?
C20 C18 C14 112.0(5) . . ?
C20 C18 H18 106.7 . . ?
C3 C8 H8 118.9 . . ?
C7 C8 C3 122.1(5) . . ?
C7 C8 H8 118.9 . . ?
C21 C26 C30 121.9(4) . . ?
C25 C26 C21 118.7(5) . . ?
C25 C26 C30 119.3(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C22 C27 122.8(4) . . ?
C23 C22 C21 117.6(5) . . ?
C23 C22 C27 119.5(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(5) . . ?
C7 C6 H6 120.8 . . ?
P1 C33 H33 107.4 . . ?
C34 C33 P1 112.2(4) . . ?
C34 C33 H33 107.4 . . ?
C34 C33 C38 110.6(5) . . ?
C38 C33 P1 111.4(4) . . ?
C38 C33 H33 107.4 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.3 . . ?
C22 C27 H27 107.5 . . ?
C22 C27 C29 111.9(5) . . ?
C22 C27 C28 113.7(6) . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C28 C27 C29 108.5(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
P1 C39 H39 107.5 . . ?
C44 C39 P1 111.2(4) . . ?
C44 C39 H39 107.5 . . ?
C40 C39 P1 111.4(4) . . ?
C40 C39 H39 107.5 . . ?
C40 C39 C44 111.5(5) . . ?
C26 C30 H30 107.1 . . ?
C26 C30 C32 110.8(6) . . ?
C31 C30 C26 114.8(6) . . ?
C31 C30 H30 107.1 . . ?
C31 C30 C32 109.6(5) . . ?
C32 C30 H30 107.1 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 C43 110.5(6) . . ?
H44A C44 H44B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.8(5) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C42 C43 C44 111.5(7) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C38 H38A 109.0 . . ?
C33 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C37 C38 C33 112.8(6) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C41 C42 C43 111.1(7) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C41 111.6(7) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.3(7) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.1(6) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 C38 111.6(6) . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C42 C41 C40 111.2(7) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 7.3 0.0 ?
2 0.053 -0.012 0.413 11.6 0.0 ?
3 -0.053 0.012 0.587 11.6 0.0 ?
4 0.000 0.500 0.500 7.3 0.0 ?
5 -0.053 0.488 0.087 11.6 0.0 ?
6 0.053 0.512 0.913 11.6 0.0 ?
7 0.195 0.197 0.069 10.0 0.0 ?
8 0.195 0.303 0.569 10.0 0.0 ?
9 0.500 0.000 0.500 256.3 40.8 'partial hexane'
10 0.500 0.500 0.000 256.3 40.8 'partial hexane'
11 0.805 0.697 0.431 10.0 0.0 ?
12 0.805 0.803 0.931 10.0 0.0 ?


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

data_Compound-7
_database_code_depnum_ccdc_archive 'CCDC 1897105'
loop_
_audit_author_name
_audit_author_address
'Robin Fulton'
;School of Chemical and Physical Sciences Victoria University of Wellington 
New Zealand
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H63 N2 P Se2 Zn'
_chemical_formula_sum            'C44 H63 N2 P Se2 Zn'
_chemical_formula_weight         874.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H63 N2 P Se2 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0660(2)
_cell_length_b                   10.35150(10)
_cell_length_c                   24.6114(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.7020(10)
_cell_angle_gamma                90
_cell_volume                     4481.02(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21327
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      71.7010
_cell_measurement_theta_min      4.6390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.2631
_exptl_crystal_size_mid          0.1445
_exptl_crystal_size_min          0.1012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31720
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.661
_diffrn_reflns_theta_min         4.957
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   66.00  103.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104   57.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   56.00  102.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104   38.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   93.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104   57.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   91.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   51.00   86.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   84.00  133.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -86.0000 -129.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  145.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega  132.00  176.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  9 omega   59.00  104.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 10 omega   79.00  116.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega   55.00   99.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   96.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00   68.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   93.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00  114.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
 16 omega   46.00   71.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   62.00   89.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -125.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00  108.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 19 omega   53.00   80.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -86.0000 -129.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   83.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  173.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -60.0000 134

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00   94.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00   88.00   1.0000   15.4000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 24 omega   24.00   87.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -125.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
 25 omega   -2.00   24.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   15.00   41.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega    6.00   35.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 28 omega  -18.00   43.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000  -90.0000 61

#__ type_ start__ end____ width___ exp.time_
 29 omega  -30.00   -5.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega  -32.00   52.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -38.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   24.00   50.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   13.00   97.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 33 omega   31.00   56.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104   57.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega  -31.00   53.00   1.0000    3.8500
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -77.0000 -150.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0452315000
_diffrn_orient_matrix_UB_12      -0.0853520000
_diffrn_orient_matrix_UB_13      -0.0533488000
_diffrn_orient_matrix_UB_21      -0.0007127000
_diffrn_orient_matrix_UB_22      0.1110319000
_diffrn_orient_matrix_UB_23      -0.0418998000
_diffrn_orient_matrix_UB_31      0.0749241000
_diffrn_orient_matrix_UB_32      -0.0506631000
_diffrn_orient_matrix_UB_33      -0.0019772000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8518
_reflns_number_total             8690
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+6.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C33(H33), C18(H18), C39(H39), C30(H30), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C34(H34A,H34B), C44(H44A,H44B), C43(H43A,H43B), C36(H36A,
 H36B), C42(H42A,H42B), C35(H35A,H35B), C40(H40A,H40B), C41(H41A,H41B),
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C13(H13), C12(H12), C25(H25), C23(H23), C24(H24),
 C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.38204(2) 0.41230(2) 0.77538(2) 0.02300(7) Uani 1 1 d . . . . .
Se1 Se 0.50668(2) 0.58406(2) 0.72679(2) 0.02342(7) Uani 1 1 d . . . . .
Zn1 Zn 0.49931(2) 0.35666(3) 0.75830(2) 0.01846(7) Uani 1 1 d . . . . .
P1 P 0.40255(3) 0.59787(5) 0.74228(2) 0.01894(11) Uani 1 1 d . . . . .
N2 N 0.58784(10) 0.28306(18) 0.82082(8) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.49433(10) 0.21805(18) 0.70007(7) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.61366(11) 0.1617(2) 0.82161(9) 0.0191(4) Uani 1 1 d . . . . .
C1 C 0.52990(12) 0.1065(2) 0.71377(9) 0.0187(4) Uani 1 1 d . . . . .
C21 C 0.62901(12) 0.3725(2) 0.86643(9) 0.0215(4) Uani 1 1 d . . . . .
C9 C 0.44794(12) 0.2493(2) 0.63948(9) 0.0192(4) Uani 1 1 d . . . . .
C10 C 0.48012(12) 0.3302(2) 0.60911(9) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.58290(12) 0.0727(2) 0.77301(9) 0.0186(4) Uani 1 1 d . . . . .
C26 C 0.60932(13) 0.3888(2) 0.91554(10) 0.0259(5) Uani 1 1 d . . . . .
C15 C 0.56247(13) 0.3753(2) 0.63673(10) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.574281 0.389116 0.678740 0.029 Uiso 1 1 calc R . . . .
C5 C 0.61021(13) -0.0567(2) 0.78212(10) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.589101 -0.114995 0.751336 0.029 Uiso 1 1 calc R . . . .
C8 C 0.67601(13) 0.1151(2) 0.87255(10) 0.0262(5) Uani 1 1 d . . . . .
H8 H 0.701302 0.172436 0.902918 0.031 Uiso 1 1 calc R . . . .
C14 C 0.37228(12) 0.2071(2) 0.61361(10) 0.0217(4) Uani 1 1 d . . . . .
C22 C 0.68484(13) 0.4499(2) 0.85850(10) 0.0257(5) Uani 1 1 d . . . . .
C11 C 0.43441(14) 0.3649(2) 0.55141(10) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.454276 0.417925 0.530365 0.032 Uiso 1 1 calc R . . . .
C38 C 0.24912(13) 0.6553(2) 0.68432(11) 0.0271(5) Uani 1 1 d . . . . .
H38A H 0.238997 0.575070 0.700352 0.033 Uiso 1 1 calc R . . . .
H38B H 0.255008 0.723018 0.712979 0.033 Uiso 1 1 calc R . . . .
C34 C 0.31433(14) 0.5458(2) 0.62439(10) 0.0266(5) Uani 1 1 d . . . . .
H34A H 0.306003 0.459815 0.636440 0.032 Uiso 1 1 calc R . . . .
H34B H 0.360665 0.544030 0.616880 0.032 Uiso 1 1 calc R . . . .
C33 C 0.32331(12) 0.6418(2) 0.67393(10) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.334880 0.726456 0.661558 0.027 Uiso 1 1 calc R . . . .
C44 C 0.41558(14) 0.8596(2) 0.77210(10) 0.0269(5) Uani 1 1 d . . . . .
H44A H 0.459422 0.864022 0.761376 0.032 Uiso 1 1 calc R . . . .
H44B H 0.370465 0.875119 0.736899 0.032 Uiso 1 1 calc R . . . .
C13 C 0.32973(13) 0.2443(2) 0.55559(10) 0.0267(5) Uani 1 1 d . . . . .
H13 H 0.279757 0.216037 0.537332 0.032 Uiso 1 1 calc R . . . .
C4 C 0.51837(14) 0.0078(2) 0.66624(10) 0.0266(5) Uani 1 1 d . . . . .
H4A H 0.488934 -0.062887 0.671365 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.566874 -0.023402 0.668612 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.491938 0.046821 0.628405 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.33580(13) 0.1205(2) 0.64538(10) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.373259 0.104349 0.685268 0.030 Uiso 1 1 calc R . . . .
C39 C 0.41095(12) 0.7252(2) 0.79613(10) 0.0223(4) Uani 1 1 d . . . . .
H39 H 0.365118 0.722339 0.805029 0.027 Uiso 1 1 calc R . . . .
C12 C 0.36019(14) 0.3219(3) 0.52492(10) 0.0303(5) Uani 1 1 d . . . . .
H12 H 0.330852 0.345514 0.486326 0.036 Uiso 1 1 calc R . . . .
C25 C 0.64466(15) 0.4886(3) 0.95474(10) 0.0321(5) Uani 1 1 d . . . . .
H25 H 0.632135 0.501774 0.987286 0.038 Uiso 1 1 calc R . . . .
C23 C 0.71826(15) 0.5480(3) 0.89897(11) 0.0322(6) Uani 1 1 d . . . . .
H23 H 0.754882 0.600625 0.894024 0.039 Uiso 1 1 calc R . . . .
C24 C 0.69781(16) 0.5682(3) 0.94632(11) 0.0358(6) Uani 1 1 d . . . . .
H24 H 0.719744 0.635265 0.972525 0.043 Uiso 1 1 calc R . . . .
C43 C 0.42210(16) 0.9636(3) 0.81760(12) 0.0355(6) Uani 1 1 d . . . . .
H43A H 0.429112 1.046875 0.802320 0.043 Uiso 1 1 calc R . . . .
H43B H 0.375059 0.966947 0.824058 0.043 Uiso 1 1 calc R . . . .
C36 C 0.17388(15) 0.5913(3) 0.57827(11) 0.0333(6) Uani 1 1 d . . . . .
H36A H 0.161530 0.506694 0.589007 0.040 Uiso 1 1 calc R . . . .
H36B H 0.132718 0.617980 0.542243 0.040 Uiso 1 1 calc R . . . .
C16 C 0.57761(15) 0.5028(3) 0.61190(12) 0.0344(6) Uani 1 1 d . . . . .
H16A H 0.573191 0.490009 0.572075 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.627955 0.532383 0.635437 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.541178 0.566147 0.612588 0.052 Uiso 1 1 calc GR . . . .
C42 C 0.48775(16) 0.9394(3) 0.87600(12) 0.0349(6) Uani 1 1 d . . . . .
H42A H 0.535435 0.949174 0.870895 0.042 Uiso 1 1 calc R . . . .
H42B H 0.486499 1.003003 0.904539 0.042 Uiso 1 1 calc R . . . .
C19 C 0.26526(14) 0.1821(3) 0.65029(12) 0.0332(6) Uani 1 1 d . . . . .
H19A H 0.279654 0.260035 0.673053 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.243260 0.122825 0.669267 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.228731 0.201945 0.611612 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.66490(15) -0.1009(3) 0.83262(12) 0.0324(6) Uani 1 1 d . . . . .
H6 H 0.678959 -0.187506 0.837076 0.039 Uiso 1 1 calc R . . . .
C35 C 0.24727(15) 0.5834(3) 0.56783(11) 0.0334(6) Uani 1 1 d . . . . .
H35A H 0.257460 0.666466 0.554117 0.040 Uiso 1 1 calc R . . . .
H35B H 0.241678 0.519944 0.537448 0.040 Uiso 1 1 calc R . . . .
C40 C 0.47954(15) 0.7013(3) 0.85380(11) 0.0329(6) Uani 1 1 d . . . . .
H40A H 0.475071 0.616908 0.869255 0.039 Uiso 1 1 calc R . . . .
H40B H 0.525876 0.702583 0.846282 0.039 Uiso 1 1 calc R . . . .
C41 C 0.48367(17) 0.8053(3) 0.89912(11) 0.0380(6) Uani 1 1 d . . . . .
H41A H 0.439136 0.799083 0.908902 0.046 Uiso 1 1 calc R . . . .
H41B H 0.528205 0.790547 0.934834 0.046 Uiso 1 1 calc R . . . .
C30 C 0.55523(14) 0.2971(3) 0.92856(10) 0.0294(5) Uani 1 1 d . . . . .
H30 H 0.528161 0.246650 0.892892 0.035 Uiso 1 1 calc R . . . .
C17 C 0.61735(14) 0.2722(3) 0.63225(13) 0.0364(6) Uani 1 1 d . . . . .
H17A H 0.610253 0.193828 0.650360 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.668704 0.301811 0.652037 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.607592 0.256206 0.591553 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.69939(14) -0.0116(3) 0.87772(11) 0.0332(6) Uani 1 1 d . . . . .
H7 H 0.738944 -0.038517 0.911930 0.040 Uiso 1 1 calc R . . . .
C37 C 0.18159(13) 0.6874(3) 0.62719(11) 0.0306(5) Uani 1 1 d . . . . .
H37A H 0.135222 0.686939 0.634669 0.037 Uiso 1 1 calc R . . . .
H37B H 0.188160 0.773617 0.614415 0.037 Uiso 1 1 calc R . . . .
C27 C 0.71165(14) 0.4241(3) 0.80870(12) 0.0326(6) Uani 1 1 d . . . . .
H27 H 0.673877 0.368163 0.780021 0.039 Uiso 1 1 calc R . . . .
C20 C 0.31224(16) -0.0096(3) 0.61403(13) 0.0377(6) Uani 1 1 d . . . . .
H20A H 0.278597 0.004690 0.573845 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.286712 -0.060083 0.633555 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.356626 -0.054967 0.615009 0.057 Uiso 1 1 calc GR . . . .
C28 C 0.71886(16) 0.5461(3) 0.77627(12) 0.0392(6) Uani 1 1 d . . . . .
H28A H 0.671687 0.592732 0.762895 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.730737 0.522560 0.743063 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.758672 0.599653 0.802478 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.49658(16) 0.3660(3) 0.94558(12) 0.0390(6) Uani 1 1 d . . . . .
H31A H 0.521792 0.414015 0.981211 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.463124 0.303594 0.951735 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.467665 0.424003 0.914596 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.59986(17) 0.2025(3) 0.97808(12) 0.0391(6) Uani 1 1 d . . . . .
H32A H 0.634609 0.153727 0.966471 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.565057 0.144706 0.985327 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.627757 0.250069 1.013324 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.78753(18) 0.3510(3) 0.83190(16) 0.0509(8) Uani 1 1 d . . . . .
H29A H 0.825437 0.402653 0.861021 0.076 Uiso 1 1 calc GR . . . .
H29B H 0.803165 0.333768 0.799914 0.076 Uiso 1 1 calc GR . . . .
H29C H 0.781471 0.270958 0.849277 0.076 Uiso 1 1 calc GR . . . .


