# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_mo_pm291_0m
_database_code_depnum_ccdc_archive 'CCDC 2156761'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H65 N2 O2 P Si Zn), C4 H10 O, C6 H14'
_chemical_formula_sum            'C126 H154 N4 O5 P2 Si2 Zn2'
_chemical_formula_weight         2053.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      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                   11.048(2)
_cell_length_b                   14.012(3)
_cell_length_c                   19.725(4)
_cell_angle_alpha                80.978(7)
_cell_angle_beta                 87.207(6)
_cell_angle_gamma                69.507(6)
_cell_volume                     2824.8(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.70
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.9018.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.719
_diffrn_reflns_theta_min         1.045
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15471
_reflns_number_total             17360
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         17360
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.058
_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)+(0.0543P)²+1.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1061
_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. Restrained distances
 C51-C52
 1.54 with sigma of 0.01
 C54-C53
 1.54 with sigma of 0.01
 C52-C51 \\sim C50-C51 \\sim C49-C50 \\sim C49-C48 \\sim C47-C48
 with sigma of 0.01
 O3-C54 \\sim O3-C55
 with sigma of 0.01
 C54-C53 \\sim C56-C55
 with sigma of 0.01
 C56-O3 \\sim O3-C53
 with sigma of 0.01
 C52-C50 \\sim C51-C49 \\sim C50-C48 \\sim C49-C47
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C47 \\sim C48 \\sim C49 \\sim
C50 \\sim C51 \\sim C52: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O3, C53, C54, C55, C56, C47, C48, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O3(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5) H54A(0.5)
 H54B(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5) H48A(0.5) H48B(0.5) C49(0.5)
 H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C54(H54A,H54B), C55(H55A,H55B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
6.c Me refined with riding coordinates:
 C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C47(H47A,H47B,H47C), C52(H52A,H52B,
 H52C)
6.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C32(H32), C30(H30), C31(H31), C34(H34), C37(H37), C39(H39),
 C38(H38), C6(H6), C8(H8), C33(H33), C40(H40), C25(H25), C26(H26), C27(H27),
 C28(H28), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.28050(2) 0.49239(2) 0.18025(2) 0.01122(4) Uani 1 1 d . . . . .
P1 P 0.26097(3) 0.42209(3) 0.46759(2) 0.01648(7) Uani 1 1 d . . . . .
Si1 Si 0.09444(3) 0.67605(2) 0.08287(2) 0.01119(6) Uani 1 1 d . . . . .
O1 O 0.33673(9) 0.35735(7) 0.15679(5) 0.01480(17) Uani 1 1 d . . . . .
O2 O 0.12312(8) 0.59592(7) 0.15286(5) 0.01349(16) Uani 1 1 d . . . . .
N1 N 0.44736(10) 0.52563(8) 0.15387(5) 0.01202(18) Uani 1 1 d . . . . .
H1 H 0.4285(16) 0.5853(13) 0.1275(9) 0.011(4) Uiso 1 1 d . . . . .
N2 N 0.31768(10) 0.51294(8) 0.27973(5) 0.01314(18) Uani 1 1 d . . . . .
H2 H 0.3673(18) 0.4545(15) 0.3003(10) 0.018(4) Uiso 1 1 d . . . . .
C35 C 0.42564(13) 0.35845(11) 0.43792(7) 0.0180(2) Uani 1 1 d . . . . .
C29 C 0.24945(14) 0.32822(11) 0.54096(7) 0.0183(2) Uani 1 1 d . . . . .
C36 C 0.45663(13) 0.30048(11) 0.38394(7) 0.0194(2) Uani 1 1 d . . . . .
H36 H 0.390403 0.286728 0.362667 0.023 Uiso 1 1 calc R U . . .
C1 C 0.31655(13) 0.15572(11) 0.13666(8) 0.0204(3) Uani 1 1 d . . . . .
H1A H 0.282978 0.228954 0.117347 0.031 Uiso 1 1 calc R U . . .
H1B H 0.244895 0.129416 0.144267 0.031 Uiso 1 1 calc R U . . .
H1C H 0.378084 0.117317 0.104590 0.031 Uiso 1 1 calc R U . . .
C32 C 0.23423(18) 0.19685(13) 0.66038(8) 0.0294(3) Uani 1 1 d . . . . .
