data_omji251
_audit_creation_date               2018-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          '[(7DiPP)ZnPh2]'
_chemical_formula_moiety           'C41 H52 N2 Zn'
_chemical_formula_sum              'C41 H52 N2 Zn'
_chemical_formula_weight           638.21
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                     20.3293(8)
_cell_length_b                     9.7719(4)
_cell_length_c                     18.4536(8)
_cell_angle_alpha                  90
_cell_angle_beta                   106.688(5)
_cell_angle_gamma                  90
_cell_volume                       3511.5(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7221
_cell_measurement_temperature      150
_cell_measurement_theta_max        29.0530
_cell_measurement_theta_min        3.8500
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.729
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.88406
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.207
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1368
_exptl_crystal_preparation         'Reaction o f 7DiPP with ZnPh2'
_exptl_crystal_recrystallization_method 
 'Cooling a concentrated solution to -30 C'
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0356
_diffrn_reflns_av_unetI/netI       0.0529
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.846
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -27
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              22256
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.846
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.070
_diffrn_reflns_theta_min           3.484
_diffrn_ambient_temperature        150
_diffrn_detector_area_resol_mean   5.1636
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.846
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   10.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -       10.1579   37.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   23.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -       10.1579   57.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   89.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -       10.1579   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    0.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -       10.1579  -99.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   32.00   1.0000    1.8150
omega____ theta____ kappa____ phi______ frames
    -       10.1579   57.0000  120.0000 51
;
_diffrn_measurement_device_type    'Xcalibur, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5991
_reflns_number_total               7957
_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 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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           0.313
_refine_diff_density_min           -0.372
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.021
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       405
_refine_ls_number_reflns           7957
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0656
_refine_ls_R_factor_gt             0.0415
_refine_ls_restrained_S_all        1.021
_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)+(0.0281P)²+1.9732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0795
_refine_ls_wR_factor_ref           0.0886
_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:
 C12(H12), C13(H13), C24(H24), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Zn1 Zn -0.74163(2) 0.39146(2) -0.52472(2) 0.02079(7) Uani 1 1 d . . . . .
 N1 N -0.70977(8) 0.67829(16) -0.47464(8) 0.0172(3) Uani 1 1 d . . . . .
 N2 N -0.75591(8) 0.66818(17) -0.60475(8) 0.0166(3) Uani 1 1 d . . . . .
 C1 C -0.73832(9) 0.6046(2) -0.53710(10) 0.0161(4) Uani 1 1 d . . . . .
 C2 C -0.73030(10) 0.7999(2) -0.62692(11) 0.0242(5) Uani 1 1 d . . . . .
 H2A H -0.760684 0.873282 -0.621475 0.029 Uiso 1 1 calc R . . . .
 H2B H -0.731440 0.795360 -0.679777 0.029 Uiso 1 1 calc R . . . .
 C3 C -0.65783(11) 0.8327(2) -0.57966(12) 0.0282(5) Uani 1 1 d . . . . .
 H3A H -0.636734 0.894670 -0.607511 0.034 Uiso 1 1 calc R . . . .
 H3B H -0.630893 0.749248 -0.570092 0.034 Uiso 1 1 calc R . . . .
 C4 C -0.65737(11) 0.8981(2) -0.50468(12) 0.0290(5) Uani 1 1 d . . . . .
 H4A H -0.611909 0.889646 -0.469285 0.035 Uiso 1 1 calc R . . . .
 H4B H -0.667941 0.994738 -0.512366 0.035 Uiso 1 1 calc R . . . .
 C5 C -0.70942(11) 0.8304(2) -0.47169(11) 0.0239(5) Uani 1 1 d . . . . .
 H5A H -0.700239 0.858731 -0.419345 0.029 Uiso 1 1 calc R . . . .
 H5B H -0.754829 0.863361 -0.498814 0.029 Uiso 1 1 calc R . . . .
 C6 C -0.69530(10) 0.6095(2) -0.40163(10) 0.0195(4) Uani 1 1 d . . . . .
 C7 C -0.75039(11) 0.5685(2) -0.37489(11) 0.0233(5) Uani 1 1 d . . . . .