_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
Se2 Zn1 2.4965(4) . ?
Se2 P1 2.1799(6) . ?
Se1 Zn1 2.4993(4) . ?
Se1 P1 2.1659(6) . ?
Zn1 N2 1.9475(17) . ?
Zn1 N1 2.0042(18) . ?
P1 C33 1.832(2) . ?
P1 C39 1.832(2) . ?
N2 C3 1.347(3) . ?
N2 C21 1.433(3) . ?
N1 C1 1.315(3) . ?
N1 C9 1.446(3) . ?
C3 C2 1.443(3) . ?
C3 C8 1.438(3) . ?
C1 C2 1.460(3) . ?
C1 C4 1.504(3) . ?
C21 C26 1.407(3) . ?
C21 C22 1.405(3) . ?
C9 C10 1.411(3) . ?
C9 C14 1.403(3) . ?
C10 C15 1.524(3) . ?
C10 C11 1.396(3) . ?
C2 C5 1.423(3) . ?
C26 C25 1.397(3) . ?
C26 C30 1.523(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.529(3) . ?
C15 C17 1.528(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.376(4) . ?
C14 C13 1.397(3) . ?
C14 C18 1.523(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.522(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C33 1.538(3) . ?
C38 C37 1.532(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.531(3) . ?
C34 C35 1.533(3) . ?
C33 H33 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C39 1.528(3) . ?
C44 C43 1.523(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.535(3) . ?
C18 C20 1.530(3) . ?
C39 H39 0.9800 . ?
C39 C40 1.534(3) . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.519(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.519(4) . ?
C36 C37 1.525(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.513(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.398(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.530(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C31 1.515(4) . ?
C30 C32 1.539(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.528(4) . ?
C27 C29 1.534(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
P1 Se2 Zn1 80.732(17) . . ?
P1 Se1 Zn1 80.934(18) . . ?
Se2 Zn1 Se1 89.780(12) . . ?
N2 Zn1 Se2 121.11(6) . . ?
N2 Zn1 Se1 118.57(6) . . ?
N2 Zn1 N1 94.15(7) . . ?
N1 Zn1 Se2 119.16(5) . . ?
N1 Zn1 Se1 116.44(5) . . ?
Se1 P1 Se2 108.45(2) . . ?
C33 P1 Se2 111.02(8) . . ?
C33 P1 Se1 109.98(8) . . ?
C39 P1 Se2 110.00(8) . . ?
C39 P1 Se1 110.16(7) . . ?
C39 P1 C33 107.24(10) . . ?
C3 N2 Zn1 125.23(14) . . ?
C3 N2 C21 120.31(17) . . ?
C21 N2 Zn1 114.33(14) . . ?
C1 N1 Zn1 124.58(14) . . ?
C1 N1 C9 120.68(18) . . ?
C9 N1 Zn1 114.74(13) . . ?
N2 C3 C2 123.67(19) . . ?
N2 C3 C8 120.0(2) . . ?
C8 C3 C2 116.3(2) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 C4 119.39(19) . . ?
C2 C1 C4 116.78(19) . . ?
C26 C21 N2 120.2(2) . . ?
C22 C21 N2 118.4(2) . . ?
C22 C21 C26 121.2(2) . . ?
C10 C9 N1 117.46(19) . . ?
C14 C9 N1 120.7(2) . . ?
C14 C9 C10 121.7(2) . . ?
C9 C10 C15 121.96(19) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C15 120.4(2) . . ?
C3 C2 C1 125.3(2) . . ?
C5 C2 C3 117.61(19) . . ?
C5 C2 C1 117.0(2) . . ?
C21 C26 C30 122.2(2) . . ?
C25 C26 C21 117.7(2) . . ?
C25 C26 C30 120.0(2) . . ?
C10 C15 H15 107.1 . . ?
C10 C15 C16 114.0(2) . . ?
C10 C15 C17 111.7(2) . . ?
C16 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C17 C15 C16 109.5(2) . . ?
C2 C5 H5 117.7 . . ?
C6 C5 C2 124.5(2) . . ?
C6 C5 H5 117.7 . . ?
C3 C8 H8 119.0 . . ?
C7 C8 C3 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C14 C18 122.94(19) . . ?
C13 C14 C9 117.9(2) . . ?
C13 C14 C18 119.2(2) . . ?
C21 C22 C27 121.3(2) . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 C27 120.0(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
H38A C38 H38B 108.0 . . ?
C33 C38 H38A 109.3 . . ?
C33 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C33 111.6(2) . . ?
H34A C34 H34B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.8(2) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
P1 C33 H33 107.6 . . ?
C38 C33 P1 110.81(16) . . ?
C38 C33 H33 107.6 . . ?
C34 C33 P1 111.65(15) . . ?
C34 C33 C38 111.33(19) . . ?
C34 C33 H33 107.6 . . ?
H44A C44 H44B 108.0 . . ?
C39 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 C39 111.1(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C18 H18 108.3 . . ?
C14 C18 C19 112.6(2) . . ?
C14 C18 C20 111.2(2) . . ?
C19 C18 H18 108.3 . . ?
C20 C18 H18 108.3 . . ?
C20 C18 C19 108.0(2) . . ?
P1 C39 H39 107.7 . . ?
C44 C39 P1 112.18(15) . . ?
C44 C39 H39 107.7 . . ?
C44 C39 C40 110.4(2) . . ?
C40 C39 P1 111.03(17) . . ?
C40 C39 H39 107.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C42 C43 C44 112.5(2) . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H36A C36 H36B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.7(2) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C41 C42 C43 111.4(2) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.6(2) . . ?
C7 C6 H6 121.2 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 C34 111.1(2) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.3(2) . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C42 C41 C40 111.5(2) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C26 C30 H30 108.0 . . ?
C26 C30 C32 110.5(2) . . ?
C31 C30 C26 113.4(2) . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 108.8(2) . . ?
C32 C30 H30 108.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 C38 111.9(2) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C22 C27 H27 107.6 . . ?
C22 C27 C28 113.7(2) . . ?
C22 C27 C29 110.4(2) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 109.9(2) . . ?
C29 C27 H27 107.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 236.5 47.5 hexane
2 0.500 0.000 0.500 236.5 47.5 hexane


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 -4 5 0.1021 6.4006 -4.4364 4.8240 -0.1682 -0.6993 0.6948
10 -4 0 0.1028 9.6074 -3.7208 -0.3565 -0.0980 -0.4050 0.9090
10 1 -13 0.0715 10.4209 0.8249 -12.9546 0.1494 0.6270 0.7646
2 4 -12 0.0685 1.5958 4.1125 -12.2906 0.2325 0.9705 -0.0645
-9 -2 14 0.0662 -9.1116 -1.6849 13.8187 -0.1813 -0.7596 -0.6246
3 -6 -5 0.1133 3.3210 -6.2972 -4.8798 0.6476 -0.4971 0.5775
12 -2 -6 0.0915 11.9768 -1.7064 -6.0432 -0.0737 0.0552 0.9958
12 1 -4 0.0870 12.0762 1.3160 -4.4228 -0.4226 0.3228 0.8469
3 6 2 0.1180 3.3018 6.2529 2.0328 -0.7915 0.6067 -0.0734
-12 -1 5 0.0544 -12.3071 -0.5478 4.9438 0.3397 -0.2592 -0.9041
-11 3 8 0.0779 -11.0000 2.9999 7.9998 -0.1853 0.0057 -0.9920
4 4 8 0.1051 3.9997 4.0000 8.0011 -0.9492 0.1060 0.0812
-5 -4 -8 0.0928 -4.9997 -4.0000 -7.5011 0.9677 -0.1263 -0.1571
6 -5 -11 0.1088 6.0001 -4.9999 -10.5005 0.7155 -0.1195 0.7236
0 0 -14 0.0551 0.0000 0.0001 -14.4998 0.7735 0.6076 0.0287
-2 0 15 0.0369 -2.0000 -0.0001 15.4997 -0.7364 -0.6480 -0.1805
4 -1 12 0.0703 3.9999 -1.0001 11.9999 -0.7357 -0.6167 0.3266

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

data_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1897104'
loop_
_audit_author_name
_audit_author_address
'Robin Fulton'
;School of Chemical and Physical Sciences Victoria University of Wellington 
New Zealand
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H51 N2 P Zn'
_chemical_formula_sum            'C44 H51 N2 P Zn'
_chemical_formula_weight         704.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H51 N2 P Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9460(3)
_cell_length_b                   13.4527(3)
_cell_length_c                   13.6087(4)
_cell_angle_alpha                97.589(2)
_cell_angle_beta                 104.345(2)
_cell_angle_gamma                98.248(2)
_cell_volume                     1891.78(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8723
_cell_measurement_temperature    291.24(10)
_cell_measurement_theta_max      71.7240
_cell_measurement_theta_min      4.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.1862
_exptl_crystal_size_mid          0.1787
_exptl_crystal_size_min          0.1364
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.705
_diffrn_reflns_theta_min         4.354
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.24(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   38.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega   71.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   38.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega  108.00  155.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   84.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   64.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   50.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 10 omega   55.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
 12 omega   55.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 14 omega   56.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   44.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   45.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   71.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 107