H32 H 0.230643 0.152314 0.701439 0.035 Uiso 1 1 calc R U . . .
C30 C 0.32855(16) 0.22487(12) 0.54950(8) 0.0246(3) Uani 1 1 d . . . . .
H30 H 0.387771 0.198826 0.514613 0.030 Uiso 1 1 calc R U . . .
C31 C 0.32055(19) 0.15962(13) 0.60953(8) 0.0308(3) Uani 1 1 d . . . . .
H31 H 0.374787 0.089229 0.615431 0.037 Uiso 1 1 calc R U . . .
C34 C 0.16141(14) 0.36466(12) 0.59249(7) 0.0214(3) Uani 1 1 d . . . . .
H34 H 0.106884 0.434969 0.587020 0.026 Uiso 1 1 calc R U . . .
C37 C 0.58342(15) 0.26250(13) 0.36084(8) 0.0278(3) Uani 1 1 d . . . . .
H37 H 0.603223 0.224120 0.323603 0.033 Uiso 1 1 calc R U . . .
C39 C 0.65219(17) 0.33566(16) 0.44779(10) 0.0354(4) Uani 1 1 d . . . . .
H39 H 0.719378 0.346630 0.470167 0.043 Uiso 1 1 calc R U . . .
C38 C 0.68045(17) 0.28122(17) 0.39269(10) 0.0379(4) Uani 1 1 d . . . . .
H38 H 0.766723 0.256582 0.376618 0.045 Uiso 1 1 calc R U . . .
C2 C 0.28695(13) 0.19359(11) 0.25873(8) 0.0205(3) Uani 1 1 d . . . . .
H2A H 0.329490 0.178273 0.303596 0.031 Uiso 1 1 calc R U . . .
H2B H 0.215626 0.166798 0.262111 0.031 Uiso 1 1 calc R U . . .
H2C H 0.253138 0.268327 0.244268 0.031 Uiso 1 1 calc R U . . .
C3 C 0.43853(13) 0.02685(10) 0.23303(8) 0.0197(3) Uani 1 1 d . . . . .
H3A H 0.499202 -0.009477 0.199817 0.030 Uiso 1 1 calc R U . . .
H3B H 0.367037 0.000297 0.240030 0.030 Uiso 1 1 calc R U . . .
H3C H 0.483351 0.015870 0.276780 0.030 Uiso 1 1 calc R U . . .
C4 C 0.38540(12) 0.14227(9) 0.20560(7) 0.0145(2) Uani 1 1 d . . . . .
C5 C 0.49195(11) 0.18995(9) 0.19386(6) 0.0127(2) Uani 1 1 d . . . . .
C6 C 0.62270(12) 0.12973(9) 0.20443(7) 0.0143(2) Uani 1 1 d . . . . .
H6 H 0.643914 0.058437 0.221244 0.017 Uiso 1 1 calc R U . . .
C7 C 0.72386(12) 0.16826(9) 0.19170(7) 0.0148(2) Uani 1 1 d . . . . .
C8 C 0.68986(12) 0.27278(9) 0.16585(7) 0.0141(2) Uani 1 1 d . . . . .
H8 H 0.756027 0.301635 0.156408 0.017 Uiso 1 1 calc R U . . .
C9 C 0.56151(12) 0.33606(9) 0.15349(6) 0.0128(2) Uani 1 1 d . . . . .
C10 C 0.45958(11) 0.29665(9) 0.16883(6) 0.0125(2) Uani 1 1 d . . . . .
C11 C 0.88568(14) -0.01000(11) 0.23192(9) 0.0266(3) Uani 1 1 d . . . . .
H11A H 0.842375 -0.011431 0.276433 0.040 Uiso 1 1 calc R U . . .
H11B H 0.978145 -0.049599 0.238137 0.040 Uiso 1 1 calc R U . . .
H11C H 0.848363 -0.040431 0.200731 0.040 Uiso 1 1 calc R U . . .
C12 C 0.93529(14) 0.10086(12) 0.13151(10) 0.0285(3) Uani 1 1 d . . . . .
H12A H 0.895982 0.071190 0.100762 0.043 Uiso 1 1 calc R U . . .
H12B H 1.027206 0.059443 0.137804 0.043 Uiso 1 1 calc R U . . .
H12C H 0.926032 0.171619 0.111400 0.043 Uiso 1 1 calc R U . . .
