data_znbcatdmap_a
_audit_creation_date               2024-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/1'
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C42 H55 B N4 O2 Zn'
_chemical_formula_sum              'C42 H55 B N4 O2 Zn'
_chemical_formula_weight           724.08
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 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'
 'B' 'B' 0.0090 0.0039 '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'
 'O' 'O' 0.0492 0.0322 '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                     12.6072(4)
_cell_length_b                     19.2243(8)
_cell_length_c                     16.2759(6)
_cell_angle_alpha                  90
_cell_angle_beta                   94.982(3)
_cell_angle_gamma                  90
_cell_volume                       3929.8(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      2250
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        68.07
_cell_measurement_theta_min        3.52
_shelx_estimated_absorpt_T_max     0.966
_shelx_estimated_absorpt_T_min     0.902
_exptl_absorpt_coefficient_mu      1.165
_exptl_absorpt_correction_T_max    0.7536
_exptl_absorpt_correction_T_min    0.4740
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.6290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.224
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1544
_exptl_crystal_size_max            0.09
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1047
_diffrn_reflns_av_unetI/netI       0.0941
_diffrn_reflns_Laue_measured_fraction_full  0.986
_diffrn_reflns_Laue_measured_fraction_max  0.969
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              21793
_diffrn_reflns_point_group_measured_fraction_full  0.986
_diffrn_reflns_point_group_measured_fraction_max  0.969
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           72.380
_diffrn_reflns_theta_min           3.519
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.986
_diffrn_measured_fraction_theta_max  0.969
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.1
_diffrn_source_power               0.05500000000000001
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5546
_reflns_number_total               7541
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.574
_refine_diff_density_min           -0.703
_refine_diff_density_rms           0.092
_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       523
_refine_ls_number_reflns           7541
_refine_ls_number_restraints       108
_refine_ls_R_factor_all            0.0813
_refine_ls_R_factor_gt             0.0524
_refine_ls_restrained_S_all        1.016
_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)+(0.0634P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1208
_refine_ls_wR_factor_ref           0.1363
_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. Uiso/Uaniso restraints and constraints
C24 \\sim C35 \\sim C30 \\sim C29 \\sim C26 \\sim C23 \\sim C28 \\sim C27 \\sim
C32 \\sim C31 \\sim C33 \\sim C34: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
3. Others
 Sof(C23)=Sof(H23)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=1-FVAR(1)
 Sof(C24)=Sof(H24)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C31)=Sof(H31)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C30)=Sof(H30)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C42(H42), C24(H24), C30(H30), C23(H23), C31(H31)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C47(H47), C7(H7), C10(H10), C16(H16), C2(H2), C11(H11), C3(H3),
 C17(H17), C18(H18), C39(H39), C38(H38), C37(H37), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C44(H44A,H44B,
 H44C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C13(H13A,
 H13B,H13C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_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 0.70740(2) 0.59788(2) 0.69994(2) 0.01654(12) Uani 1 1 d . . . . .
 O1 O 0.79956(13) 0.52457(12) 0.55325(13) 0.0257(5) Uani 1 1 d . . . . .
 N4 N 0.77590(14) 0.68161(13) 0.75835(14) 0.0160(5) Uani 1 1 d . . . . .
 O2 O 0.84700(16) 0.46501(13) 0.67142(13) 0.0322(5) Uani 1 1 d . . . . .
 N5 N 0.60929(14) 0.57927(13) 0.79028(15) 0.0178(5) Uani 1 1 d . . . . .
 N1 N 0.59626(15) 0.64563(13) 0.60931(15) 0.0200(5) Uani 1 1 d . . . . .
 N2 N 0.34922(19) 0.70771(18) 0.43506(18) 0.0384(7) Uani 1 1 d . . . . .
 C8 C 0.51418(19) 0.64565(17) 0.46986(19) 0.0236(6) Uani 1 1 d . . . . .
 H8 H 0.516770 0.630184 0.414629 0.028 Uiso 1 1 calc R U . . .
 C45 C 0.72674(17) 0.71793(15) 0.81299(17) 0.0157(6) Uani 1 1 d . . . . .
 C40 C 0.56667(18) 0.51135(16) 0.79879(18) 0.0198(6) Uani 1 1 d . . . . .