#__ type_ start__ end____ width___ exp.time_
 21 omega   43.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 22 omega   26.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -125.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
 23 omega   18.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -38.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 24 omega    1.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 25 omega   23.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -125.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
 26 omega   34.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -99.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 27 omega  -13.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 28 omega  -30.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 29 omega  -33.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -38.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 30 omega   13.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000 -180.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1067640000
_diffrn_orient_matrix_UB_12      0.0337830000
_diffrn_orient_matrix_UB_13      0.0446738000
_diffrn_orient_matrix_UB_21      0.1016732000
_diffrn_orient_matrix_UB_22      0.0751785000
_diffrn_orient_matrix_UB_23      0.0871102000
_diffrn_orient_matrix_UB_31      -0.0101527000
_diffrn_orient_matrix_UB_32      0.0837770000
_diffrn_orient_matrix_UB_33      -0.0670814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6711
_reflns_number_total             7215
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7215
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+0.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C18(H18), C15(H15)
4.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C23(H23), C34(H34), C41(H41), C24(H24), C8(H8), C35(H35), C44(H44),
 C5(H5), C13(H13), C25(H25), C7(H7), C38(H38), C42(H42), C12(H12), C6(H6),
 C43(H43), C11(H11), C37(H37), C36(H36)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C19(H19A,H19B,
 H19C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C20(H20A,
 H20B,H20C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72255(2) 0.25204(2) 0.23424(2) 0.01825(7) Uani 1 1 d . . . . .
P1 P 0.52174(4) 0.27064(3) 0.14481(3) 0.02166(9) Uani 1 1 d . . . . .
N1 N 0.87788(12) 0.34620(10) 0.22528(10) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.82027(12) 0.16507(10) 0.30777(10) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.84619(15) 0.42500(12) 0.16627(13) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.99768(15) 0.34029(12) 0.26499(12) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.95054(14) 0.18329(12) 0.34831(12) 0.0196(3) Uani 1 1 d . . . . .
C21 C 0.74875(14) 0.07301(12) 0.32281(12) 0.0211(3) Uani 1 1 d . . . . .
C2 C 1.03554(15) 0.26695(12) 0.33125(12) 0.0212(3) Uani 1 1 d . . . . .
C39 C 0.39745(15) 0.18150(12) 0.17338(12) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.80150(16) 0.39851(13) 0.05891(13) 0.0264(3) Uani 1 1 d . . . . .
C40 C 0.27042(16) 0.19750(13) 0.14286(13) 0.0261(3) Uani 1 1 d . . . . .
H40 H 0.253918 0.255043 0.114530 0.031 Uiso 1 1 calc R . . . .
C33 C 0.50196(15) 0.39318(12) 0.21196(14) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.61813(17) -0.01594(15) 0.41324(15) 0.0338(4) Uani 1 1 d . U . . .
H23 H 0.583508 -0.017489 0.469034 0.041 Uiso 1 1 calc R . . . .
C26 C 0.72531(15) -0.01541(12) 0.24814(13) 0.0249(3) Uani 1 1 d . . . . .
C22 C 0.69797(15) 0.07340(13) 0.40774(13) 0.0259(3) Uani 1 1 d . . . . .
C34 C 0.45996(16) 0.40390(13) 0.30119(14) 0.0286(4) Uani 1 1 d . . . . .
H34 H 0.440221 0.346680 0.329864 0.034 Uiso 1 1 calc R . . . .
C41 C 0.16935(16) 0.12938(14) 0.15408(14) 0.0305(4) Uani 1 1 d . . . . .
H41 H 0.086200 0.142035 0.134341 0.037 Uiso 1 1 calc R . . . .
C30 C 0.78320(17) -0.01659(13) 0.15820(13) 0.0283(4) Uani 1 1 d . . . . .
H30 H 0.856273 0.040160 0.176610 0.034 Uiso 1 1 calc R . . . .
C24 C 0.58983(17) -0.10141(14) 0.33794(16) 0.0358(4) Uani 1 1 d . U . . .
H24 H 0.534115 -0.158881 0.341958 0.043 Uiso 1 1 calc R . . . .
C8 C 1.00743(16) 0.11642(13) 0.41082(13) 0.0248(3) Uani 1 1 d . . . . .
H8 H 0.954894 0.059733 0.420201 0.030 Uiso 1 1 calc R . . . .
C35 C 0.44729(18) 0.49904(14) 0.34767(17) 0.0372(4) Uani 1 1 d . . . . .
H35 H 0.418441 0.504914 0.406595 0.045 Uiso 1 1 calc R . . . .
C44 C 0.41740(16) 0.09335(13) 0.21256(13) 0.0273(4) Uani 1 1 d . . . . .
H44 H 0.500197 0.079965 0.232240 0.033 Uiso 1 1 calc R . . . .
C5 C 1.16828(16) 0.27923(13) 0.38224(14) 0.0279(4) Uani 1 1 d . . . . .
H5 H 1.223984 0.333830 0.372607 0.033 Uiso 1 1 calc R . . . .
C13 C 0.76570(19) 0.47489(15) 0.00364(15) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.736114 0.459780 -0.067823 0.042 Uiso 1 1 calc R . . . .
C25 C 0.64365(17) -0.10185(14) 0.25717(15) 0.0329(4) Uani 1 1 d . . . . .
H25 H 0.625682 -0.160442 0.207572 0.040 Uiso 1 1 calc R . . . .
C10 C 0.85529(17) 0.52372(13) 0.21931(15) 0.0288(4) Uani 1 1 d . . . . .
C27 C 0.72764(18) 0.16795(15) 0.48936(14) 0.0317(4) Uani 1 1 d . . . . .
H27 H 0.805906 0.210395 0.484663 0.038 Uiso 1 1 calc R . . . .
C4 C 1.10302(16) 0.41136(14) 0.24142(15) 0.0316(4) Uani 1 1 d . . . . .
H4A H 1.066028 0.445933 0.187187 0.047 Uiso 1 1 calc GR . . . .
H4B H 1.161961 0.372597 0.220113 0.047 Uiso 1 1 calc GR . . . .
H4C H 1.147824 0.460596 0.302030 0.047 Uiso 1 1 calc GR . . . .
C7 C 1.13617(17) 0.13189(14) 0.45777(14) 0.0309(4) Uani 1 1 d . . . . .
H7 H 1.168994 0.086565 0.498717 0.037 Uiso 1 1 calc R . . . .
C38 C 0.53057(17) 0.48035(13) 0.17069(16) 0.0326(4) Uani 1 1 d . . . . .
H38 H 0.557190 0.474926 0.110703 0.039 Uiso 1 1 calc R . . . .
C42 C 0.19167(17) 0.04273(14) 0.19450(14) 0.0319(4) Uani 1 1 d . . . . .
H42 H 0.124034 -0.002964 0.202505 0.038 Uiso 1 1 calc R . . . .
C18 C 0.79731(18) 0.29166(14) 0.00337(14) 0.0316(4) Uani 1 1 d . . . . .
H18 H 0.794414 0.245588 0.053167 0.038 Uiso 1 1 calc R . . . .
C12 C 0.7738(2) 0.57237(15) 0.05390(17) 0.0413(5) Uani 1 1 d . . . . .
H12 H 0.748688 0.622259 0.016076 0.050 Uiso 1 1 calc R . . . .
C6 C 1.21824(16) 0.21507(14) 0.44459(15) 0.0330(4) Uani 1 1 d . . . . .
H6 H 1.305504 0.226735 0.477645 0.040 Uiso 1 1 calc R . . . .
C43 C 0.31555(18) 0.02465(14) 0.22291(14) 0.0315(4) Uani 1 1 d . . . . .
H43 H 0.331020 -0.034104 0.249250 0.038 Uiso 1 1 calc R . . . .
C11 C 0.81863(19) 0.59683(14) 0.15970(17) 0.0380(4) Uani 1 1 d . . . . .
H11 H 0.824599 0.663408 0.192035 0.046 Uiso 1 1 calc R . . . .
C16 C 0.80602(19) 0.50788(15) 0.39010(15) 0.0363(4) Uani 1 1 d . . . . .
H16A H 0.732059 0.539452 0.372908 0.054 Uiso 1 1 calc GR . . . .
H16B H 0.843305 0.522645 0.463312 0.054 Uiso 1 1 calc GR . . . .
H16C H 0.780918 0.435402 0.367910 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.6863(2) 0.00145(15) 0.06267(15) 0.0377(4) Uani 1 1 d . . . . .
H31A H 0.614578 -0.054201 0.041542 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.726537 0.005886 0.007849 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.656953 0.063953 0.078768 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.6787(2) 0.25293(16) -0.08760(15) 0.0425(5) Uani 1 1 d . . . . .
H19A H 0.603373 0.263070 -0.066410 0.064 Uiso 1 1 calc GR . . . .
H19B H 0.673458 0.181549 -0.111105 0.064 Uiso 1 1 calc GR . . . .
H19C H 0.684696 0.289801 -0.142511 0.064 Uiso 1 1 calc GR . . . .
C37 C 0.51957(19) 0.57564(15) 0.21868(19) 0.0427(5) Uani 1 1 d . . . . .
H37 H 0.540745 0.633484 0.191353 0.051 Uiso 1 1 calc R . . . .
C15 C 0.90402(18) 0.54935(14) 0.33644(15) 0.0346(4) Uani 1 1 d . . . . .
H15 H 0.978829 0.516908 0.356997 0.042 Uiso 1 1 calc R . . . .
C36 C 0.47745(19) 0.58459(15) 0.30644(19) 0.0446(5) Uani 1 1 d . . . . .
H36 H 0.469433 0.648194 0.337723 0.054 Uiso 1 1 calc R . . . .
C32 C 0.8335(2) -0.11535(15) 0.13364(16) 0.0401(5) Uani 1 1 d . . . . .
H32A H 0.888263 -0.128799 0.195485 0.060 Uiso 1 1 calc GR . . . .
H32B H 0.881225 -0.107795 0.083798 0.060 Uiso 1 1 calc GR . . . .
H32C H 0.762475 -0.171129 0.106296 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.6198(2) 0.23010(18) 0.46883(17) 0.0467(5) Uani 1 1 d . . . . .
H28A H 0.604960 0.244326 0.399991 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.644191 0.293084 0.517077 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.542769 0.191787 0.476584 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.7530(2) 0.14369(19) 0.59854(16) 0.0480(5) Uani 1 1 d . . . . .
H29A H 0.675731 0.106498 0.607137 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.780032 0.206130 0.647607 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.818971 0.103225 0.609385 0.072 Uiso 1 1 calc GR . . . .
C20 C 0.9190(2) 0.2850(2) -0.0306(2) 0.0562(6) Uani 1 1 d . . . . .
H20A H 0.928478 0.332984 -0.075687 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.913334 0.217249 -0.066228 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.991914 0.300520 0.028829 0.084 Uiso 1 1 calc GR . . . .
C17 C 0.9479(3) 0.66337(19) 0.3764(2) 0.0728(9) Uani 1 1 d . . . . .
H17A H 1.007649 0.690656 0.341410 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.988615 0.674651 0.449060 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.875005 0.696698 0.363999 0.109 Uiso 1 1 calc GR . . . .