C13 C 0.93148(15) 0.14548(13) 0.24975(11) 0.0332(4) Uani 1 1 d . . . . .
H13A H 0.922586 0.216451 0.230400 0.050 Uiso 1 1 calc R U . . .
H13B H 1.023340 0.103400 0.255028 0.050 Uiso 1 1 calc R U . . .
H13C H 0.889605 0.144790 0.294692 0.050 Uiso 1 1 calc R U . . .
C14 C 0.86723(12) 0.10138(10) 0.20147(8) 0.0193(2) Uani 1 1 d . . . . .
C15 C 0.53396(12) 0.44374(9) 0.11577(6) 0.0141(2) Uani 1 1 d . . . . .
H15A H 0.616789 0.455737 0.106668 0.017 Uiso 1 1 calc R U . . .
H15B H 0.493546 0.449468 0.070907 0.017 Uiso 1 1 calc R U . . .
C33 C 0.15314(16) 0.29862(13) 0.65172(8) 0.0262(3) Uani 1 1 d . . . . .
H33 H 0.091906 0.323465 0.686080 0.031 Uiso 1 1 calc R U . . .
C40 C 0.52600(15) 0.37406(13) 0.47024(8) 0.0258(3) Uani 1 1 d . . . . .
H40 H 0.507221 0.411420 0.507984 0.031 Uiso 1 1 calc R U . . .
C16 C 0.50455(12) 0.53605(9) 0.21754(6) 0.0129(2) Uani 1 1 d . . . . .
H16 H 0.557820 0.465489 0.239937 0.015 Uiso 1 1 calc R U . . .
C17 C 0.39507(12) 0.58228(10) 0.26677(6) 0.0141(2) Uani 1 1 d . . . . .
H17 H 0.338122 0.650961 0.243368 0.017 Uiso 1 1 calc R U . . .
C18 C 0.45027(15) 0.59829(13) 0.33208(7) 0.0227(3) Uani 1 1 d . . . . .
H18A H 0.378445 0.631678 0.362092 0.027 Uiso 1 1 calc R U . . .
H18B H 0.502720 0.530587 0.357410 0.027 Uiso 1 1 calc R U . . .
C19 C 0.53425(15) 0.66538(13) 0.31493(8) 0.0256(3) Uani 1 1 d . . . . .
H19A H 0.480754 0.734480 0.291946 0.031 Uiso 1 1 calc R U . . .
H19B H 0.569648 0.673891 0.357836 0.031 Uiso 1 1 calc R U . . .
C20 C 0.64496(14) 0.61630(13) 0.26807(8) 0.0243(3) Uani 1 1 d . . . . .
H20A H 0.702036 0.549388 0.292311 0.029 Uiso 1 1 calc R U . . .
H20B H 0.696803 0.661601 0.256338 0.029 Uiso 1 1 calc R U . . .
C21 C 0.59268(13) 0.59957(11) 0.20250(7) 0.0185(2) Uani 1 1 d . . . . .
H21A H 0.543913 0.667277 0.175849 0.022 Uiso 1 1 calc R U . . .
H21B H 0.665937 0.563818 0.174089 0.022 Uiso 1 1 calc R U . . .
C22 C 0.19760(12) 0.55327(10) 0.32022(6) 0.0158(2) Uani 1 1 d . . . . .
H22A H 0.136095 0.615190 0.292955 0.019 Uiso 1 1 calc R U . . .
H22B H 0.219100 0.573588 0.362667 0.019 Uiso 1 1 calc R U . . .
C23 C 0.13540(12) 0.47257(10) 0.33867(6) 0.0148(2) Uani 1 1 d . . . . .
C24 C 0.16038(12) 0.40562(10) 0.40169(7) 0.0160(2) Uani 1 1 d . . . . .
C25 C 0.09999(14) 0.33185(11) 0.41465(7) 0.0205(3) Uani 1 1 d . . . . .
H25 H 0.116194 0.286102 0.456849 0.025 Uiso 1 1 calc R U . . .
C26 C 0.01659(14) 0.32456(12) 0.36664(8) 0.0224(3) Uani 1 1 d . . . . .
H26 H -0.023548 0.274070 0.376290 0.027 Uiso 1 1 calc R U . . .