 C15 C 0.89181(18) 0.75880(16) 0.68405(18) 0.0201(6) Uani 1 1 d . . . . .
 C14 C 0.88006(17) 0.70427(16) 0.73925(17) 0.0176(6) Uani 1 1 d . . . . .
 C47 C 0.63130(17) 0.69583(15) 0.84488(17) 0.0177(6) Uani 1 1 d . . . . .
 H47 H 0.594126 0.730489 0.872501 0.021 Uiso 1 1 calc R U . . .
 C46 C 0.77302(18) 0.78527(15) 0.84694(17) 0.0191(6) Uani 1 1 d . . . . .
 H46A H 0.846173 0.777406 0.870649 0.029 Uiso 1 1 calc R U . . .
 H46B H 0.729906 0.802650 0.889833 0.029 Uiso 1 1 calc R U . . .
 H46C H 0.773129 0.819606 0.802439 0.029 Uiso 1 1 calc R U . . .
 C1 C 0.86158(17) 0.46837(17) 0.53538(18) 0.0229(7) Uani 1 1 d . . . . .
 C48 C 0.58448(16) 0.62989(16) 0.84117(17) 0.0175(6) Uani 1 1 d . . . . .
 C7 C 0.59163(19) 0.62604(17) 0.52950(18) 0.0220(6) Uani 1 1 d . . . . .
 H7 H 0.646378 0.596317 0.513446 0.026 Uiso 1 1 calc R U . . .
 C10 C 0.4360(2) 0.71170(17) 0.57391(19) 0.0251(7) Uani 1 1 d . . . . .
 H10 H 0.383195 0.742053 0.591816 0.030 Uiso 1 1 calc R U . . .
 C9 C 0.43030(19) 0.68910(17) 0.49109(19) 0.0245(7) Uani 1 1 d . . . . .
 C41 C 0.46821(19) 0.49237(16) 0.75615(19) 0.0240(7) Uani 1 1 d . . . . .
 C16 C 0.99483(19) 0.77846(18) 0.66714(18) 0.0241(7) Uani 1 1 d . . . . .
 H16 H 1.003832 0.815694 0.629998 0.029 Uiso 1 1 calc R U . . .
 C2 C 0.89450(19) 0.44834(19) 0.4597(2) 0.0292(7) Uani 1 1 d . . . . .
 H2 H 0.874154 0.473525 0.410668 0.035 Uiso 1 1 calc R U . . .
 C11 C 0.51845(19) 0.68951(16) 0.62848(18) 0.0206(6) Uani 1 1 d . . . . .
 H11 H 0.520847 0.706213 0.683546 0.025 Uiso 1 1 calc R U . . .
 C3 C 0.9584(2) 0.3899(2) 0.4593(2) 0.0322(8) Uani 1 1 d . . . . .
 H3 H 0.983569 0.374751 0.408954 0.039 Uiso 1 1 calc R U . . .
 C17 C 1.08333(19) 0.74462(19) 0.70354(19) 0.0286(7) Uani 1 1 d . . . . .
 H17 H 1.152571 0.759124 0.692129 0.034 Uiso 1 1 calc R U . . .
 C20 C 0.79634(19) 0.79582(18) 0.64011(18) 0.0248(7) Uani 1 1 d . . . . .
 H20 H 0.732644 0.784844 0.670337 0.030 Uiso 1 1 calc R U . . .
 C36 C 0.6243(2) 0.46192(18) 0.8484(2) 0.0308(8) Uani 1 1 d . . . . .
 C42 C 0.40313(18) 0.54377(17) 0.70276(19) 0.0241(7) Uani 1 1 d . . . . .
 H42 H 0.441501 0.589348 0.705767 0.029 Uiso 1 1 calc R U . . .
 C43 C 0.3910(2) 0.52078(19) 0.6128(2) 0.0310(8) Uani 1 1 d . . . . .
 H43A H 0.461562 0.513479 0.593337 0.046 Uiso 1 1 calc R U . . .
 H43B H 0.353130 0.556819 0.579248 0.046 Uiso 1 1 calc R U . . .
 H43C H 0.350454 0.477254 0.607909 0.046 Uiso 1 1 calc R U . . .