_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 P1 2.2996(4) . ?
Zn1 N1 2.0090(13) . ?
Zn1 N2 1.9110(13) . ?
P1 C39 1.8323(16) . ?
P1 C33 1.8444(17) . ?
N1 C9 1.443(2) . ?
N1 C1 1.307(2) . ?
N2 C3 1.3682(19) . ?
N2 C21 1.4341(19) . ?
C9 C14 1.400(2) . ?
C9 C10 1.403(2) . ?
C1 C2 1.458(2) . ?
C1 C4 1.515(2) . ?
C3 C2 1.436(2) . ?
C3 C8 1.422(2) . ?
C21 C26 1.406(2) . ?
C21 C22 1.401(2) . ?
C2 C5 1.422(2) . ?
C39 C40 1.405(2) . ?
C39 C44 1.386(2) . ?
C14 C13 1.396(2) . ?
C14 C18 1.522(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(2) . ?
C33 C34 1.399(3) . ?
C33 C38 1.394(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.403(2) . ?
C23 C24 1.377(3) . ?
C26 C30 1.511(2) . ?
C26 C25 1.400(2) . ?
C22 C27 1.512(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.533(2) . ?
C30 C32 1.538(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.368(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.391(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(3) . ?
C25 H25 0.9300 . ?
C10 C11 1.396(3) . ?
C10 C15 1.525(3) . ?
C27 H27 0.9800 . ?
C27 C28 1.534(3) . ?
C27 C29 1.530(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.391(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.395(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(3) . ?
C18 H18 0.9800 . ?
C18 C19 1.526(3) . ?
C18 C20 1.525(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(3) . ?
C6 H6 0.9300 . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.523(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C36 1.380(3) . ?
C15 H15 0.9800 . ?
C15 C17 1.523(3) . ?
C36 H36 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
N1 Zn1 P1 119.57(4) . . ?
N2 Zn1 P1 145.52(4) . . ?
N2 Zn1 N1 94.03(5) . . ?
C39 P1 Zn1 110.62(5) . . ?
C39 P1 C33 101.15(7) . . ?
C33 P1 Zn1 103.23(5) . . ?
C9 N1 Zn1 113.05(10) . . ?
C1 N1 Zn1 126.57(11) . . ?
C1 N1 C9 120.37(13) . . ?
C3 N2 Zn1 126.23(11) . . ?
C3 N2 C21 117.55(13) . . ?
C21 N2 Zn1 116.21(10) . . ?
C14 C9 N1 118.57(14) . . ?
C14 C9 C10 122.83(15) . . ?
C10 C9 N1 118.52(15) . . ?
N1 C1 C2 122.76(14) . . ?
N1 C1 C4 119.48(15) . . ?
C2 C1 C4 117.76(14) . . ?
N2 C3 C2 123.77(14) . . ?
N2 C3 C8 119.28(14) . . ?
C8 C3 C2 116.95(14) . . ?
C26 C21 N2 118.71(14) . . ?
C22 C21 N2 120.13(15) . . ?
C22 C21 C26 121.08(15) . . ?
C3 C2 C1 125.57(14) . . ?
C5 C2 C1 116.84(14) . . ?
C5 C2 C3 117.59(15) . . ?
C40 C39 P1 117.57(12) . . ?
C44 C39 P1 124.60(13) . . ?
C44 C39 C40 117.43(15) . . ?
C9 C14 C18 121.55(15) . . ?
C13 C14 C9 117.64(16) . . ?
C13 C14 C18 120.76(16) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.37(16) . . ?
C41 C40 H40 119.3 . . ?
C34 C33 P1 124.14(13) . . ?
C38 C33 P1 117.67(14) . . ?
C38 C33 C34 118.19(16) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.53(17) . . ?
C21 C26 C30 121.02(14) . . ?
C25 C26 C21 118.46(16) . . ?
C25 C26 C30 120.48(16) . . ?
C21 C22 C23 117.74(17) . . ?
C21 C22 C27 120.53(15) . . ?
C23 C22 C27 121.72(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.91(17) . . ?
C35 C34 H34 119.5 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.18(16) . . ?
C42 C41 H41 119.9 . . ?
C26 C30 H30 107.6 . . ?
C26 C30 C31 110.46(15) . . ?
C26 C30 C32 112.94(15) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 110.40(15) . . ?
C32 C30 H30 107.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.06(16) . . ?
C25 C24 H24 120.0 . . ?
C3 C8 H8 118.6 . . ?
C7 C8 C3 122.82(16) . . ?
C7 C8 H8 118.6 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C39 C44 H44 119.5 . . ?
C39 C44 C43 121.04(16) . . ?
C43 C44 H44 119.5 . . ?
C2 C5 H5 118.3 . . ?
C6 C5 C2 123.42(16) . . ?
C6 C5 H5 118.3 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.64(18) . . ?
C12 C13 H13 119.7 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.00(18) . . ?
C24 C25 H25 119.5 . . ?
C9 C10 C15 121.19(16) . . ?
C11 C10 C9 116.81(17) . . ?
C11 C10 C15 121.99(17) . . ?
C22 C27 H27 107.6 . . ?
C22 C27 C28 110.65(16) . . ?
C22 C27 C29 112.69(16) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.60(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.36(16) . . ?
C6 C7 H7 119.8 . . ?
C33 C38 H38 119.7 . . ?
C33 C38 C37 120.52(19) . . ?
C37 C38 H38 119.7 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.26(16) . . ?
C43 C42 H42 120.4 . . ?
C14 C18 H18 107.1 . . ?
C14 C18 C19 113.57(16) . . ?
C14 C18 C20 111.19(16) . . ?
C19 C18 H18 107.1 . . ?
C20 C18 H18 107.1 . . ?
C20 C18 C19 110.50(17) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.71(18) . . ?
C11 C12 H12 119.6 . . ?
C5 C6 C7 118.76(16) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.70(17) . . ?
C42 C43 H43 119.7 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.36(18) . . ?
C12 C11 H11 119.3 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.40(19) . . ?
C36 C37 H37 119.8 . . ?
C10 C15 H15 107.3 . . ?
C16 C15 C10 112.97(15) . . ?
C16 C15 H15 107.3 . . ?
C17 C15 C10 112.86(18) . . ?
C17 C15 C16 108.84(17) . . ?
C17 C15 H15 107.3 . . ?
C35 C36 C37 119.87(18) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 5 -7 0.0847 -0.9351 5.3523 -7.2576 -0.0436 -0.3249 0.9447
2 7 1 0.0538 1.8122 7.4115 1.1956 0.1103 0.8456 0.5223
0 -7 6 0.0647 0.3199 -6.9367 6.1773 0.0075 0.0491 -0.9988
-2 -6 -3 0.0765 -2.1371 -5.8961 -3.4682 -0.1260 -0.9627 -0.2396
-2 -3 -6 0.0769 -2.2573 -3.1265 -5.9075 -0.1285 -0.9792 0.1573
-5 7 -1 0.0685 -4.7703 7.1295 -0.8034 0.7143 -0.0190 0.6996
0 7 -6 0.0798 -0.1594 7.1309 -5.9769 -0.0091 -0.0008 1.0000
6 -1 -6 0.0817 6.1140 -0.7369 -6.2222 -0.9556 0.0242 0.2936
5 -7 0 0.0638 5.2895 -6.6826 -0.1648 -0.7978 0.0211 -0.6025
-1 -7 6 0.0632 -0.6197 -6.7140 6.4909 0.1293 -0.0023 -0.9916
-6 1 6 0.0697 -6.1194 0.7565 6.2113 0.9564 -0.0242 -0.2912
3 -6 -6 0.0688 3.0008 -5.9966 -6.0068 -0.7913 -0.6690 -0.1299
2 -8 -2 0.0760 2.0103 -7.9934 -2.0075 -0.5743 -0.5714 -0.5554
0 8 -4 0.0733 -0.0194 7.9912 -3.9940 0.0936 0.2509 0.9376
-1 9 1 0.0592 -1.0126 8.9913 1.0081 0.4569 0.6608 0.6959
5 5 -3 0.0822 4.9923 4.9899 -2.9968 -0.4983 0.6217 0.5684
-6 0 -2 0.0848 -6.0103 0.0054 -1.9999 0.5525 -0.7849 0.1956
-6 -4 1 0.0956 -5.9987 -3.9901 0.9973 0.5502 -0.8230 -0.3403
-4 7 -3 0.0612 -4.0204 6.9960 -2.9943 0.5318 -0.1436 0.8278
-6 -1 5 0.0759 -5.9956 -0.9931 5.0008 0.8300 -0.2486 -0.3578
-7 3 2 0.0750 -7.0083 3.0033 2.0036 0.9392 -0.3122 0.1884