 C8 C -0.73437(13) 0.5076(2) -0.30344(12) 0.0300(5) Uani 1 1 d . . . . .
 H8 H -0.769618 0.477061 -0.284680 0.036 Uiso 1 1 calc R . . . .
 C9 C -0.66683(13) 0.4921(2) -0.26014(12) 0.0328(6) Uani 1 1 d . . . . .
 H9 H -0.657220 0.451988 -0.212536 0.039 Uiso 1 1 calc R . . . .
 C10 C -0.61423(12) 0.5352(2) -0.28673(12) 0.0303(5) Uani 1 1 d . . . . .
 H10 H -0.569211 0.524686 -0.256631 0.036 Uiso 1 1 calc R . . . .
 C11 C -0.62659(11) 0.5947(2) -0.35814(11) 0.0240(5) Uani 1 1 d . . . . .
 C12 C -0.82543(10) 0.5976(2) -0.41658(12) 0.0275(5) Uani 1 1 d . . . . .
 H12 H -0.829914 0.600484 -0.470877 0.033 Uiso 1 1 calc R . . . .
 C13 C -0.56597(10) 0.6420(2) -0.38384(12) 0.0272(5) Uani 1 1 d . . . . .
 H13 H -0.582964 0.668028 -0.437264 0.033 Uiso 1 1 calc R . . . .
 C14 C -0.84543(12) 0.7380(3) -0.39331(15) 0.0395(6) Uani 1 1 d . . . . .
 H14A H -0.843030 0.736745 -0.340598 0.059 Uiso 1 1 calc GR . . . .
 H14B H -0.891410 0.759605 -0.422716 0.059 Uiso 1 1 calc GR . . . .
 H14C H -0.814407 0.805895 -0.401998 0.059 Uiso 1 1 calc GR . . . .
 C15 C -0.87572(12) 0.4902(3) -0.40382(14) 0.0393(6) Uani 1 1 d . . . . .
 H15A H -0.860596 0.400723 -0.413335 0.059 Uiso 1 1 calc GR . . . .
 H15B H -0.920573 0.507260 -0.437632 0.059 Uiso 1 1 calc GR . . . .
 H15C H -0.877563 0.495376 -0.352490 0.059 Uiso 1 1 calc GR . . . .
 C16 C -0.53286(12) 0.7690(2) -0.33847(13) 0.0355(6) Uani 1 1 d . . . . .
 H16A H -0.566435 0.840610 -0.345212 0.053 Uiso 1 1 calc GR . . . .
 H16B H -0.495321 0.799746 -0.356138 0.053 Uiso 1 1 calc GR . . . .
 H16C H -0.516191 0.745975 -0.285791 0.053 Uiso 1 1 calc GR . . . .
 C17 C -0.51233(11) 0.5293(2) -0.37665(15) 0.0387(6) Uani 1 1 d . . . . .
 H17A H -0.492306 0.507398 -0.324215 0.058 Uiso 1 1 calc GR . . . .
 H17B H -0.477111 0.560426 -0.397966 0.058 Uiso 1 1 calc GR . . . .
 H17C H -0.533889 0.449234 -0.403270 0.058 Uiso 1 1 calc GR . . . .
 C18 C -0.80539(9) 0.6019(2) -0.66758(10) 0.0174(4) Uani 1 1 d . . . . .
 C19 C -0.87465(10) 0.6412(2) -0.68397(11) 0.0207(4) Uani 1 1 d . . . . .
 C20 C -0.92134(10) 0.5815(2) -0.74605(11) 0.0252(5) Uani 1 1 d . . . . .
 H20 H -0.967410 0.606154 -0.758135 0.030 Uiso 1 1 calc R . . . .
 C21 C -0.90051(11) 0.4864(2) -0.79005(12) 0.0286(5) Uani 1 1 d . . . . .
 H21 H -0.932708 0.445772 -0.830625 0.034 Uiso 1 1 calc R . . . .
 C22 C -0.83221(11) 0.4511(2) -0.77420(12) 0.0280(5) Uani 1 1 d . . . . .
 H22 H -0.818696 0.387804 -0.804744 0.034 Uiso 1 1 calc R . . . .