 C19 C 0.96982(18) 0.66760(17) 0.77466(19) 0.0228(7) Uani 1 1 d . . . . .
 C6 C 0.8899(2) 0.43239(19) 0.6060(2) 0.0287(7) Uani 1 1 d . . . . .
 C49 C 0.5018(2) 0.61734(18) 0.9026(2) 0.0276(7) Uani 1 1 d . . . . .
 H49A H 0.437441 0.597306 0.873835 0.041 Uiso 1 1 calc R U . . .
 H49B H 0.484101 0.661580 0.928042 0.041 Uiso 1 1 calc R U . . .
 H49C H 0.530775 0.585072 0.945472 0.041 Uiso 1 1 calc R U . . .
 C18 C 1.07130(18) 0.68995(19) 0.75629(19) 0.0285(7) Uani 1 1 d . . . . .
 H18 H 1.132688 0.666810 0.780820 0.034 Uiso 1 1 calc R U . . .
 C24 C 0.9588(9) 0.6020(5) 0.8264(6) 0.0194(18) Uani 0.651(17) 1 d . U P A 1
 H24 H 0.888839 0.580244 0.807378 0.023 Uiso 0.651(17) 1 calc R U P A 1
 C44 C 0.2922(2) 0.5551(2) 0.7340(2) 0.0351(8) Uani 1 1 d . . . . .
 H44A H 0.252832 0.511044 0.731242 0.053 Uiso 1 1 calc R U . . .
 H44B H 0.252911 0.589780 0.699325 0.053 Uiso 1 1 calc R U . . .
 H44C H 0.300451 0.571512 0.791159 0.053 Uiso 1 1 calc R U . . .
 B1 B 0.79021(19) 0.52303(18) 0.6399(2) 0.0180(7) Uani 1 1 d . . . . .
 C39 C 0.4315(2) 0.42529(18) 0.7646(2) 0.0309(7) Uani 1 1 d . . . . .
 H39 H 0.366271 0.412166 0.735101 0.037 Uiso 1 1 calc R U . . .
 C38 C 0.4855(2) 0.3769(2) 0.8140(3) 0.0397(9) Uani 1 1 d . . . . .
 H38 H 0.457337 0.331499 0.819850 0.048 Uiso 1 1 calc R U . . .
 C37 C 0.5826(2) 0.39565(19) 0.8554(3) 0.0396(9) Uani 1 1 d . . . . .
 H37 H 0.621169 0.362335 0.889227 0.048 Uiso 1 1 calc R U . . .
 C35 C 0.8173(11) 0.4315(6) 0.8824(9) 0.032(2) Uani 0.757(17) 1 d . U P B 1
 H35A H 0.800971 0.384492 0.900825 0.049 Uiso 0.757(17) 1 calc R U P B 1
 H35B H 0.883890 0.447524 0.911956 0.049 Uiso 0.757(17) 1 calc R U P B 1
 H35C H 0.824927 0.431026 0.823031 0.049 Uiso 0.757(17) 1 calc R U P B 1
 C21 C 0.7763(2) 0.7673(2) 0.5532(2) 0.0368(9) Uani 1 1 d . . . . .
 H21A H 0.709946 0.786829 0.526984 0.055 Uiso 1 1 calc R U . . .
 H21B H 0.770325 0.716475 0.555370 0.055 Uiso 1 1 calc R U . . .
 H21C H 0.835566 0.780031 0.521055 0.055 Uiso 1 1 calc R U . . .
 C22 C 0.8092(2) 0.8745(2) 0.6390(2) 0.0370(8) Uani 1 1 d . . . . .
 H22A H 0.864011 0.887076 0.602544 0.056 Uiso 1 1 calc R U . . .
 H22B H 0.830338 0.891097 0.694990 0.056 Uiso 1 1 calc R U . . .
 H22C H 0.741391 0.896039 0.618844 0.056 Uiso 1 1 calc R U . . .
 C13 C 0.3452(3) 0.6827(3) 0.3504(2) 0.0500(11) Uani 1 1 d . . . . .
 H13A H 0.408910 0.698184 0.325216 0.075 Uiso 1 1 calc R U . . .