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

data_Compound-10
_database_code_depnum_ccdc_archive 'CCDC 1897107'
loop_
_audit_author_name
_audit_author_address
'Robin Fulton'
;School of Chemical and Physical Sciences Victoria University of Wellington 
New Zealand
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H82 N4 Te Zn2, C3 H7'
_chemical_formula_sum            'C67 H89 N4 Te Zn2'
_chemical_formula_weight         1208.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H51 N2 P Zn Te2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1052(5)
_cell_length_b                   12.8767(5)
_cell_length_c                   22.5863(11)
_cell_angle_alpha                85.696(3)
_cell_angle_beta                 78.852(4)
_cell_angle_gamma                63.031(4)
_cell_volume                     3078.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11000
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      71.5560
_cell_measurement_theta_min      4.9360
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    4.928
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.1726
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.0541
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_min         4.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   57.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   63.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   65.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -108.0000  -63.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   52.00  104.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   97.00  134.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega  146.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 14 omega  145.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 15 omega  104.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  133.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  167.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 18 omega   45.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega    9.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 24 omega    6.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -19.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
 25 omega   17.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   38.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 26 omega    9.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104   77.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
 28 omega  -34.00   -5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -19.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 29 omega  -27.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 30 omega   11.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 31 omega   36.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104 -125.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 32 omega  -24.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 33 omega    4.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -77.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 34 omega  -30.00    0.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0104  -57.0000 -180.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1055725000
_diffrn_orient_matrix_UB_12      -0.1259135000
_diffrn_orient_matrix_UB_13      -0.0020068000
_diffrn_orient_matrix_UB_21      0.0851032000
_diffrn_orient_matrix_UB_22      0.0343052000
_diffrn_orient_matrix_UB_23      -0.0488367000
_diffrn_orient_matrix_UB_31      0.0517558000
_diffrn_orient_matrix_UB_32      0.0314992000
_diffrn_orient_matrix_UB_33      0.0494462000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10715
_reflns_number_total             11772
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+5.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C47(H47), C30(H30), C50(H50), C62(H62), C59(H59), C27(H27), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 C43(H43), C40(H40), C45(H45), C5(H5), C44(H44), C37(H37), C39(H39), C55(H55),
 C8(H8), C25(H25), C38(H38), C57(H57), C56(H56), C11(H11), C23(H23), C12(H12),
 C24(H24), C7(H7), C13(H13), C6(H6)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C4(H4A,H4B,H4C), C63(H63A,H63B,H63C), C31(H31A,H31B,
 H31C), C48(H48A,H48B,H48C), C32(H32A,H32B,H32C), C64(H64A,H64B,H64C), C19(H19A,
 H19B,H19C), C52(H52A,H52B,H52C), C61(H61A,H61B,H61C), C49(H49A,H49B,H49C),
 C20(H20A,H20B,H20C), C60(H60A,H60B,H60C), C51(H51A,H51B,H51C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C65(H65A,H65B,H65C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.44222(3) 0.44578(2) 0.67846(2) 0.02614(8) Uani 1 1 d . . . . .
Zn2 Zn 0.37180(4) 0.44766(4) 0.78906(2) 0.01706(11) Uani 1 1 d . . . . .
Zn1 Zn 0.35980(4) 0.31930(4) 0.64806(2) 0.01722(11) Uani 1 1 d . . . . .
N3 N 0.5116(3) 0.4136(3) 0.83579(13) 0.0166(6) Uani 1 1 d . . . . .
N1 N 0.2379(3) 0.3733(3) 0.59132(13) 0.0191(6) Uani 1 1 d . . . . .
N4 N 0.2434(3) 0.4871(3) 0.85943(13) 0.0174(6) Uani 1 1 d . . . . .
N2 N 0.3792(3) 0.1633(3) 0.65623(13) 0.0194(6) Uani 1 1 d . . . . .
C41 C 0.6201(3) 0.4178(3) 0.79826(16) 0.0187(7) Uani 1 1 d . . . . .
C35 C 0.2700(3) 0.4368(3) 0.91403(15) 0.0165(7) Uani 1 1 d . . . . .
C33 C 0.5035(3) 0.3951(3) 0.89364(16) 0.0178(7) Uani 1 1 d . . . . .
C42 C 0.6083(3) 0.5269(3) 0.77720(16) 0.0206(8) Uani 1 1 d . . . . .
C34 C 0.3926(3) 0.3891(3) 0.93027(15) 0.0170(7) Uani 1 1 d . . . . .
C2 C 0.1887(3) 0.2086(3) 0.61339(16) 0.0188(7) Uani 1 1 d . . . . .
C46 C 0.7260(3) 0.3139(3) 0.77667(17) 0.0221(8) Uani 1 1 d . . . . .
C43 C 0.7056(4) 0.5299(4) 0.73379(18) 0.0268(8) Uani 1 1 d . . . . .
H43 H 0.700849 0.601326 0.719820 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2930(3) 0.1325(3) 0.64255(16) 0.0191(7) Uani 1 1 d . . . . .
C58 C 0.0337(3) 0.5307(3) 0.83679(16) 0.0212(8) Uani 1 1 d . . . . .
C1 C 0.1743(3) 0.3179(3) 0.58315(16) 0.0201(7) Uani 1 1 d . . . . .
C9 C 0.2306(3) 0.4724(3) 0.55422(17) 0.0203(7) Uani 1 1 d . . . . .
C40 C 0.1719(3) 0.4295(3) 0.95743(16) 0.0215(8) Uani 1 1 d . . . . .
H40 H 0.090700 0.463642 0.948898 0.026 Uiso 1 1 calc R . . . .
C45 C 0.8197(4) 0.3222(4) 0.73288(18) 0.0274(9) Uani 1 1 d . . . . .
H45 H 0.890925 0.254554 0.718039 0.033 Uiso 1 1 calc R . . . .
C53 C 0.1145(3) 0.5675(3) 0.85610(15) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.0987(4) 0.1705(4) 0.60789(17) 0.0253(8) Uani 1 1 d . . . . .
H5 H 0.029406 0.220665 0.590862 0.030 Uiso 1 1 calc R . . . .
C44 C 0.8092(4) 0.4280(4) 0.71115(18) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.871883 0.431395 0.681100 0.034 Uiso 1 1 calc R . . . .
C37 C 0.4074(4) 0.3347(3) 0.98704(17) 0.0228(8) Uani 1 1 d . . . . .
H37 H 0.486382 0.304009 0.997931 0.027 Uiso 1 1 calc R . . . .
C21 C 0.4864(4) 0.0730(3) 0.67801(17) 0.0206(8) Uani 1 1 d . . . . .
C26 C 0.4793(4) 0.0450(3) 0.73987(17) 0.0216(8) Uani 1 1 d . . . . .
C39 C 0.1922(4) 0.3741(3) 1.01162(16) 0.0234(8) Uani 1 1 d . . . . .
H39 H 0.125746 0.369433 1.038332 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0872(4) 0.6059(3) 0.6435(2) 0.0313(9) Uani 1 1 d . . . . .
H18 H 0.132480 0.537016 0.666597 0.038 Uiso 1 1 calc R . . . .
C47 C 0.4944(4) 0.6391(3) 0.80061(18) 0.0245(8) Uani 1 1 d . . . . .
H47 H 0.425116 0.619527 0.816839 0.029 Uiso 1 1 calc R . . . .
C55 C -0.0496(4) 0.7657(4) 0.86300(18) 0.0264(8) Uani 1 1 d . . . . .
H55 H -0.078914 0.843819 0.872594 0.032 Uiso 1 1 calc R . . . .
C30 C 0.3675(4) 0.1183(3) 0.78726(17) 0.0246(8) Uani 1 1 d . . . . .
H30 H 0.308609 0.184534 0.767045 0.029 Uiso 1 1 calc R . . . .
C36 C 0.6103(4) 0.3780(4) 0.92475(18) 0.0256(8) Uani 1 1 d . . . . .
H36A H 0.657546 0.296702 0.932433 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.576711 0.420949 0.962249 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.664580 0.405552 0.899315 0.038 Uiso 1 1 calc GR . . . .
C50 C 0.7406(4) 0.1939(4) 0.7969(2) 0.0307(9) Uani 1 1 d . . . . .
H50 H 0.666765 0.203886 0.827321 0.037 Uiso 1 1 calc R . . . .
C54 C 0.0717(4) 0.6857(3) 0.87053(17) 0.0226(8) Uani 1 1 d . . . . .
C62 C 0.0716(4) 0.4032(3) 0.82619(17) 0.0239(8) Uani 1 1 d . . . . .
H62 H 0.151948 0.356656 0.839837 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3040(4) 0.0184(3) 0.65661(17) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.375087 -0.036053 0.671008 0.030 Uiso 1 1 calc R . . . .
C25 C 0.5803(4) -0.0508(3) 0.75799(18) 0.0260(8) Uani 1 1 d . . . . .
H25 H 0.575318 -0.071503 0.798411 0.031 Uiso 1 1 calc R . . . .
C38 C 0.3122(4) 0.3249(4) 1.02660(17) 0.0268(9) Uani 1 1 d . . . . .
H38 H 0.326959 0.286126 1.062837 0.032 Uiso 1 1 calc R . . . .
C59 C 0.1526(4) 0.7269(3) 0.89589(19) 0.0283(9) Uani 1 1 d . . . . .
H59 H 0.240590 0.668942 0.884380 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3002(4) 0.4530(4) 0.49526(17) 0.0244(8) Uani 1 1 d . . . . .
C22 C 0.5987(4) 0.0120(3) 0.63687(17) 0.0232(8) Uani 1 1 d . . . . .
C4 C 0.0843(4) 0.3639(4) 0.53897(19) 0.0287(9) Uani 1 1 d . . . . .
H4A H 0.000056 0.384945 0.560147 0.043 Uiso 1 1 calc GR . . . .
H4B H 0.107153 0.304671 0.509243 0.043 Uiso 1 1 calc GR . . . .
H4C H 0.088370 0.431161 0.519426 0.043 Uiso 1 1 calc GR . . . .
C57 C -0.0861(4) 0.6149(4) 0.82902(17) 0.0258(8) Uani 1 1 d . . . . .
H57 H -0.139361 0.592052 0.815087 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6180(4) 0.0475(4) 0.57142(18) 0.0286(9) Uani 1 1 d . . . . .
H27 H 0.539992 0.114845 0.564668 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1581(4) 0.5849(3) 0.57913(19) 0.0267(8) Uani 1 1 d . . . . .
C56 C -0.1269(4) 0.7305(4) 0.84149(17) 0.0281(9) Uani 1 1 d . . . . .
H56 H -0.206576 0.785236 0.835478 0.034 Uiso 1 1 calc R . . . .
C63 C 0.0903(4) 0.3770(4) 0.75920(18) 0.0307(9) Uani 1 1 d . . . . .
H63A H 0.015108 0.427433 0.743931 0.046 Uiso 1 1 calc GR . . . .
H63B H 0.108235 0.297297 0.753895 0.046 Uiso 1 1 calc GR . . . .
H63C H 0.159533 0.389834 0.737632 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.3907(4) 0.3326(4) 0.46978(17) 0.0287(9) Uani 1 1 d . . . . .
H15 H 0.377009 0.275444 0.497374 0.034 Uiso 1 1 calc R . . . .
C11 C 0.2876(4) 0.5500(4) 0.4598(2) 0.0339(10) Uani 1 1 d . . . . .
H11 H 0.331794 0.539351 0.420434 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6973(4) -0.0820(3) 0.65789(19) 0.0292(9) Uani 1 1 d . . . . .
H23 H 0.771838 -0.123101 0.631093 0.035 Uiso 1 1 calc R . . . .
C31 C 0.4119(4) 0.1663(4) 0.83315(19) 0.0317(9) Uani 1 1 d . . . . .
H31A H 0.470598 0.102704 0.853186 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.340644 0.214652 0.862384 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.452065 0.211554 0.812575 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.2106(5) 0.6616(4) 0.4825(2) 0.0391(11) Uani 1 1 d . . . . .
H12 H 0.200247 0.725278 0.457732 0.047 Uiso 1 1 calc R . . . .
C24 C 0.6877(4) -0.1159(3) 0.71719(19) 0.0301(9) Uani 1 1 d . . . . .
H24 H 0.752823 -0.181926 0.729622 0.036 Uiso 1 1 calc R . . . .
C48 C 0.4508(4) 0.7296(4) 0.75164(19) 0.0312(9) Uani 1 1 d . . . . .
H48A H 0.513299 0.756453 0.737449 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.372622 0.794274 0.768029 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.438998 0.695020 0.718678 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.2973(4) 0.0519(4) 0.8199(2) 0.0368(10) Uani 1 1 d . . . . .
H32A H 0.267019 0.024579 0.791212 0.055 Uiso 1 1 calc GR . . . .
H32B H 0.227269 0.102640 0.848944 0.055 Uiso 1 1 calc GR . . . .
H32C H 0.353240 -0.013374 0.840242 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.2138(4) -0.0135(4) 0.6496(2) 0.0338(10) Uani 1 1 d . . . . .
H7 H 0.223406 -0.087749 0.660703 0.041 Uiso 1 1 calc R . . . .
C64 C -0.0266(5) 0.3672(4) 0.8628(2) 0.0382(11) Uani 1 1 d . . . . .
H64A H -0.041622 0.388826 0.904411 0.057 Uiso 1 1 calc GR . . . .
H64B H 0.004586 0.284382 0.859412 0.057 Uiso 1 1 calc GR . . . .
H64C H -0.103804 0.405960 0.847358 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.0776(5) 0.7112(4) 0.6746(2) 0.0445(12) Uani 1 1 d . . . . .
H19A H 0.160214 0.706126 0.671301 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.041157 0.712815 0.716478 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.025467 0.781188 0.655795 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.8581(4) 0.1276(4) 0.8256(2) 0.0447(12) Uani 1 1 d . . . . .
H52A H 0.932039 0.113392 0.795934 0.067 Uiso 1 1 calc GR . . . .
H52B H 0.861580 0.054659 0.840673 0.067 Uiso 1 1 calc GR . . . .
H52C H 0.854440 0.173268 0.858336 0.067 Uiso 1 1 calc GR . . . .
C61 C 0.1209(5) 0.7334(4) 0.9652(2) 0.0414(11) Uani 1 1 d . . . . .
H61A H 0.033771 0.786803 0.977833 0.062 Uiso 1 1 calc GR . . . .
H61B H 0.172751 0.759886 0.980270 0.062 Uiso 1 1 calc GR . . . .
H61C H 0.136272 0.657493 0.980747 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.1491(4) 0.6788(4) 0.5415(2) 0.0357(10) Uani 1 1 d . . . . .
H13 H 0.100621 0.754377 0.556787 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1079(4) 0.0634(4) 0.6263(2) 0.0343(10) Uani 1 1 d . . . . .
H6 H 0.044879 0.042673 0.623244 0.041 Uiso 1 1 calc R . . . .
C49 C 0.5198(5) 0.6892(4) 0.8527(2) 0.0426(12) Uani 1 1 d . . . . .
H49A H 0.544440 0.631589 0.883352 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.444754 0.756608 0.869314 0.064 Uiso 1 1 calc GR . . . .
H49C H 0.586233 0.710996 0.838123 0.064 Uiso 1 1 calc GR . . . .
C20 C -0.0438(4) 0.6155(4) 0.6451(2) 0.0429(12) Uani 1 1 d . . . . .
H20A H -0.090368 0.681630 0.622173 0.064 Uiso 1 1 calc GR . . . .
H20B H -0.087362 0.625005 0.686126 0.064 Uiso 1 1 calc GR . . . .
H20C H -0.036091 0.545989 0.627983 0.064 Uiso 1 1 calc GR . . . .
C60 C 0.1416(5) 0.8443(4) 0.8706(3) 0.0449(12) Uani 1 1 d . . . . .
H60A H 0.151718 0.842361 0.827442 0.067 Uiso 1 1 calc GR . . . .
H60B H 0.206028 0.858942 0.881698 0.067 Uiso 1 1 calc GR . . . .
H60C H 0.060320 0.905114 0.886893 0.067 Uiso 1 1 calc GR . . . .
C66 C 0.6501(5) 0.0191(4) 0.9656(2) 0.0401(11) Uani 1 1 d . . . . .
H66A H 0.690012 -0.045418 0.936860 0.048 Uiso 1 1 calc R . . . .
H66B H 0.608268 0.089949 0.943803 0.048 Uiso 1 1 calc R . . . .
C67 C 0.5527(4) 0.0012(4) 1.0127(2) 0.0351(10) Uani 1 1 d . . . . .
H67A H 0.594476 -0.071721 1.032940 0.042 Uiso 1 1 calc R . . . .
H67B H 0.516868 0.063382 1.042678 0.042 Uiso 1 1 calc R . . . .
C51 C 0.7451(5) 0.1243(4) 0.7440(3) 0.0479(13) Uani 1 1 d . . . . .
H51A H 0.669658 0.165880 0.727346 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.751657 0.049694 0.757751 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.816969 0.113471 0.713528 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.5260(4) 0.3121(5) 0.4660(3) 0.0488(13) Uani 1 1 d . . . . .
H16A H 0.541992 0.366221 0.438473 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.582639 0.233910 0.451985 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.538779 0.323117 0.505280 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.3698(5) 0.3136(5) 0.4080(2) 0.0506(13) Uani 1 1 d . . . . .
H17A H 0.283941 0.328056 0.410554 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.425069 0.234674 0.394688 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.387307 0.366034 0.379675 0.076 Uiso 1 1 calc GR . . . .
C65 C 0.7505(5) 0.0277(5) 0.9931(3) 0.0550(14) Uani 1 1 d . . . . .
H65A H 0.809617 0.039350 0.961765 0.083 Uiso 1 1 calc GR . . . .
H65B H 0.793672 -0.042962 1.013901 0.083 Uiso 1 1 calc GR . . . .
H65C H 0.711657 0.092303 1.021124 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.7214(6) 0.0840(7) 0.5596(3) 0.076(2) Uani 1 1 d . . . . .
H28A H 0.698466 0.150023 0.584874 0.114 Uiso 1 1 calc GR . . . .
H28B H 0.734169 0.104724 0.518030 0.114 Uiso 1 1 calc GR . . . .
H28C H 0.797759 0.020787 0.568458 0.114 Uiso 1 1 calc GR . . . .
C29 C 0.6459(8) -0.0484(6) 0.5276(2) 0.081(2) Uani 1 1 d . . . . .
H29A H 0.726667 -0.112265 0.530267 0.122 Uiso 1 1 calc GR . . . .
H29B H 0.646762 -0.018944 0.487248 0.122 Uiso 1 1 calc GR . . . .
H29C H 0.582098 -0.074733 0.537416 0.122 Uiso 1 1 calc GR . . . .