 C23 C -0.78303(10) 0.5090(2) -0.71303(11) 0.0226(5) Uani 1 1 d . . . . .
 C24 C -0.89905(10) 0.7505(2) -0.63917(12) 0.0268(5) Uani 1 1 d . . . . .
 H24 H -0.860817 0.771726 -0.594431 0.032 Uiso 1 1 calc R . . . .
 C25 C -0.70716(11) 0.4774(2) -0.70106(12) 0.0281(5) Uani 1 1 d . . . . .
 H25 H -0.681674 0.506580 -0.649894 0.034 Uiso 1 1 calc R . . . .
 C26 C -0.95960(12) 0.7036(3) -0.61175(14) 0.0404(6) Uani 1 1 d . . . . .
 H26A H -0.998427 0.685252 -0.654579 0.061 Uiso 1 1 calc GR . . . .
 H26B H -0.971183 0.774299 -0.581409 0.061 Uiso 1 1 calc GR . . . .
 H26C H -0.947199 0.621949 -0.582062 0.061 Uiso 1 1 calc GR . . . .
 C27 C -0.91710(12) 0.8817(2) -0.68637(13) 0.0360(6) Uani 1 1 d . . . . .
 H27A H -0.878693 0.908835 -0.703489 0.054 Uiso 1 1 calc GR . . . .
 H27B H -0.927766 0.953191 -0.655897 0.054 Uiso 1 1 calc GR . . . .
 H27C H -0.956140 0.865101 -0.729250 0.054 Uiso 1 1 calc GR . . . .
 C28 C -0.67989(13) 0.5577(3) -0.75771(15) 0.0460(7) Uani 1 1 d . . . . .
 H28A H -0.702612 0.527034 -0.808111 0.069 Uiso 1 1 calc GR . . . .
 H28B H -0.631353 0.542902 -0.746943 0.069 Uiso 1 1 calc GR . . . .
 H28C H -0.688637 0.653504 -0.753547 0.069 Uiso 1 1 calc GR . . . .
 C29 C -0.69432(13) 0.3256(3) -0.70840(13) 0.0403(6) Uani 1 1 d . . . . .
 H29A H -0.712175 0.275217 -0.673562 0.061 Uiso 1 1 calc GR . . . .
 H29B H -0.645844 0.309458 -0.697174 0.061 Uiso 1 1 calc GR . . . .
 H29C H -0.716813 0.296188 -0.759110 0.061 Uiso 1 1 calc GR . . . .
 C30 C -0.65140(10) 0.2955(2) -0.48077(11) 0.0219(4) Uani 1 1 d . . . . .
 C31 C -0.60022(10) 0.2665(2) -0.51513(12) 0.0291(5) Uani 1 1 d . . . . .
 H31 H -0.605744 0.298373 -0.564005 0.035 Uiso 1 1 calc R . . . .
 C32 C -0.54110(11) 0.1921(3) -0.47981(13) 0.0338(6) Uani 1 1 d . . . . .
 H32 H -0.508388 0.175368 -0.505098 0.041 Uiso 1 1 calc R . . . .
 C33 C -0.53135(11) 0.1435(2) -0.40755(13) 0.0309(5) Uani 1 1 d . . . . .
 H33 H -0.491985 0.094225 -0.383511 0.037 Uiso 1 1 calc R . . . .
 C34 C -0.58039(11) 0.1685(2) -0.37134(12) 0.0290(5) Uani 1 1 d . . . . .
 H34 H -0.574316 0.135763 -0.322538 0.035 Uiso 1 1 calc R . . . .
 C35 C -0.63915(11) 0.2426(2) -0.40725(11) 0.0245(5) Uani 1 1 d . . . . .
 H35 H -0.671673 0.257864 -0.381521 0.029 Uiso 1 1 calc R . . . .
 C36 C -0.82836(10) 0.2858(2) -0.53960(12) 0.0235(5) Uani 1 1 d . . . . .
 C37 C -0.89316(11) 0.3243(2) -0.58614(12) 0.0275(5) Uani 1 1 d . . . . .
 H37 H -0.896255 0.400613 -0.617075 0.033 Uiso 1 1 calc R . . . .