 H13B H 0.281616 0.701295 0.319007 0.075 Uiso 1 1 calc R U . . .
 H13C H 0.342245 0.631750 0.350129 0.075 Uiso 1 1 calc R U . . .
 C30 C 0.7267(5) 0.4809(4) 0.9004(5) 0.0280(15) Uani 0.757(17) 1 d . U P B 1
 H30 H 0.747588 0.528848 0.884420 0.034 Uiso 0.757(17) 1 calc R U P B 1
 C4 C 0.9861(3) 0.3534(2) 0.5304(2) 0.0471(10) Uani 1 1 d . . . . .
 H4 H 1.028645 0.312842 0.527747 0.057 Uiso 1 1 calc R U . . .
 C12 C 0.2618(3) 0.7502(3) 0.4605(3) 0.0543(12) Uani 1 1 d . . . . .
 H12A H 0.226903 0.725854 0.503675 0.081 Uiso 1 1 calc R U . . .
 H12B H 0.210058 0.758362 0.412962 0.081 Uiso 1 1 calc R U . . .
 H12C H 0.289732 0.794828 0.481825 0.081 Uiso 1 1 calc R U . . .
 C5 C 0.9537(3) 0.3740(2) 0.6065(2) 0.0517(11) Uani 1 1 d . . . . .
 H5 H 0.974396 0.349319 0.655862 0.062 Uiso 1 1 calc R U . . .
 C29 C 1.0445(7) 0.5469(8) 0.8178(8) 0.0328(19) Uani 0.651(17) 1 d . U P A 1
 H29A H 1.051034 0.537760 0.759189 0.049 Uiso 0.651(17) 1 calc R U P A 1
 H29B H 1.024582 0.503825 0.844843 0.049 Uiso 0.651(17) 1 calc R U P A 1
 H29C H 1.112721 0.563647 0.843757 0.049 Uiso 0.651(17) 1 calc R U P A 1
 C26 C 0.9525(7) 0.6239(4) 0.9163(4) 0.0347(18) Uani 0.651(17) 1 d . U P A 1
 H26A H 1.016258 0.650626 0.935069 0.052 Uiso 0.651(17) 1 calc R U P A 1
 H26B H 0.948022 0.582463 0.950809 0.052 Uiso 0.651(17) 1 calc R U P A 1
 H26C H 0.889122 0.652827 0.920489 0.052 Uiso 0.651(17) 1 calc R U P A 1
 C23 C 0.9589(18) 0.6174(11) 0.8464(13) 0.027(3) Uani 0.349(17) 1 d . U P A 2
 H23 H 0.881648 0.607351 0.850184 0.032 Uiso 0.349(17) 1 calc R U P A 2
 C28 C 1.0141(13) 0.5505(13) 0.8240(13) 0.027(3) Uani 0.349(17) 1 d . U P A 2
 H28A H 0.983917 0.534380 0.769832 0.041 Uiso 0.349(17) 1 calc R U P A 2
 H28B H 1.003598 0.514882 0.865532 0.041 Uiso 0.349(17) 1 calc R U P A 2
 H28C H 1.090464 0.559311 0.822174 0.041 Uiso 0.349(17) 1 calc R U P A 2
 C27 C 1.0084(12) 0.6412(8) 0.9318(8) 0.038(3) Uani 0.349(17) 1 d . U P A 2
 H27A H 1.085568 0.646127 0.930488 0.057 Uiso 0.349(17) 1 calc R U P A 2
 H27B H 0.993315 0.606539 0.973411 0.057 Uiso 0.349(17) 1 calc R U P A 2
 H27C H 0.977632 0.686031 0.945790 0.057 Uiso 0.349(17) 1 calc R U P A 2
 C32 C 0.7150(4) 0.4811(4) 0.9923(4) 0.0360(16) Uani 0.757(17) 1 d . U P B 1
 H32A H 0.661334 0.515466 1.004703 0.054 Uiso 0.757(17) 1 calc R U P B 1
 H32B H 0.783448 0.493026 1.022174 0.054 Uiso 0.757(17) 1 calc R U P B 1
 H32C H 0.692757 0.434822 1.009435 0.054 Uiso 0.757(17) 1 calc R U P B 1
 C31 C 0.7495(16) 0.4756(12) 0.8763(15) 0.025(3) Uani 0.243(17) 1 d . U P B 2
 H31 H 0.777987 0.511560 0.839628 0.030 Uiso 0.243(17) 1 calc R U P B 2
 C33 C 0.7431(16) 0.5057(12) 0.9617(15) 0.040(4) Uani 0.243(17) 1 d . U P B 2
 H33A H 0.694096 0.545352 0.958620 0.061 Uiso 0.243(17) 1 calc R U P B 2