_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
Te1 Zn2 2.4767(5) . ?
Te1 Zn1 2.4549(5) . ?
Zn2 N3 2.029(3) . ?
Zn2 N4 1.910(3) . ?
Zn1 N1 1.993(3) . ?
Zn1 N2 1.913(3) . ?
N3 C41 1.440(4) . ?
N3 C33 1.303(4) . ?
N1 C1 1.307(5) . ?
N1 C9 1.451(4) . ?
N4 C35 1.374(4) . ?
N4 C53 1.443(4) . ?
N2 C3 1.363(5) . ?
N2 C21 1.439(4) . ?
C41 C42 1.401(5) . ?
C41 C46 1.404(5) . ?
C35 C34 1.437(5) . ?
C35 C40 1.420(5) . ?
C33 C34 1.466(5) . ?
C33 C36 1.511(5) . ?
C42 C43 1.392(5) . ?
C42 C47 1.514(5) . ?
C34 C37 1.417(5) . ?
C2 C3 1.446(5) . ?
C2 C1 1.468(5) . ?
C2 C5 1.411(5) . ?
C46 C45 1.392(5) . ?
C46 C50 1.518(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(6) . ?
C3 C8 1.431(5) . ?
C58 C53 1.410(5) . ?
C58 C62 1.516(5) . ?
C58 C57 1.398(5) . ?
C1 C4 1.510(5) . ?
C9 C10 1.404(5) . ?
C9 C14 1.401(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.376(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.372(6) . ?
C53 C54 1.409(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(6) . ?
C44 H44 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.363(5) . ?
C21 C26 1.413(5) . ?
C21 C22 1.408(5) . ?
C26 C30 1.517(5) . ?
C26 C25 1.391(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.397(5) . ?
C18 H18 0.9800 . ?
C18 C14 1.513(6) . ?
C18 C19 1.523(6) . ?
C18 C20 1.526(6) . ?
C47 H47 0.9800 . ?
C47 C48 1.528(5) . ?
C47 C49 1.526(6) . ?
C55 H55 0.9300 . ?
C55 C54 1.394(5) . ?
C55 C56 1.382(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.535(5) . ?
C30 C32 1.523(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C52 1.532(6) . ?
C50 C51 1.524(6) . ?
C54 C59 1.517(6) . ?
C62 H62 0.9800 . ?
C62 C63 1.526(5) . ?
C62 C64 1.539(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.367(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(6) . ?
C38 H38 0.9300 . ?
C59 H59 0.9800 . ?
C59 C61 1.537(6) . ?
C59 C60 1.532(6) . ?
C10 C15 1.511(6) . ?
C10 C11 1.396(5) . ?
C22 C27 1.520(5) . ?
C22 C23 1.392(5) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C56 1.372(6) . ?
C27 H27 0.9800 . ?
C27 C28 1.499(7) . ?
C27 C29 1.515(7) . ?
C14 C13 1.399(6) . ?
C56 H56 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.522(6) . ?
C15 C17 1.522(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C24 H24 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.391(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.516(6) . ?
C66 C65 1.516(7) . ?
C67 C67 1.510(9) 2_657 ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
Zn1 Te1 Zn2 99.090(17) . . ?
N3 Zn2 Te1 112.64(8) . . ?
N4 Zn2 Te1 152.05(9) . . ?
N4 Zn2 N3 94.21(12) . . ?
N1 Zn1 Te1 121.55(9) . . ?
N2 Zn1 Te1 141.23(9) . . ?
N2 Zn1 N1 97.07(13) . . ?
C41 N3 Zn2 112.3(2) . . ?
C33 N3 Zn2 124.6(2) . . ?
C33 N3 C41 123.1(3) . . ?
C1 N1 Zn1 122.9(2) . . ?
C1 N1 C9 120.1(3) . . ?
C9 N1 Zn1 116.8(2) . . ?
C35 N4 Zn2 121.2(2) . . ?
C35 N4 C53 118.1(3) . . ?
C53 N4 Zn2 120.7(2) . . ?
C3 N2 Zn1 122.3(2) . . ?
C3 N2 C21 117.1(3) . . ?
C21 N2 Zn1 120.7(2) . . ?
C42 C41 N3 117.7(3) . . ?
C42 C41 C46 121.8(3) . . ?
C46 C41 N3 119.9(3) . . ?
N4 C35 C34 124.0(3) . . ?
N4 C35 C40 118.9(3) . . ?
C40 C35 C34 117.1(3) . . ?
N3 C33 C34 121.6(3) . . ?
N3 C33 C36 120.3(3) . . ?
C34 C33 C36 118.1(3) . . ?
C41 C42 C47 121.9(3) . . ?
C43 C42 C41 117.9(4) . . ?
C43 C42 C47 120.2(3) . . ?
C35 C34 C33 125.3(3) . . ?
C37 C34 C35 117.7(3) . . ?
C37 C34 C33 116.9(3) . . ?
C3 C2 C1 125.6(3) . . ?
C5 C2 C3 118.0(3) . . ?
C5 C2 C1 116.1(3) . . ?
C41 C46 C50 123.4(3) . . ?
C45 C46 C41 117.8(4) . . ?
C45 C46 C50 118.8(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
N2 C3 C2 124.0(3) . . ?
N2 C3 C8 119.8(3) . . ?
C8 C3 C2 116.2(3) . . ?
C53 C58 C62 122.0(3) . . ?
C57 C58 C53 118.5(4) . . ?
C57 C58 C62 119.5(3) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 C4 119.7(3) . . ?
C2 C1 C4 116.9(3) . . ?
C10 C9 N1 119.2(3) . . ?
C14 C9 N1 118.9(3) . . ?
C14 C9 C10 121.8(4) . . ?
C35 C40 H40 118.7 . . ?
C39 C40 C35 122.6(3) . . ?
C39 C40 H40 118.7 . . ?
C46 C45 H45 119.3 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45 119.3 . . ?
C58 C53 N4 121.4(3) . . ?
C54 C53 N4 118.3(3) . . ?
C54 C53 C58 120.2(3) . . ?
C2 C5 H5 118.2 . . ?
C6 C5 C2 123.5(4) . . ?
C6 C5 H5 118.2 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C34 C37 H37 118.2 . . ?
C38 C37 C34 123.6(4) . . ?
C38 C37 H37 118.2 . . ?
C26 C21 N2 120.6(3) . . ?
C22 C21 N2 119.2(3) . . ?
C22 C21 C26 120.1(3) . . ?
C21 C26 C30 122.2(3) . . ?
C25 C26 C21 118.7(4) . . ?
C25 C26 C30 119.1(3) . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C14 C18 H18 107.4 . . ?
C14 C18 C19 114.6(4) . . ?
C14 C18 C20 109.4(4) . . ?
C19 C18 H18 107.4 . . ?
C19 C18 C20 110.4(4) . . ?
C20 C18 H18 107.4 . . ?
C42 C47 H47 107.3 . . ?
C42 C47 C48 113.4(3) . . ?
C42 C47 C49 110.3(3) . . ?
C48 C47 H47 107.3 . . ?
C49 C47 H47 107.3 . . ?
C49 C47 C48 111.1(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C56 C55 C54 121.0(4) . . ?
C26 C30 H30 108.0 . . ?
C26 C30 C31 109.6(3) . . ?
C26 C30 C32 113.2(3) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 109.8(3) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C50 H50 108.1 . . ?
C46 C50 C52 111.3(4) . . ?
C46 C50 C51 110.5(4) . . ?
C52 C50 H50 108.1 . . ?
C51 C50 H50 108.1 . . ?
C51 C50 C52 110.6(4) . . ?
C53 C54 C59 121.6(3) . . ?
C55 C54 C53 118.8(4) . . ?
C55 C54 C59 119.5(4) . . ?
C58 C62 H62 108.1 . . ?
C58 C62 C63 111.0(3) . . ?
C58 C62 C64 111.1(3) . . ?
C63 C62 H62 108.1 . . ?
C63 C62 C64 110.3(3) . . ?
C64 C62 H62 108.1 . . ?
C3 C8 H8 118.8 . . ?
C7 C8 C3 122.4(4) . . ?
C7 C8 H8 118.8 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C37 C38 C39 118.7(3) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C54 C59 H59 107.6 . . ?
C54 C59 C61 110.8(3) . . ?
C54 C59 C60 112.9(4) . . ?
C61 C59 H59 107.6 . . ?
C60 C59 H59 107.6 . . ?
C60 C59 C61 110.1(4) . . ?
C9 C10 C15 122.9(3) . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C15 119.2(4) . . ?
C21 C22 C27 122.7(3) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C27 119.0(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.4(4) . . ?
C56 C57 H57 119.3 . . ?
C22 C27 H27 107.9 . . ?
C28 C27 C22 110.0(4) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 110.4(5) . . ?
C29 C27 C22 112.5(4) . . ?
C29 C27 H27 107.9 . . ?
C9 C14 C18 121.9(3) . . ?
C13 C14 C9 117.6(4) . . ?
C13 C14 C18 120.5(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C10 C15 H15 108.1 . . ?
C10 C15 C16 110.2(4) . . ?
C10 C15 C17 112.2(4) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 110.0(4) . . ?
C17 C15 H15 108.1 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C65 C66 C67 112.4(4) . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C67 C67 C66 113.9(5) 2_657 . ?
C67 C67 H67A 108.8 2_657 . ?
C67 C67 H67B 108.8 2_657 . ?
H67A C67 H67B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 0 -14 0.0350 0.8373 -0.4756 -13.8733 0.1761 0.7325 -0.6576
-2 -3 -14 0.0357 -2.3834 -2.5508 -14.2565 0.0982 0.4059 -0.9086
-8 -5 -2 0.0862 -7.7200 -5.0489 -1.9461 -0.1754 -0.7352 -0.6548
-2 0 13 0.0264 -2.2025 -0.4596 12.9459 -0.2006 -0.8354 0.5117
0 7 6 0.0469 0.1563 6.7240 6.3525 -0.8429 -0.0663 0.5340
6 0 9 0.0555 6.0451 -0.0178 9.4974 0.6214 0.0500 0.7819
0 -7 -7 0.0480 -0.3617 -6.7445 -6.6943 0.8245 0.0648 -0.5622
-6 1 -9 0.0376 -5.9010 0.8363 -8.5272 -0.7112 -0.0571 -0.7007
7 0 2 0.0613 7.0002 -0.0000 1.9989 0.7350 0.4981 0.4611
2 -3 -10 0.0382 2.0001 -2.9999 -10.0000 0.6090 0.5557 -0.4854
-1 4 12 0.0377 -1.0001 3.9999 11.9999 -0.6333 -0.5339 0.6676
-1 1 14 0.0229 -1.0002 0.9998 13.9995 -0.2596 -0.7345 0.6720
8 4 -1 0.0792 8.0003 4.0002 -1.0007 0.3430 0.8670 0.4906
2 0 15 0.0243 1.9999 -0.0003 14.9990 0.1811 -0.5623 0.8451
-1 -3 14 0.0343 -1.0003 -3.0004 13.9992 0.2441 -0.8717 0.5459
0 0 -15 0.0282 0.0002 0.0003 -14.9992 0.0301 0.7325 -0.7416
5 5 -7 0.0743 5.0004 5.0003 -6.9999 -0.0877 0.9389 0.0702
0 6 -9 0.0507 0.0003 6.0004 -8.9990 -0.7374 0.6454 -0.2559

_olex2_submission_special_instructions 'No special instructions were received'


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

data_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1897103'
loop_
_audit_author_name
_audit_author_address
'Robin Fulton'
;School of Chemical and Physical Sciences Victoria University of Wellington 
New Zealand
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-04-12 downloaded from the CCDC.
;