C27 C -0.00817(13) 0.39073(12) 0.30474(7) 0.0201(3) Uani 1 1 d . . . . .
H27 H -0.065272 0.385838 0.272046 0.024 Uiso 1 1 calc R U . . .
C28 C 0.05116(12) 0.46421(11) 0.29092(7) 0.0171(2) Uani 1 1 d . . . . .
H28 H 0.034378 0.509406 0.248491 0.021 Uiso 1 1 calc R U . . .
C57 C 0.09382(11) 0.61310(9) 0.00539(6) 0.0119(2) Uani 1 1 d . . . . .
C58 C 0.17699(12) 0.51189(9) 0.00235(6) 0.0141(2) Uani 1 1 d . . . . .
H58 H 0.234064 0.475573 0.039708 0.017 Uiso 1 1 calc R U . . .
C59 C 0.17766(12) 0.46355(10) -0.05426(7) 0.0155(2) Uani 1 1 d . . . . .
H59 H 0.234791 0.394953 -0.055256 0.019 Uiso 1 1 calc R U . . .
C60 C 0.09460(13) 0.51575(10) -0.10939(7) 0.0162(2) Uani 1 1 d . . . . .
H60 H 0.095596 0.483085 -0.148243 0.019 Uiso 1 1 calc R U . . .
C61 C 0.01038(12) 0.61553(10) -0.10753(7) 0.0164(2) Uani 1 1 d . . . . .
H61 H -0.046813 0.651234 -0.144940 0.020 Uiso 1 1 calc R U . . .
C62 C 0.00998(12) 0.66320(9) -0.05058(6) 0.0143(2) Uani 1 1 d . . . . .
H62 H -0.048520 0.731355 -0.049589 0.017 Uiso 1 1 calc R U . . .
C63 C 0.22201(12) 0.73845(9) 0.06830(6) 0.0137(2) Uani 1 1 d . . . . .
C64 C 0.31330(13) 0.71804(10) 0.01558(7) 0.0165(2) Uani 1 1 d . . . . .
H64 H 0.306270 0.676347 -0.016577 0.020 Uiso 1 1 calc R U . . .
C65 C 0.41404(14) 0.75712(11) 0.00896(8) 0.0211(3) Uani 1 1 d . . . . .
H65 H 0.474637 0.741882 -0.027162 0.025 Uiso 1 1 calc R U . . .
C66 C 0.42519(15) 0.81841(11) 0.05547(8) 0.0232(3) Uani 1 1 d . . . . .
H66 H 0.494067 0.844709 0.051629 0.028 Uiso 1 1 calc R U . . .
C67 C 0.33497(15) 0.84122(11) 0.10783(8) 0.0237(3) Uani 1 1 d . . . . .
H67 H 0.342026 0.883765 0.139383 0.028 Uiso 1 1 calc R U . . .
C68 C 0.23470(14) 0.80210(10) 0.11417(7) 0.0194(2) Uani 1 1 d . . . . .
H68 H 0.173738 0.818553 0.150005 0.023 Uiso 1 1 calc R U . . .
C41 C -0.06587(12) 0.78084(9) 0.08784(7) 0.0146(2) Uani 1 1 d . . . . .
C42 C -0.16202(13) 0.76595(10) 0.13277(7) 0.0175(2) Uani 1 1 d . . . . .
H42 H -0.143571 0.703277 0.163643 0.021 Uiso 1 1 calc R U . . .
C43 C -0.28446(13) 0.84153(11) 0.13301(8) 0.0224(3) Uani 1 1 d . . . . .
H43 H -0.348616 0.830195 0.163778 0.027 Uiso 1 1 calc R U . . .
C44 C -0.31202(14) 0.93328(11) 0.08809(9) 0.0251(3) Uani 1 1 d . . . . .
H44 H -0.395439 0.984676 0.087781 0.030 Uiso 1 1 calc R U . . .
C45 C -0.21778(15) 0.94998(11) 0.04365(8) 0.0261(3) Uani 1 1 d . . . . .
H45 H -0.236542 1.012919 0.013037 0.031 Uiso 1 1 calc R U . . .
C46 C -0.09570(14) 0.87448(10) 0.04391(7) 0.0212(3) Uani 1 1 d . . . . .
H46 H -0.031499 0.886898 0.013642 0.025 Uiso 1 1 calc R U . . .