 C38 C -0.95266(11) 0.2541(2) -0.58811(13) 0.0309(5) Uani 1 1 d . . . . .
 H38 H -0.994534 0.283560 -0.619875 0.037 Uiso 1 1 calc R . . . .
 C39 C -0.95014(11) 0.1406(2) -0.54323(13) 0.0310(5) Uani 1 1 d . . . . .
 H39 H -0.990172 0.093997 -0.543796 0.037 Uiso 1 1 calc R . . . .
 C40 C -0.88751(12) 0.0970(2) -0.49744(13) 0.0340(5) Uani 1 1 d . . . . .
 H40 H -0.885033 0.019899 -0.467193 0.041 Uiso 1 1 calc R . . . .
 C41 C -0.82808(11) 0.1680(2) -0.49644(12) 0.0297(5) Uani 1 1 d . . . . .
 H41 H -0.786284 0.135881 -0.465734 0.036 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
 Zn1 C1 2.099(2) . ?
 Zn1 C30 2.012(2) . ?
 Zn1 C36 1.993(2) . ?
 N1 C1 1.341(2) . ?
 N1 C5 1.488(2) . ?
 N1 C6 1.458(2) . ?
 N2 C1 1.347(2) . ?
 N2 C2 1.490(3) . ?
 N2 C18 1.451(2) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C2 C3 1.515(3) . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.522(3) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C4 C5 1.516(3) . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C6 C7 1.406(3) . ?
 C6 C11 1.404(3) . ?
 C7 C8 1.397(3) . ?
 C7 C12 1.525(3) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.384(3) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.365(3) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.396(3) . ?
 C11 C13 1.514(3) . ?
 C12 H12 0.9800 . ?
 C12 C14 1.527(3) . ?
 C12 C15 1.529(3) . ?
 C13 H13 0.9800 . ?
 C13 C16 1.540(3) . ?
 C13 C17 1.529(3) . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 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 . ?
 C18 C19 1.406(3) . ?
 C18 C23 1.397(3) . ?
 C19 C20 1.389(3) . ?
 C19 C24 1.518(3) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.379(3) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.378(3) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.395(3) . ?
 C23 C25 1.526(3) . ?
 C24 H24 0.9800 . ?
 C24 C26 1.529(3) . ?
 C24 C27 1.534(3) . ?
 C25 H25 0.9800 . ?
 C25 C28 1.533(3) . ?
 C25 C29 1.519(3) . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 H27A 0.9600 . ?
 C27 H27B 0.9600 . ?
 C27 H27C 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 . ?
 C30 C31 1.394(3) . ?
 C30 C35 1.405(3) . ?
 C31 H31 0.9300 . ?
 C31 C32 1.396(3) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.375(3) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.372(3) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.391(3) . ?
 C35 H35 0.9300 . ?
 C36 C37 1.402(3) . ?
 C36 C41 1.399(3) . ?
 C37 H37 0.9300 . ?
 C37 C38 1.382(3) . ?
 C38 H38 0.9300 . ?
 C38 C39 1.376(3) . ?
 C39 H39 0.9300 . ?
 C39 C40 1.378(3) . ?
 C40 H40 0.9300 . ?
 C40 C41 1.389(3) . ?
 C41 H41 0.9300 . ?

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
 C30 Zn1 C1 116.91(7) . . ?
 C36 Zn1 C1 123.65(8) . . ?
 C36 Zn1 C30 118.81(8) . . ?
 C1 N1 C5 124.33(15) . . ?
 C1 N1 C6 118.01(16) . . ?
 C6 N1 C5 115.41(15) . . ?
 C1 N2 C2 129.21(15) . . ?
 C1 N2 C18 118.24(16) . . ?
 C18 N2 C2 112.53(14) . . ?
 N1 C1 Zn1 117.29(13) . . ?
 N1 C1 N2 118.90(17) . . ?
 N2 C1 Zn1 123.36(13) . . ?
 N2 C2 H2A 109.1 . . ?
 N2 C2 H2B 109.1 . . ?
 N2 C2 C3 112.55(16) . . ?
 H2A C2 H2B 107.8 . . ?