_audit_creation_date             2016-11-22T09:34:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C44 H63 N2 P Zn'
_chemical_formula_sum            'C44 H63 N2 P Zn'
_chemical_formula_weight         716.3

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.88553(12)
_cell_length_b                   16.51628(19)
_cell_length_c                   22.0120(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.6596(10)
_cell_angle_gamma                90
_cell_volume                     3955.84(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    14089
_cell_measurement_theta_min      4.465
_cell_measurement_theta_max      71.714
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.2118
_exptl_crystal_size_mid          0.1523
_exptl_crystal_size_min          0.0757
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 1 0 0.0855
0 0 -14 0.0377
-1 0 14 0.03
-6 0 -9 0.0761
-6 -3 4 0.0659
-4 -8 -6 0.0783
0 -11 1 0.0783
0 -7 -11 0.0722
5 -1 9 0.097
-1 11 -1 0.0715
-4 -9 3 0.0679
0 -8 9 0.0722
0 7 -11 0.0672
-6 -6 1 0.0722
1 4 -13 0.0596
0 -3 14 0.0395
7 0 -5 0.1196
0 4 13 0.0443
0 9 7 0.0577
2 10 2 0.0742
1 8 -9 0.0632
6 5 -3 0.1245
0 2 -14 0.0365
5 -7 -1 0.1323


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.912

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_ub_11      0.0272654
_diffrn_orient_matrix_ub_12      0.0902362
_diffrn_orient_matrix_ub_13      -0.0111065
_diffrn_orient_matrix_ub_21      0.0811963
_diffrn_orient_matrix_ub_22      -0.0230252
_diffrn_orient_matrix_ub_23      -0.0535345
_diffrn_orient_matrix_ub_31      -0.1126787
_diffrn_orient_matrix_ub_32      0.005265
_diffrn_orient_matrix_ub_33      -0.0437724
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_number            28122
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.4808
_diffrn_reflns_theta_max         71.8239
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             7730
_reflns_number_gt                7098
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+7.0391P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7730
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.32100(3) 0.27840(2) 0.04113(2) 0.01907(13) Uani 1 d . .
P P 0.52131(7) 0.26149(5) 0.07200(4) 0.02776(18) Uani 1 d . .
N1 N 0.1756(2) 0.29661(13) 0.09427(10) 0.0190(4) Uani 1 d . .
N2 N 0.2310(2) 0.31065(14) -0.03201(10) 0.0219(5) Uani 1 d . .
C1 C 0.0712(2) 0.33123(16) 0.07810(12) 0.0212(5) Uani 1 d . .
C2 C 0.0435(3) 0.35915(18) 0.01659(12) 0.0247(6) Uani 1 d . .
C3 C 0.1179(3) 0.34436(17) -0.03539(12) 0.0226(5) Uani 1 d . .
C4 C -0.0274(3) 0.3411(2) 0.12416(13) 0.0301(6) Uani 1 d . .
H4A H 0.0019 0.3194 0.1634 0.045 Uiso 1 calc . .
H4B H -0.1013 0.3116 0.1105 0.045 Uiso 1 calc . .
H4C H -0.047 0.3986 0.1286 0.045 Uiso 1 calc . .
C5 C 0.0655(3) 0.3670(2) -0.09357(13) 0.0322(7) Uani 1 d . .
H5 H 0.1087 0.3543 -0.1292 0.039 Uiso 1 calc . .
C6 C -0.0450(4) 0.4062(3) -0.09914(17) 0.0498(9) Uani 1 d . .
H6 H -0.0756 0.4208 -0.1385 0.06 Uiso 1 calc . .
C7 C -0.1139(4) 0.4255(3) -0.04860(19) 0.0578(11) Uani 1 d . .
H7 H -0.189 0.4546 -0.0529 0.069 Uiso 1 calc . .
C8 C -0.0699(3) 0.4012(2) 0.00719(16) 0.0406(8) Uani 1 d . .
H8 H -0.1173 0.413 0.0416 0.049 Uiso 1 calc . .
C9 C 0.1923(2) 0.26193(16) 0.15406(11) 0.0179(5) Uani 1 d . .
C10 C 0.2597(3) 0.30472(17) 0.19868(12) 0.0224(5) Uani 1 d . .
C11 C 0.2818(3) 0.26717(19) 0.25492(12) 0.0270(6) Uani 1 d . .
H11 H 0.3263 0.2954 0.2861 0.032 Uiso 1 calc . .
C12 C 0.2398(3) 0.1896(2) 0.26584(13) 0.0304(6) Uani 1 d . .
H12 H 0.2571 0.1646 0.304 0.037 Uiso 1 calc . .
C13 C 0.1734(3) 0.14904(18) 0.22176(14) 0.0300(6) Uani 1 d . .
H13 H 0.145 0.0958 0.2298 0.036 Uiso 1 calc . .
C14 C 0.1465(2) 0.18412(17) 0.16514(13) 0.0232(5) Uani 1 d . .
C18 C 0.0689(3) 0.13783(19) 0.11889(16) 0.0346(7) Uani 1 d . .
H18 H 0.0422 0.1763 0.086 0.042 Uiso 1 calc . .
C19 C 0.1395(4) 0.0698(3) 0.0902(2) 0.0575(12) Uani 1 d . .
H19A H 0.2129 0.0917 0.0713 0.086 Uiso 1 calc . .
H19B H 0.0873 0.0432 0.0591 0.086 Uiso 1 calc . .
H19C H 0.1641 0.0303 0.1215 0.086 Uiso 1 calc . .
C20 C -0.0473(4) 0.1030(3) 0.1477(2) 0.0615(13) Uani 1 d . .
H20A H -0.0239 0.0597 0.1762 0.092 Uiso 1 calc . .
H20B H -0.1023 0.0811 0.1157 0.092 Uiso 1 calc . .
H20C H -0.0897 0.146 0.1695 0.092 Uiso 1 calc . .
C21 C 0.2915(3) 0.29499(19) -0.08786(12) 0.0262(6) Uani 1 d . .
C22 C 0.3662(4) 0.3549(2) -0.11320(15) 0.0422(9) Uani 1 d . .
C23 C 0.4286(4) 0.3355(3) -0.16537(17) 0.0599(13) Uani 1 d . .
H23 H 0.4792 0.3753 -0.1832 0.072 Uiso 1 calc . .
C24 C 0.4191(4) 0.2604(3) -0.19183(17) 0.0541(11) Uani 1 d . .
H24 H 0.4636 0.2487 -0.2273 0.065 Uiso 1 calc . .
C25 C 0.3448(3) 0.2017(2) -0.16692(15) 0.0383(8) Uani 1 d . .
H25 H 0.3389 0.1498 -0.1854 0.046 Uiso 1 calc . .
C26 C 0.2788(3) 0.21796(19) -0.11499(13) 0.0269(6) Uani 1 d . .
C27 C 0.3782(4) 0.4401(3) -0.08662(17) 0.0522(11) Uani 1 d . .
H27 H 0.3358 0.4403 -0.0469 0.063 Uiso 1 calc . .
C28 C 0.3145(4) 0.5038(3) -0.1280(2) 0.0615(12) Uani 1 d . .
H28A H 0.349 0.5015 -0.1686 0.092 Uiso 1 calc . .
H28B H 0.3279 0.5579 -0.1107 0.092 Uiso 1 calc . .
H28C H 0.2261 0.4925 -0.1309 0.092 Uiso 1 calc . .
C29 C 0.5140(4) 0.4621(3) -0.07374(18) 0.0570(11) Uani 1 d . .
H29A H 0.5498 0.4242 -0.0438 0.086 Uiso 1 calc . .
H29B H 0.5194 0.5173 -0.0577 0.086 Uiso 1 calc . .
H29C H 0.5593 0.4587 -0.1115 0.086 Uiso 1 calc . .
C30 C 0.1952(3) 0.15377(19) -0.08977(15) 0.0331(7) Uani 1 d . .
H30 H 0.1542 0.1769 -0.0536 0.04 Uiso 1 calc . .
C31 C 0.0960(4) 0.1304(3) -0.1366(2) 0.0575(11) Uani 1 d . .
H31A H 0.049 0.1786 -0.1487 0.086 Uiso 1 calc . .
H31B H 0.0408 0.0905 -0.1189 0.086 Uiso 1 calc . .
H31C H 0.1344 0.107 -0.1723 0.086 Uiso 1 calc . .
C32 C 0.2671(5) 0.0794(3) -0.0694(2) 0.0671(13) Uani 1 d . .
H32A H 0.3067 0.0551 -0.1045 0.101 Uiso 1 calc . .
H32B H 0.2111 0.0399 -0.0518 0.101 Uiso 1 calc . .
H32C H 0.33 0.095 -0.0389 0.101 Uiso 1 calc . .
C33 C 0.5153(3) 0.1914(2) 0.14005(16) 0.0423(8) Uani 1 d . .
H33 H 0.4403 0.2082 0.1621 0.051 Uiso 1 calc . .
C34 C 0.4974(4) 0.1034(2) 0.12693(17) 0.0436(8) Uani 1 d . .
H34A H 0.5652 0.0845 0.1015 0.052 Uiso 1 calc . .
H34B H 0.4196 0.0963 0.1032 0.052 Uiso 1 calc . .
C35 C 0.4937(4) 0.0513(3) 0.18320(19) 0.0548(11) Uani 1 d . .
H35A H 0.495 -0.0064 0.171 0.066 Uiso 1 calc . .
H35B H 0.4156 0.0613 0.2039 0.066 Uiso 1 calc . .
C36 C 0.6001(5) 0.0672(4) 0.2275(2) 0.0709(15) Uani 1 d . .
H36A H 0.5852 0.0385 0.2661 0.085 Uiso 1 calc . .
H36B H 0.6764 0.0451 0.2106 0.085 Uiso 1 calc . .
C37 C 0.6175(4) 0.1558(3) 0.24037(17) 0.0612(13) Uani 1 d . .
H37A H 0.5492 0.1749 0.2655 0.073 Uiso 1 calc . .
H37B H 0.6949 0.1633 0.2644 0.073 Uiso 1 calc . .
C38 C 0.6218(4) 0.2073(3) 0.18429(16) 0.0468(9) Uani 1 d . .
H38A H 0.6999 0.1967 0.1637 0.056 Uiso 1 calc . .
H38B H 0.6211 0.265 0.1963 0.056 Uiso 1 calc . .
C39 C 0.5962(8) 0.2016(7) 0.0072(4) 0.048(3) Uani 0.597(5) d A 1
H39 H 0.5545 0.1477 0.0048 0.058 Uiso 0.597(5) calc A 1
C40 C 0.7351(5) 0.1857(4) 0.0294(2) 0.0336(13) Uani 0.597(5) d A 1
H40A H 0.7787 0.238 0.0345 0.04 Uiso 0.597(5) calc A 1
H40B H 0.7365 0.1577 0.0691 0.04 Uiso 0.597(5) calc A 1
C41 C 0.8003(5) 0.1334(4) -0.0177(2) 0.0376(14) Uani 0.597(5) d A 1
H41A H 0.8886 0.1292 -0.0061 0.045 Uiso 0.597(5) calc A 1
H41B H 0.7651 0.0781 -0.0175 0.045 Uiso 0.597(5) calc A 1
C42 C 0.7873(6) 0.1677(5) -0.0797(3) 0.0400(15) Uani 0.597(5) d A 1
H42A H 0.8242 0.1301 -0.1091 0.048 Uiso 0.597(5) calc A 1
H42B H 0.8325 0.2197 -0.0814 0.048 Uiso 0.597(5) calc A 1
C43 C 0.6511(5) 0.1822(5) -0.0980(2) 0.0417(15) Uani 0.597(5) d A 1
H43A H 0.6456 0.2089 -0.1383 0.05 Uiso 0.597(5) calc A 1
H43B H 0.6078 0.1296 -0.1012 0.05 Uiso 0.597(5) calc A 1
C44 C 0.5889(5) 0.2355(4) -0.0508(2) 0.0339(13) Uani 0.597(5) d A 1
H44A H 0.6287 0.2894 -0.0498 0.041 Uiso 0.597(5) calc A 1
H44B H 0.5015 0.2432 -0.063 0.041 Uiso 0.597(5) calc A 1
C39A C 0.6111(11) 0.2010(6) 0.0214(5) 0.016(2) Uiso 0.403(5) d A 2
H39A H 0.6622 0.1677 0.0504 0.019 Uiso 0.403(5) calc A 2
C40A C 0.7077(13) 0.2551(9) -0.0076(6) 0.070(3) Uiso 0.403(5) d A 2
H40C H 0.7605 0.2785 0.0253 0.083 Uiso 0.403(5) calc A 2
H40D H 0.6646 0.3006 -0.0284 0.083 Uiso 0.403(5) calc A 2
C41A C 0.7915(11) 0.2134(7) -0.0539(6) 0.053(3) Uiso 0.403(5) d A 2
H41C H 0.8254 0.2549 -0.0812 0.064 Uiso 0.403(5) calc A 2
H41D H 0.8613 0.1873 -0.0318 0.064 Uiso 0.403(5) calc A 2
C42A C 0.7250(17) 0.1523(9) -0.0905(7) 0.070(4) Uiso 0.403(5) d A 2
H42C H 0.6789 0.1809 -0.1234 0.084 Uiso 0.403(5) calc A 2
H42D H 0.7866 0.1176 -0.1099 0.084 Uiso 0.403(5) calc A 2
C43A C 0.6405(10) 0.1003(7) -0.0605(5) 0.052(3) Uiso 0.403(5) d A 2
H43C H 0.6879 0.0581 -0.0381 0.063 Uiso 0.403(5) calc A 2
H43D H 0.5884 0.0727 -0.0917 0.063 Uiso 0.403(5) calc A 2
C44A C 0.5594(8) 0.1418(6) -0.0174(4) 0.040(2) Uiso 0.403(5) d A 2
H44C H 0.4918 0.1675 -0.0414 0.048 Uiso 0.403(5) calc A 2
H44D H 0.522 0.0998 0.0083 0.048 Uiso 0.403(5) calc A 2
C15 C 0.3168(7) 0.3880(3) 0.1864(2) 0.0212(12) Uani 0.707(15) d B 1
H15 H 0.343 0.3887 0.1432 0.025 Uiso 0.707(15) calc B 1
C16 C 0.4266(6) 0.4104(4) 0.2261(4) 0.0366(14) Uani 0.707(15) d B 1
H16A H 0.4017 0.4145 0.2685 0.055 Uiso 0.707(15) calc B 1
H16B H 0.4593 0.4626 0.213 0.055 Uiso 0.707(15) calc B 1
H16C H 0.49 0.3686 0.2229 0.055 Uiso 0.707(15) calc B 1
C17 C 0.2192(5) 0.4528(3) 0.1932(4) 0.047(2) Uani 0.707(15) d B 1
H17A H 0.188 0.4511 0.2344 0.071 Uiso 0.707(15) calc B 1
H17B H 0.1515 0.4431 0.1637 0.071 Uiso 0.707(15) calc B 1
H17C H 0.2552 0.5062 0.1857 0.071 Uiso 0.707(15) calc B 1
C15A C 0.2764(14) 0.3947(9) 0.1910(6) 0.020(4) Uiso 0.293(15) d B 2
H15A H 0.2602 0.4087 0.1472 0.024 Uiso 0.293(15) calc B 2
C16A C 0.4117(19) 0.4106(13) 0.2064(9) 0.042(5) Uiso 0.293(15) d B 2
H16D H 0.4298 0.3954 0.2487 0.062 Uiso 0.293(15) calc B 2
H16E H 0.4296 0.4683 0.2008 0.062 Uiso 0.293(15) calc B 2
H16F H 0.4628 0.3784 0.1795 0.062 Uiso 0.293(15) calc B 2
C17A C 0.1952(12) 0.4460(8) 0.2290(7) 0.034(3) Uiso 0.293(15) d B 2
H17D H 0.109 0.4323 0.22 0.05 Uiso 0.293(15) calc B 2
H17E H 0.2091 0.5033 0.2198 0.05 Uiso 0.293(15) calc B 2
H17F H 0.2144 0.436 0.2721 0.05 Uiso 0.293(15) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 There is disorder in one of the iso-propyl substituents and one of the 
 cyclohexyl substituents. Each was modelled over two positions with the 
 lower occupancy atom positions refined isotropically.