O3 O 0.1895(6) 0.9312(6) 0.4343(3) 0.123(2) Uani 0.5 1 d D U P A -2
C53 C 0.3381(10) 0.9971(10) 0.4695(8) 0.144(5) Uani 0.5 1 d D U P A -2
H53A H 0.426501 0.997686 0.463656 0.215 Uiso 0.5 1 calc R U P A -2
H53B H 0.276569 1.067295 0.457467 0.215 Uiso 0.5 1 calc R U P A -2
H53C H 0.325507 0.971067 0.517431 0.215 Uiso 0.5 1 calc R U P A -2
C54 C 0.3167(8) 0.9293(8) 0.4241(5) 0.114(3) Uani 0.5 1 d D U P A -2
H54A H 0.329326 0.954788 0.375452 0.137 Uiso 0.5 1 calc R U P A -2
H54B H 0.378476 0.858142 0.435675 0.137 Uiso 0.5 1 calc R U P A -2
C55 C 0.1855(13) 0.8726(11) 0.3825(7) 0.151(5) Uani 0.5 1 d D U P A -2
H55A H 0.259573 0.806833 0.386597 0.182 Uiso 0.5 1 calc R U P A -2
H55B H 0.184537 0.911700 0.336079 0.182 Uiso 0.5 1 calc R U P A -2
C56 C 0.0577(12) 0.8542(13) 0.3982(10) 0.210(8) Uani 0.5 1 d D U P A -2
H56A H 0.043680 0.813619 0.365190 0.314 Uiso 0.5 1 calc R U P A -2
H56B H 0.061015 0.816680 0.444808 0.314 Uiso 0.5 1 calc R U P A -2
H56C H -0.013348 0.920606 0.394744 0.314 Uiso 0.5 1 calc R U P A -2
C47 C 0.1468(10) 0.8197(6) 0.3872(6) 0.102(3) Uani 0.5 1 d D U P B -1
H47A H 0.208449 0.750640 0.383562 0.154 Uiso 0.5 1 calc R U P B -1
H47B H 0.106779 0.852347 0.342239 0.154 Uiso 0.5 1 calc R U P B -1
H47C H 0.192311 0.861406 0.402468 0.154 Uiso 0.5 1 calc R U P B -1
C48 C 0.0500(9) 0.8120(8) 0.4353(6) 0.126(4) Uani 0.5 1 d D U P B -1
H48A H 0.003296 0.769956 0.420478 0.151 Uiso 0.5 1 calc R U P B -1
H48B H 0.089204 0.779056 0.480972 0.151 Uiso 0.5 1 calc R U P B -1
C49 C -0.0361(11) 0.9135(8) 0.4385(6) 0.180(5) Uani 0.5 1 d D U P B -1
H49A H 0.012926 0.959069 0.443737 0.216 Uiso 0.5 1 calc R U P B -1
H49B H -0.088380 0.941111 0.395885 0.216 Uiso 0.5 1 calc R U P B -1
C50 C -0.1158(9) 0.9092(7) 0.4948(4) 0.141(3) Uani 0.5 1 d D U P B -1
H50A H -0.152502 0.854615 0.492543 0.169 Uiso 0.5 1 calc R U P B -1
H50B H -0.063158 0.889790 0.537274 0.169 Uiso 0.5 1 calc R U P B -1
C51 C -0.2159(13) 1.0013(8) 0.4983(6) 0.186(5) Uani 0.5 1 d D U P B -1
H51A H -0.277700 1.017608 0.459810 0.223 Uiso 0.5 1 calc R U P B -1
H51B H -0.182585 1.058615 0.496793 0.223 Uiso 0.5 1 calc R U P B -1
C52 C -0.2772(17) 0.9842(9) 0.5638(6) 0.201(8) Uani 0.5 1 d D U P B -1
H52A H -0.349975 1.046620 0.570201 0.301 Uiso 0.5 1 calc R U P B -1
H52B H -0.308694 0.926791 0.564278 0.301 Uiso 0.5 1 calc R U P B -1
H52C H -0.214211 0.967525 0.601015 0.301 Uiso 0.5 1 calc R U P B -1


_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 O1 1.8983(10) . ?
Zn1 O2 1.8705(9) . ?
Zn1 N1 2.0779(11) . ?
Zn1 N2 2.1073(11) . ?
P1 C35 1.8361(15) . ?