 C3 C2 H2A 109.1 . . ?
 C3 C2 H2B 109.1 . . ?
 C2 C3 H3A 109.4 . . ?
 C2 C3 H3B 109.4 . . ?
 C2 C3 C4 111.29(19) . . ?
 H3A C3 H3B 108.0 . . ?
 C4 C3 H3A 109.4 . . ?
 C4 C3 H3B 109.4 . . ?
 C3 C4 H4A 109.4 . . ?
 C3 C4 H4B 109.4 . . ?
 H4A C4 H4B 108.0 . . ?
 C5 C4 C3 111.07(17) . . ?
 C5 C4 H4A 109.4 . . ?
 C5 C4 H4B 109.4 . . ?
 N1 C5 C4 114.69(18) . . ?
 N1 C5 H5A 108.6 . . ?
 N1 C5 H5B 108.6 . . ?
 C4 C5 H5A 108.6 . . ?
 C4 C5 H5B 108.6 . . ?
 H5A C5 H5B 107.6 . . ?
 C7 C6 N1 119.09(17) . . ?
 C11 C6 N1 118.63(18) . . ?
 C11 C6 C7 122.14(18) . . ?
 C6 C7 C12 123.51(18) . . ?
 C8 C7 C6 117.36(19) . . ?
 C8 C7 C12 118.9(2) . . ?
 C7 C8 H8 119.5 . . ?
 C9 C8 C7 121.0(2) . . ?
 C9 C8 H8 119.5 . . ?
 C8 C9 H9 119.7 . . ?
 C10 C9 C8 120.5(2) . . ?
 C10 C9 H9 119.7 . . ?
 C9 C10 H10 119.3 . . ?
 C9 C10 C11 121.4(2) . . ?
 C11 C10 H10 119.3 . . ?
 C6 C11 C13 123.71(18) . . ?
 C10 C11 C6 117.5(2) . . ?
 C10 C11 C13 118.75(18) . . ?
 C7 C12 H12 107.9 . . ?
 C7 C12 C14 109.51(18) . . ?
 C7 C12 C15 114.24(19) . . ?
 C14 C12 H12 107.9 . . ?
 C14 C12 C15 109.21(19) . . ?
 C15 C12 H12 107.9 . . ?
 C11 C13 H13 108.1 . . ?
 C11 C13 C16 110.10(19) . . ?
 C11 C13 C17 112.17(18) . . ?
 C16 C13 H13 108.1 . . ?
 C17 C13 H13 108.1 . . ?
 C17 C13 C16 110.14(17) . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C12 C15 H15A 109.5 . . ?
 C12 C15 H15B 109.5 . . ?
 C12 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C13 C16 H16A 109.5 . . ?
 C13 C16 H16B 109.5 . . ?
 C13 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C13 C17 H17A 109.5 . . ?
 C13 C17 H17B 109.5 . . ?
 C13 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C19 C18 N2 118.11(17) . . ?
 C23 C18 N2 119.95(16) . . ?
 C23 C18 C19 121.79(17) . . ?
 C18 C19 C24 122.60(17) . . ?
 C20 C19 C18 117.87(19) . . ?
 C20 C19 C24 119.45(18) . . ?
 C19 C20 H20 119.5 . . ?
 C21 C20 C19 121.09(19) . . ?
 C21 C20 H20 119.5 . . ?
 C20 C21 H21 119.8 . . ?
 C22 C21 C20 120.31(19) . . ?
 C22 C21 H21 119.8 . . ?
 C21 C22 H22 119.5 . . ?
 C21 C22 C23 121.0(2) . . ?
 C23 C22 H22 119.5 . . ?
 C18 C23 C25 122.30(18) . . ?
 C22 C23 C18 117.91(19) . . ?
 C22 C23 C25 119.65(19) . . ?
 C19 C24 H24 107.7 . . ?
 C19 C24 C26 112.93(19) . . ?
 C19 C24 C27 109.93(17) . . ?
 C26 C24 H24 107.7 . . ?
 C26 C24 C27 110.73(18) . . ?
 C27 C24 H24 107.7 . . ?
 C23 C25 H25 108.3 . . ?