 H33B H 0.813991 0.521196 0.983832 0.061 Uiso 0.243(17) 1 calc R U P B 2
 H33C H 0.717150 0.470017 0.998034 0.061 Uiso 0.243(17) 1 calc R U P B 2
 C34 C 0.813(3) 0.4114(17) 0.873(3) 0.028(5) Uani 0.243(17) 1 d . U P B 2
 H34A H 0.785996 0.376459 0.910035 0.042 Uiso 0.243(17) 1 calc R U P B 2
 H34B H 0.887848 0.421680 0.891634 0.042 Uiso 0.243(17) 1 calc R U P B 2
 H34C H 0.808519 0.393543 0.816900 0.042 Uiso 0.243(17) 1 calc R U P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Zn1 N4 2.024(2) . ?
 Zn1 N5 2.034(2) . ?
 Zn1 N1 2.150(2) . ?
 Zn1 B1 2.072(3) . ?
 O1 C1 1.379(3) . ?
 O1 B1 1.426(4) . ?
 N4 C45 1.326(3) . ?
 N4 C14 1.443(3) . ?
 O2 C6 1.385(4) . ?
 O2 B1 1.399(4) . ?
 N5 C40 1.423(4) . ?
 N5 C48 1.333(4) . ?
 N1 C7 1.349(4) . ?
 N1 C11 1.351(3) . ?
 N2 C9 1.357(4) . ?
 N2 C13 1.455(5) . ?
 N2 C12 1.460(4) . ?
 C8 H8 0.9500 . ?
 C8 C7 1.369(4) . ?
 C8 C9 1.414(4) . ?
 C45 C47 1.416(3) . ?
 C45 C46 1.505(4) . ?
 C40 C41 1.416(4) . ?
 C40 C36 1.407(4) . ?
 C15 C14 1.397(4) . ?
 C15 C16 1.403(3) . ?
 C15 C20 1.522(4) . ?
 C14 C19 1.413(4) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.397(4) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C1 C2 1.388(4) . ?
 C1 C6 1.362(5) . ?
 C48 C49 1.525(3) . ?
 C7 H7 0.9500 . ?
 C10 H10 0.9500 . ?
 C10 C9 1.412(5) . ?
 C10 C11 1.375(4) . ?
 C41 C42 1.510(4) . ?
 C41 C39 1.381(4) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.380(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.383(5) . ?
 C11 H11 0.9500 . ?
 C3 H3 0.9500 . ?
 C3 C4 1.372(6) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.374(5) . ?
 C20 H20 1.0000 . ?
 C20 C21 1.518(5) . ?
 C20 C22 1.522(5) . ?
 C36 C37 1.387(5) . ?
 C36 C30 1.526(8) . ?
 C36 C31 1.63(2) . ?
 C42 H42 1.0000 . ?
 C42 C43 1.525(5) . ?
 C42 C44 1.544(3) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C19 C18 1.406(3) . ?
 C19 C24 1.530(11) . ?
 C19 C23 1.53(2) . ?
 C6 C5 1.380(5) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C18 H18 0.9500 . ?
 C24 H24 1.0000 . ?
 C24 C29 1.528(13) . ?
 C24 C26 1.531(10) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C39 H39 0.9500 . ?
 C39 C38 1.372(5) . ?
 C38 H38 0.9500 . ?
 C38 C37 1.393(4) . ?
 C37 H37 0.9500 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C35 C30 1.531(13) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C30 H30 1.0000 . ?
 C30 C32 1.516(8) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.395(5) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C5 H5 0.9500 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C28 1.52(3) . ?
 C23 C27 1.54(2) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C31 H31 1.0000 . ?
 C31 C33 1.51(3) . ?