P1 C29 1.8284(14) . ?
P1 C24 1.8419(13) . ?
Si1 O2 1.6046(10) . ?
Si1 C57 1.8820(13) . ?
Si1 C63 1.8915(13) . ?
Si1 C41 1.8734(13) . ?
O1 C10 1.3348(14) . ?
N1 H1 0.875(17) . ?
N1 C15 1.4927(16) . ?
N1 C16 1.4823(16) . ?
N2 H2 0.859(19) . ?
N2 C17 1.4909(16) . ?
N2 C22 1.4935(17) . ?
C35 C36 1.3971(19) . ?
C35 C40 1.4021(18) . ?
C29 C30 1.393(2) . ?
C29 C34 1.399(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.5439(19) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(3) . ?
C32 C33 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(2) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.393(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(3) . ?
C39 C40 1.385(2) . ?
C38 H38 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.5414(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.5311(18) . ?
C4 C5 1.5367(17) . ?
C5 C6 1.4010(17) . ?
C5 C10 1.4206(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3987(17) . ?
C7 C8 1.3948(17) . ?
C7 C14 1.5355(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3935(17) . ?
C9 C10 1.4193(17) . ?
C9 C15 1.5071(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C14 1.5275(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C14 1.539(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.533(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C33 H33 0.9500 . ?
C40 H40 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.5361(18) . ?
C16 C21 1.5244(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.5313(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5080(18) . ?
C23 C24 1.4098(18) . ?
C23 C28 1.4012(17) . ?
C24 C25 1.4009(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3920(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3896(19) . ?
C28 H28 0.9500 . ?
C57 C58 1.4028(17) . ?
C57 C62 1.4038(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.3924(17) . ?
C59 H59 0.9500 . ?
C59 C60 1.3920(18) . ?
C60 H60 0.9500 . ?
C60 C61 1.3870(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.3932(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.4034(18) . ?
C63 C68 1.4095(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.3948(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(2) . ?
C68 H68 0.9500 . ?
C41 C42 1.4010(19) . ?
C41 C46 1.3962(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3962(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.3921(19) . ?
C46 H46 0.9500 . ?
O3 C54 1.402(8) . ?
O3 C55 1.419(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.486(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.530(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.417(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.416(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.390(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.384(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.455(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O1 Zn1 N1 98.04(4) . . ?
O1 Zn1 N2 119.34(4) . . ?
O2 Zn1 O1 124.87(4) . . ?
O2 Zn1 N1 116.89(4) . . ?
O2 Zn1 N2 105.88(4) . . ?
N1 Zn1 N2 84.64(4) . . ?
C35 P1 C24 102.57(6) . . ?
C29 P1 C35 101.22(6) . . ?
C29 P1 C24 103.20(6) . . ?
O2 Si1 C57 112.65(5) . . ?
O2 Si1 C63 110.41(5) . . ?
O2 Si1 C41 110.09(5) . . ?
C57 Si1 C63 107.22(6) . . ?
C41 Si1 C57 108.58(6) . . ?
C41 Si1 C63 107.73(6) . . ?
C10 O1 Zn1 118.95(8) . . ?
Si1 O2 Zn1 126.79(6) . . ?
Zn1 N1 H1 110.4(11) . . ?
C15 N1 Zn1 108.47(7) . . ?
C15 N1 H1 109.0(11) . . ?
C16 N1 Zn1 108.03(7) . . ?
C16 N1 H1 106.4(11) . . ?
C16 N1 C15 114.56(10) . . ?
Zn1 N2 H2 107.6(13) . . ?
C17 N2 Zn1 103.24(7) . . ?
C17 N2 H2 107.5(12) . . ?
C17 N2 C22 114.48(10) . . ?
C22 N2 Zn1 113.03(8) . . ?
C22 N2 H2 110.5(13) . . ?
C36 C35 P1 124.84(10) . . ?
C36 C35 C40 118.36(13) . . ?
C40 C35 P1 116.73(11) . . ?
C30 C29 P1 123.25(11) . . ?
C30 C29 C34 119.19(13) . . ?
C34 C29 P1 117.45(11) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.93(13) . . ?
C37 C36 H36 119.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.24(14) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.81(15) . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.42(16) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.48(15) . . ?
C33 C34 H34 119.8 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.48(16) . . ?