 C23 C25 C28 110.25(18) . . ?
 C28 C25 H25 108.3 . . ?
 C29 C25 C23 112.18(19) . . ?
 C29 C25 H25 108.3 . . ?
 C29 C25 C28 109.5(2) . . ?
 C24 C26 H26A 109.5 . . ?
 C24 C26 H26B 109.5 . . ?
 C24 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C24 C27 H27A 109.5 . . ?
 C24 C27 H27B 109.5 . . ?
 C24 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C25 C28 H28A 109.5 . . ?
 C25 C28 H28B 109.5 . . ?
 C25 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C25 C29 H29A 109.5 . . ?
 C25 C29 H29B 109.5 . . ?
 C25 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C31 C30 Zn1 128.64(15) . . ?
 C31 C30 C35 114.59(18) . . ?
 C35 C30 Zn1 116.66(16) . . ?
 C30 C31 H31 118.4 . . ?
 C30 C31 C32 123.3(2) . . ?
 C32 C31 H31 118.4 . . ?
 C31 C32 H32 120.1 . . ?
 C33 C32 C31 119.9(2) . . ?
 C33 C32 H32 120.1 . . ?
 C32 C33 H33 120.4 . . ?
 C34 C33 C32 119.2(2) . . ?
 C34 C33 H33 120.4 . . ?
 C33 C34 H34 119.8 . . ?
 C33 C34 C35 120.4(2) . . ?
 C35 C34 H34 119.8 . . ?
 C30 C35 H35 118.6 . . ?
 C34 C35 C30 122.7(2) . . ?
 C34 C35 H35 118.6 . . ?
 C37 C36 Zn1 125.70(16) . . ?
 C41 C36 Zn1 119.29(15) . . ?
 C41 C36 C37 114.80(19) . . ?
 C36 C37 H37 118.5 . . ?
 C38 C37 C36 122.9(2) . . ?
 C38 C37 H37 118.5 . . ?
 C37 C38 H38 119.9 . . ?
 C39 C38 C37 120.2(2) . . ?
 C39 C38 H38 119.9 . . ?
 C38 C39 H39 120.4 . . ?
 C38 C39 C40 119.1(2) . . ?
 C40 C39 H39 120.4 . . ?
 C39 C40 H40 120.0 . . ?
 C39 C40 C41 120.0(2) . . ?
 C41 C40 H40 120.0 . . ?
 C36 C41 H41 118.6 . . ?
 C40 C41 C36 122.8(2) . . ?
 C40 C41 H41 118.6 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Zn1 C30 C31 C32 -176.32(17) . . . . ?
 Zn1 C30 C35 C34 176.96(16) . . . . ?
 Zn1 C36 C37 C38 -173.04(18) . . . . ?
 Zn1 C36 C41 C40 172.94(18) . . . . ?
 N1 C6 C7 C8 -177.64(18) . . . . ?
 N1 C6 C7 C12 -2.9(3) . . . . ?
 N1 C6 C11 C10 176.63(18) . . . . ?
 N1 C6 C11 C13 -2.1(3) . . . . ?
 N2 C2 C3 C4 -82.3(2) . . . . ?
 N2 C18 C19 C20 177.41(17) . . . . ?
 N2 C18 C19 C24 0.6(3) . . . . ?
 N2 C18 C23 C22 -178.00(18) . . . . ?
 N2 C18 C23 C25 -2.3(3) . . . . ?
 C1 N1 C5 C4 -77.1(2) . . . . ?
 C1 N1 C6 C7 -69.4(2) . . . . ?
 C1 N1 C6 C11 114.8(2) . . . . ?
 C1 N2 C2 C3 27.7(3) . . . . ?
 C1 N2 C18 C19 96.3(2) . . . . ?
 C1 N2 C18 C23 -88.1(2) . . . . ?
 C2 N2 C1 Zn1 -150.80(16) . . . . ?
 C2 N2 C1 N1 21.2(3) . . . . ?
 C2 N2 C18 C19 -85.2(2) . . . . ?
 C2 N2 C18 C23 90.4(2) . . . . ?
 C2 C3 C4 C5 39.9(2) . . . . ?