 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
Zn N2 1.935(2) . ?
Zn N1 2.018(2) . ?
Zn P 2.2822(8) . ?
P C39A 1.805(11) . ?
P C33 1.896(4) . ?
P C39 1.935(9) . ?
N1 C1 1.312(3) . ?
N1 C9 1.442(3) . ?
N2 C3 1.352(4) . ?
N2 C21 1.435(3) . ?
C1 C2 1.454(4) . ?
C1 C4 1.506(4) . ?
C2 C8 1.426(4) . ?
C2 C3 1.441(4) . ?
C3 C5 1.436(4) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.369(5) . ?
C5 H5 0.95 . ?
C6 C7 1.397(6) . ?
C6 H6 0.95 . ?
C7 C8 1.366(5) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.400(4) . ?
C9 C14 1.402(4) . ?
C10 C11 1.399(4) . ?
C10 C15A 1.508(14) . ?
C10 C15 1.536(6) . ?
C11 C12 1.383(5) . ?
C11 H11 0.95 . ?
C12 C13 1.368(5) . ?
C12 H12 0.95 . ?
C13 C14 1.398(4) . ?
C13 H13 0.95 . ?
C14 C18 1.512(4) . ?
C18 C19 1.510(5) . ?
C18 C20 1.542(5) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.406(4) . ?
C21 C26 1.410(4) . ?
C22 C23 1.389(5) . ?
C22 C27 1.528(5) . ?
C23 C24 1.373(6) . ?
C23 H23 0.95 . ?
C24 C25 1.386(5) . ?
C24 H24 0.95 . ?
C25 C26 1.394(4) . ?
C25 H25 0.95 . ?
C26 C30 1.513(4) . ?
C27 C29 1.541(6) . ?
C27 C28 1.543(7) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C32 1.518(5) . ?
C30 C31 1.521(5) . ?
C30 H30 1 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.493(6) . ?
C33 C38 1.516(5) . ?
C33 H33 1 . ?
C34 C35 1.510(5) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.515(7) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.502(8) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.500(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C44 1.393(11) . ?
C39 C40 1.597(9) . ?
C39 H39 1 . ?
C40 C41 1.537(7) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.482(8) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.544(8) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.535(8) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C39A C44A 1.405(13) . ?
C39A C40A 1.533(17) . ?
C39A H39A 1 . ?
C40A C41A 1.549(18) . ?
C40A H40C 0.99 . ?
C40A H40D 0.99 . ?
C41A C42A 1.469(18) . ?
C41A H41C 0.99 . ?
C41A H41D 0.99 . ?
C42A C43A 1.433(18) . ?
C42A H42C 0.99 . ?
C42A H42D 0.99 . ?
C43A C44A 1.481(14) . ?
C43A H43C 0.99 . ?
C43A H43D 0.99 . ?
C44A H44C 0.99 . ?
C44A H44D 0.99 . ?
C15 C16 1.507(8) . ?
C15 C17 1.519(8) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C15A C17A 1.498(18) . ?
C15A C16A 1.52(2) . ?
C15A H15A 1 . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
C17A H17D 0.98 . ?
C17A H17E 0.98 . ?
C17A H17F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn N1 93.13(9) . . ?
N2 Zn P 137.54(7) . . ?
N1 Zn P 127.18(7) . . ?
C39A P C33 100.4(3) . . ?
C33 P C39 107.2(3) . . ?
C39A P Zn 114.5(4) . . ?
C33 P Zn 104.79(12) . . ?
C39 P Zn 105.2(2) . . ?
C1 N1 C9 120.4(2) . . ?
C1 N1 Zn 126.56(18) . . ?
C9 N1 Zn 112.94(16) . . ?
C3 N2 C21 117.9(2) . . ?
C3 N2 Zn 126.71(18) . . ?
C21 N2 Zn 115.43(19) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 C4 119.5(2) . . ?
C2 C1 C4 117.4(2) . . ?
C8 C2 C3 118.1(3) . . ?
C8 C2 C1 116.4(3) . . ?
C3 C2 C1 125.4(2) . . ?
N2 C3 C5 119.6(3) . . ?
N2 C3 C2 123.9(2) . . ?
C5 C3 C2 116.5(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C3 C5 H5 119.1 . . ?
C5 C6 C7 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C2 123.6(3) . . ?
C7 C8 H8 118.2 . . ?
C2 C8 H8 118.2 . . ?
C10 C9 C14 121.5(2) . . ?
C10 C9 N1 119.3(2) . . ?
C14 C9 N1 119.1(2) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C15A 121.2(6) . . ?
C9 C10 C15A 118.7(6) . . ?
C11 C10 C15 119.5(3) . . ?
C9 C10 C15 122.3(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 117.9(3) . . ?
C13 C14 C18 119.3(3) . . ?
C9 C14 C18 122.7(3) . . ?
C19 C18 C14 112.1(3) . . ?
C19 C18 C20 109.1(3) . . ?
C14 C18 C20 111.2(3) . . ?
C19 C18 H18 108.1 . . ?
C14 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.2(3) . . ?
C22 C21 N2 119.9(3) . . ?
C26 C21 N2 118.9(3) . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 C27 119.4(3) . . ?
C21 C22 C27 122.7(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C30 119.7(3) . . ?
C21 C26 C30 122.0(3) . . ?
C22 C27 C29 111.0(4) . . ?
C22 C27 C28 111.7(3) . . ?
C29 C27 C28 111.1(3) . . ?
C22 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 111.4(3) . . ?
C26 C30 C31 110.6(3) . . ?
C32 C30 C31 110.1(3) . . ?
C26 C30 H30 108.2 . . ?
C32 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 112.7(3) . . ?
C34 C33 P 116.7(3) . . ?
C38 C33 P 111.0(3) . . ?
C34 C33 H33 105.1 . . ?
C38 C33 H33 105.1 . . ?
P C33 H33 105.1 . . ?
C33 C34 C35 113.8(3) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 113.0(4) . . ?
C34 C35 H35A 109 . . ?
C36 C35 H35A 109 . . ?
C34 C35 H35B 109 . . ?
C36 C35 H35B 109 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 112.4(4) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 113.8(3) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C33 112.9(4) . . ?
C37 C38 H38A 109 . . ?
C33 C38 H38A 109 . . ?
C37 C38 H38B 109 . . ?
C33 C38 H38B 109 . . ?
H38A C38 H38B 107.8 . . ?
C44 C39 C40 111.9(7) . . ?
C44 C39 P 117.1(7) . . ?
C40 C39 P 105.9(5) . . ?
C44 C39 H39 107.1 . . ?
C40 C39 H39 107.1 . . ?
P C39 H39 107.1 . . ?
C41 C40 C39 109.8(5) . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 111.9(5) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 111.4(5) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108 . . ?
C44 C43 C42 110.6(5) . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C39 C44 C43 112.1(6) . . ?
C39 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C39 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44A C39A C40A 114.8(10) . . ?
C44A C39A P 123.1(8) . . ?
C40A C39A P 108.9(8) . . ?
C44A C39A H39A 102.2 . . ?
C40A C39A H39A 102.2 . . ?
P C39A H39A 102.2 . . ?
C39A C40A C41A 116.0(11) . . ?
C39A C40A H40C 108.3 . . ?
C41A C40A H40C 108.3 . . ?
C39A C40A H40D 108.3 . . ?
C41A C40A H40D 108.3 . . ?
H40C C40A H40D 107.4 . . ?
C42A C41A C40A 112.0(11) . . ?
C42A C41A H41C 109.2 . . ?
C40A C41A H41C 109.2 . . ?
C42A C41A H41D 109.2 . . ?
C40A C41A H41D 109.2 . . ?
H41C C41A H41D 107.9 . . ?
C43A C42A C41A 118.2(12) . . ?
C43A C42A H42C 107.8 . . ?
C41A C42A H42C 107.8 . . ?
C43A C42A H42D 107.8 . . ?
C41A C42A H42D 107.8 . . ?
H42C C42A H42D 107.1 . . ?
C42A C43A C44A 114.8(10) . . ?
C42A C43A H43C 108.6 . . ?
C44A C43A H43C 108.6 . . ?
C42A C43A H43D 108.6 . . ?
C44A C43A H43D 108.6 . . ?
H43C C43A H43D 107.5 . . ?
C39A C44A C43A 118.4(9) . . ?
C39A C44A H44C 107.7 . . ?
C43A C44A H44C 107.7 . . ?
C39A C44A H44D 107.7 . . ?
C43A C44A H44D 107.7 . . ?
H44C C44A H44D 107.1 . . ?
C16 C15 C17 108.3(4) . . ?
C16 C15 C10 115.8(4) . . ?
C17 C15 C10 109.1(5) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C10 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17A C15A C10 114.8(10) . . ?
C17A C15A C16A 111.1(13) . . ?
C10 C15A C16A 105.3(12) . . ?
C17A C15A H15A 108.5 . . ?
C10 C15A H15A 108.5 . . ?
C16A C15A H15A 108.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