C38 C37 H37 120.3 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.01(15) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.37(16) . . ?
C39 C38 H38 119.8 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C2 C4 C1 110.02(11) . . ?
C3 C4 C1 107.62(11) . . ?
C3 C4 C2 106.60(11) . . ?
C3 C4 C5 112.60(10) . . ?
C5 C4 C1 109.02(11) . . ?
C5 C4 C2 110.89(10) . . ?
C6 C5 C4 121.55(11) . . ?
C6 C5 C10 118.30(11) . . ?
C10 C5 C4 120.09(10) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 C5 123.93(11) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C14 123.74(11) . . ?
C8 C7 C6 116.71(11) . . ?
C8 C7 C14 119.48(11) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.82(11) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 120.83(11) . . ?
C8 C9 C15 118.47(11) . . ?
C10 C9 C15 120.30(11) . . ?
O1 C10 C5 120.86(11) . . ?
O1 C10 C9 120.72(11) . . ?
C9 C10 C5 118.34(11) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C7 C14 C12 109.38(12) . . ?
C11 C14 C7 112.08(11) . . ?
C11 C14 C12 108.10(12) . . ?
C11 C14 C13 108.32(13) . . ?
C13 C14 C7 109.81(12) . . ?
C13 C14 C12 109.09(13) . . ?
N1 C15 C9 113.67(10) . . ?
N1 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C9 C15 H15A 108.8 . . ?
C9 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C32 C33 C34 119.82(15) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.79(15) . . ?
C39 C40 H40 119.6 . . ?
N1 C16 H16 108.0 . . ?
N1 C16 C17 108.89(10) . . ?
N1 C16 C21 111.77(10) . . ?
C17 C16 H16 108.0 . . ?
C21 C16 H16 108.0 . . ?
C21 C16 C17 111.97(10) . . ?
N2 C17 C16 107.61(10) . . ?
N2 C17 H17 108.3 . . ?
N2 C17 C18 113.71(10) . . ?
C16 C17 H17 108.3 . . ?
C18 C17 C16 110.40(11) . . ?
C18 C17 H17 108.3 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.03(12) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.56(13) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.43(12) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C16 C21 C20 111.98(11) . . ?
C16 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 C23 110.62(10) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C24 C23 C22 122.09(11) . . ?
C28 C23 C22 118.27(11) . . ?
C28 C23 C24 119.63(12) . . ?
C23 C24 P1 120.09(9) . . ?
C25 C24 P1 121.12(10) . . ?
C25 C24 C23 118.64(12) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.99(13) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.27(13) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.53(12) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.93(12) . . ?
C27 C28 H28 119.5 . . ?
C58 C57 Si1 120.39(9) . . ?
C58 C57 C62 117.28(11) . . ?
C62 C57 Si1 122.31(9) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.39(11) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.98(12) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 119.90(12) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.75(12) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 119.2 . . ?
C61 C62 C57 121.68(12) . . ?
C61 C62 H62 119.2 . . ?
C64 C63 Si1 122.41(9) . . ?
C64 C63 C68 117.13(12) . . ?
C68 C63 Si1 120.29(10) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.00(12) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.58(14) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.75(13) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.41(13) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 119.5 . . ?
C67 C68 C63 121.10(13) . . ?
C67 C68 H68 119.5 . . ?
C42 C41 Si1 121.32(10) . . ?
C46 C41 Si1 120.72(10) . . ?
C46 C41 C42 117.86(12) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.20(13) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.69(14) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.02(13) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.98(14) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.23(14) . . ?
C45 C46 H46 119.4 . . ?
C54 O3 C55 98.0(8) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O3 C54 C53 107.2(7) . . ?
O3 C54 H54A 110.3 . . ?
O3 C54 H54B 110.3 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
O3 C55 H55A 111.4 . . ?
O3 C55 H55B 111.4 . . ?
O3 C55 C56 101.6(8) . . ?
H55A C55 H55B 109.3 . . ?
C56 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C47 C48 H48A 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 C47 107.1(8) . . ?
C49 C48 H48A 110.3 . . ?
C49 C48 H48B 110.3 . . ?
C48 C49 H49A 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C50 C49 C48 107.6(9) . . ?
C50 C49 H49A 110.2 . . ?
C50 C49 H49B 110.2 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.3(8) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C50 C51 C52 104.4(7) . . ?