 C3 C4 C5 N1 44.8(2) . . . . ?
 C5 N1 C1 Zn1 -173.60(14) . . . . ?
 C5 N1 C1 N2 13.9(3) . . . . ?
 C5 N1 C6 C7 94.3(2) . . . . ?
 C5 N1 C6 C11 -81.5(2) . . . . ?
 C6 N1 C1 Zn1 -11.5(2) . . . . ?
 C6 N1 C1 N2 176.02(16) . . . . ?
 C6 N1 C5 C4 120.30(18) . . . . ?
 C6 C7 C8 C9 1.7(3) . . . . ?
 C6 C7 C12 C14 -87.2(2) . . . . ?
 C6 C7 C12 C15 150.0(2) . . . . ?
 C6 C11 C13 C16 108.2(2) . . . . ?
 C6 C11 C13 C17 -128.7(2) . . . . ?
 C7 C6 C11 C10 0.9(3) . . . . ?
 C7 C6 C11 C13 -177.85(19) . . . . ?
 C7 C8 C9 C10 -0.5(3) . . . . ?
 C8 C7 C12 C14 87.5(2) . . . . ?
 C8 C7 C12 C15 -35.3(3) . . . . ?
 C8 C9 C10 C11 -0.6(3) . . . . ?
 C9 C10 C11 C6 0.4(3) . . . . ?
 C9 C10 C11 C13 179.2(2) . . . . ?
 C10 C11 C13 C16 -70.5(2) . . . . ?
 C10 C11 C13 C17 52.5(3) . . . . ?
 C11 C6 C7 C8 -1.9(3) . . . . ?
 C11 C6 C7 C12 172.82(19) . . . . ?
 C12 C7 C8 C9 -173.3(2) . . . . ?
 C18 N2 C1 Zn1 27.5(2) . . . . ?
 C18 N2 C1 N1 -160.51(16) . . . . ?
 C18 N2 C2 C3 -150.65(18) . . . . ?
 C18 C19 C20 C21 0.2(3) . . . . ?
 C18 C19 C24 C26 -129.0(2) . . . . ?
 C18 C19 C24 C27 106.8(2) . . . . ?
 C18 C23 C25 C28 -99.9(2) . . . . ?
 C18 C23 C25 C29 137.8(2) . . . . ?
 C19 C18 C23 C22 -2.6(3) . . . . ?
 C19 C18 C23 C25 173.12(19) . . . . ?
 C19 C20 C21 C22 -1.7(3) . . . . ?
 C20 C19 C24 C26 54.2(3) . . . . ?
 C20 C19 C24 C27 -70.0(2) . . . . ?
 C20 C21 C22 C23 0.9(3) . . . . ?
 C21 C22 C23 C18 1.2(3) . . . . ?
 C21 C22 C23 C25 -174.7(2) . . . . ?
 C22 C23 C25 C28 75.8(3) . . . . ?
 C22 C23 C25 C29 -46.5(3) . . . . ?
 C23 C18 C19 C20 1.9(3) . . . . ?
 C23 C18 C19 C24 -174.85(19) . . . . ?
 C24 C19 C20 C21 177.1(2) . . . . ?
 C30 C31 C32 C33 0.0(4) . . . . ?
 C31 C30 C35 C34 0.6(3) . . . . ?
 C31 C32 C33 C34 0.4(3) . . . . ?
 C32 C33 C34 C35 -0.2(3) . . . . ?
 C33 C34 C35 C30 -0.3(3) . . . . ?
 C35 C30 C31 C32 -0.4(3) . . . . ?
 C36 C37 C38 C39 -0.1(4) . . . . ?
 C37 C36 C41 C40 -2.1(3) . . . . ?
 C37 C38 C39 C40 -1.1(4) . . . . ?
 C38 C39 C40 C41 0.6(4) . . . . ?
 C39 C40 C41 C36 1.0(4) . . . . ?
 C41 C36 C37 C38 1.6(3) . . . . ?

_olex2_submission_original_sample_id  omji251
_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_omji251
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: Reduction of beam stop mask did not yield significant
improvement. Most of those missing strong reflections
appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form