 C31 C34 1.48(4) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N4 Zn1 N5 93.54(9) . . ?
 N4 Zn1 N1 102.05(9) . . ?
 N4 Zn1 B1 124.18(9) . . ?
 N5 Zn1 N1 99.79(8) . . ?
 N5 Zn1 B1 125.58(12) . . ?
 B1 Zn1 N1 107.34(11) . . ?
 C1 O1 B1 106.8(2) . . ?
 C45 N4 Zn1 121.90(15) . . ?
 C45 N4 C14 118.2(2) . . ?
 C14 N4 Zn1 119.87(17) . . ?
 C6 O2 B1 107.5(2) . . ?
 C40 N5 Zn1 119.35(17) . . ?
 C48 N5 Zn1 120.74(18) . . ?
 C48 N5 C40 119.9(2) . . ?
 C7 N1 Zn1 120.83(18) . . ?
 C7 N1 C11 115.2(2) . . ?
 C11 N1 Zn1 123.5(2) . . ?
 C9 N2 C13 120.7(3) . . ?
 C9 N2 C12 120.0(3) . . ?
 C13 N2 C12 119.2(3) . . ?
 C7 C8 H8 120.3 . . ?
 C7 C8 C9 119.5(3) . . ?
 C9 C8 H8 120.3 . . ?
 N4 C45 C47 123.3(3) . . ?
 N4 C45 C46 120.7(2) . . ?
 C47 C45 C46 116.0(2) . . ?
 C41 C40 N5 120.7(3) . . ?
 C36 C40 N5 119.7(2) . . ?
 C36 C40 C41 119.6(3) . . ?
 C14 C15 C16 118.7(3) . . ?
 C14 C15 C20 122.0(2) . . ?
 C16 C15 C20 119.3(3) . . ?
 C15 C14 N4 121.0(2) . . ?
 C15 C14 C19 120.7(2) . . ?
 C19 C14 N4 118.2(2) . . ?
 C45 C47 H47 115.6 . . ?
 C48 C47 C45 128.7(2) . . ?
 C48 C47 H47 115.6 . . ?
 C45 C46 H46A 109.5 . . ?
 C45 C46 H46B 109.5 . . ?
 C45 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 O1 C1 C2 128.5(3) . . ?
 C6 C1 O1 109.4(2) . . ?
 C6 C1 C2 122.1(3) . . ?
 N5 C48 C47 124.6(2) . . ?
 N5 C48 C49 120.2(3) . . ?
 C47 C48 C49 115.2(2) . . ?
 N1 C7 C8 125.1(3) . . ?
 N1 C7 H7 117.5 . . ?
 C8 C7 H7 117.5 . . ?
 C9 C10 H10 120.2 . . ?
 C11 C10 H10 120.2 . . ?
 C11 C10 C9 119.6(3) . . ?
 N2 C9 C8 121.8(3) . . ?
 N2 C9 C10 122.2(3) . . ?
 C10 C9 C8 116.0(3) . . ?
 C40 C41 C42 121.5(3) . . ?
 C39 C41 C40 118.6(3) . . ?
 C39 C41 C42 119.9(3) . . ?
 C15 C16 H16 119.5 . . ?
 C17 C16 C15 121.1(3) . . ?
 C17 C16 H16 119.4 . . ?
 C1 C2 H2 121.7 . . ?
 C3 C2 C1 116.7(3) . . ?
 C3 C2 H2 121.7 . . ?
 N1 C11 C10 124.6(3) . . ?
 N1 C11 H11 117.7 . . ?
 C10 C11 H11 117.7 . . ?
 C2 C3 H3 119.4 . . ?
 C4 C3 C2 121.1(3) . . ?
 C4 C3 H3 119.4 . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.0(2) . . ?
 C18 C17 H17 120.0 . . ?
 C15 C20 H20 107.8 . . ?
 C21 C20 C15 109.3(3) . . ?
 C21 C20 H20 107.8 . . ?
 C21 C20 C22 111.0(3) . . ?
 C22 C20 C15 112.9(3) . . ?
 C22 C20 H20 107.8 . . ?
 C40 C36 C30 121.8(4) . . ?
 C40 C36 C31 119.4(9) . . ?
 C37 C36 C40 119.2(3) . . ?
 C37 C36 C30 118.8(4) . . ?
 C37 C36 C31 119.4(9) . . ?
 C41 C42 H42 108.0 . . ?
 C41 C42 C43 111.5(3) . . ?
 C41 C42 C44 111.4(3) . . ?
 C43 C42 H42 108.0 . . ?
 C43 C42 C44 109.8(2) . . ?
 C44 C42 H42 108.0 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C14 C19 C24 121.9(5) . . ?
 C14 C19 C23 120.3(9) . . ?
 C18 C19 C14 118.2(3) . . ?
 C18 C19 C24 119.8(5) . . ?
 C18 C19 C23 119.9(9) . . ?
 C1 C6 O2 109.1(3) . . ?
 C1 C6 C5 121.8(3) . . ?
 C5 C6 O2 129.0(3) . . ?
 C48 C49 H49A 109.5 . . ?
 C48 C49 H49B 109.5 . . ?
 C48 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C17 C18 C19 121.2(3) . . ?
 C17 C18 H18 119.4 . . ?
 C19 C18 H18 119.4 . . ?
 C19 C24 H24 107.1 . . ?
 C19 C24 C26 108.2(6) . . ?
 C29 C24 C19 115.0(8) . . ?
 C29 C24 H24 107.1 . . ?
 C29 C24 C26 112.0(9) . . ?
 C26 C24 H24 107.1 . . ?
 C42 C44 H44A 109.5 . . ?
 C42 C44 H44B 109.5 . . ?
 C42 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 O1 B1 Zn1 122.7(2) . . ?
 O2 B1 Zn1 130.1(2) . . ?
 O2 B1 O1 107.2(2) . . ?
 C41 C39 H39 118.7 . . ?
 C38 C39 C41 122.6(3) . . ?
 C38 C39 H39 118.7 . . ?
 C39 C38 H38 120.7 . . ?
 C39 C38 C37 118.6(3) . . ?
 C37 C38 H38 120.7 . . ?
 C36 C37 C38 121.4(3) . . ?
 C36 C37 H37 119.3 . . ?
 C38 C37 H37 119.3 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C30 C35 H35A 109.5 . . ?
 C30 C35 H35B 109.5 . . ?
 C30 C35 H35C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C22 H22A 109.5 . . ?
 C20 C22 H22B 109.5 . . ?
 C20 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 N2 C13 H13A 109.5 . . ?
 N2 C13 H13B 109.5 . . ?
 N2 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C36 C30 C35 110.8(7) . . ?
 C36 C30 H30 107.7 . . ?
 C35 C30 H30 107.7 . . ?
 C32 C30 C36 113.5(4) . . ?
 C32 C30 C35 109.2(7) . . ?
 C32 C30 H30 107.7 . . ?
 C3 C4 H4 119.0 . . ?
 C3 C4 C5 122.1(3) . . ?
 C5 C4 H4 119.0 . . ?
 N2 C12 H12A 109.5 . . ?
 N2 C12 H12B 109.5 . . ?
 N2 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C6 C5 C4 116.2(4) . . ?
 C6 C5 H5 121.9 . . ?
 C4 C5 H5 121.9 . . ?
 C24 C29 H29A 109.5 . . ?
 C24 C29 H29B 109.5 . . ?
 C24 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 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 . . ?
 C19 C23 H23 108.7 . . ?
 C19 C23 C27 116.3(15) . . ?
 C28 C23 C19 106.1(14) . . ?
 C28 C23 H23 108.7 . . ?
 C28 C23 C27 108.0(17) . . ?
 C27 C23 H23 108.7 . . ?
 C23 C28 H28A 109.5 . . ?
 C23 C28 H28B 109.5 . . ?
 C23 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C23 C27 H27A 109.5 . . ?
 C23 C27 H27B 109.5 . . ?
 C23 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 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 . . ?
 C36 C31 H31 109.5 . . ?
 C33 C31 C36 101.0(12) . . ?
 C33 C31 H31 109.5 . . ?
 C34 C31 C36 112(2) . . ?
 C34 C31 H31 109.5 . . ?
 C34 C31 C33 115(2) . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