H51A C51 H51B 108.9 . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C10 C5 140.35(10) . . . . ?
Zn1 O1 C10 C9 -42.99(15) . . . . ?
Zn1 N1 C15 C9 -53.59(11) . . . . ?
Zn1 N1 C16 C17 -33.45(11) . . . . ?
Zn1 N1 C16 C21 -157.68(9) . . . . ?
Zn1 N2 C17 C16 -49.82(10) . . . . ?
Zn1 N2 C17 C18 -172.43(9) . . . . ?
Zn1 N2 C22 C23 69.62(11) . . . . ?
P1 C35 C36 C37 174.22(12) . . . . ?
P1 C35 C40 C39 -175.06(14) . . . . ?
P1 C29 C30 C31 175.11(12) . . . . ?
P1 C29 C34 C33 -176.14(11) . . . . ?
P1 C24 C25 C26 175.31(12) . . . . ?
Si1 C57 C58 C59 179.61(10) . . . . ?
Si1 C57 C62 C61 -179.83(10) . . . . ?
Si1 C63 C64 C65 -174.16(10) . . . . ?
Si1 C63 C68 C67 174.24(10) . . . . ?
Si1 C41 C42 C43 -175.50(11) . . . . ?
Si1 C41 C46 C45 175.22(12) . . . . ?
O1 Zn1 O2 Si1 -86.92(8) . . . . ?
O2 Zn1 O1 C10 168.05(8) . . . . ?
O2 Si1 C57 C58 -34.02(11) . . . . ?
O2 Si1 C57 C62 144.66(10) . . . . ?
O2 Si1 C63 C64 110.68(11) . . . . ?
O2 Si1 C63 C68 -64.40(11) . . . . ?
O2 Si1 C41 C42 -23.17(12) . . . . ?
O2 Si1 C41 C46 160.47(11) . . . . ?
N1 Zn1 O1 C10 37.12(10) . . . . ?
N1 Zn1 O2 Si1 36.08(8) . . . . ?
N1 C16 C17 N2 57.66(12) . . . . ?
N1 C16 C17 C18 -177.72(10) . . . . ?
N1 C16 C21 C20 176.36(11) . . . . ?
N2 Zn1 O1 C10 -51.23(10) . . . . ?
N2 Zn1 O2 Si1 128.10(7) . . . . ?
N2 C17 C18 C19 177.01(12) . . . . ?
N2 C22 C23 C24 93.98(14) . . . . ?
N2 C22 C23 C28 -85.47(14) . . . . ?
C35 P1 C29 C30 -20.94(13) . . . . ?
C35 P1 C29 C34 155.26(11) . . . . ?
C35 P1 C24 C23 -81.04(12) . . . . ?
C35 P1 C24 C25 103.50(12) . . . . ?
C35 C36 C37 C38 1.0(2) . . . . ?
C29 P1 C35 C36 98.03(13) . . . . ?
C29 P1 C35 C40 -85.14(12) . . . . ?
C29 P1 C24 C23 174.06(11) . . . . ?
C29 P1 C24 C25 -1.40(13) . . . . ?
C29 C30 C31 C32 0.3(2) . . . . ?
C29 C34 C33 C32 1.3(2) . . . . ?
C36 C35 C40 C39 2.0(2) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C1 C4 C5 C6 -116.21(13) . . . . ?
C1 C4 C5 C10 60.97(15) . . . . ?
C30 C29 C34 C33 0.2(2) . . . . ?
C31 C32 C33 C34 -2.1(2) . . . . ?
C34 C29 C30 C31 -1.0(2) . . . . ?
C38 C39 C40 C35 0.1(3) . . . . ?
C2 C4 C5 C6 122.51(13) . . . . ?
C2 C4 C5 C10 -60.31(15) . . . . ?
C3 C4 C5 C6 3.16(17) . . . . ?
C3 C4 C5 C10 -179.67(12) . . . . ?
C4 C5 C6 C7 177.12(12) . . . . ?
C4 C5 C10 O1 1.67(18) . . . . ?
C4 C5 C10 C9 -175.07(11) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C5 C6 C7 C14 -178.25(13) . . . . ?
C6 C5 C10 O1 178.94(11) . . . . ?
C6 C5 C10 C9 2.20(18) . . . . ?
C6 C7 C8 C9 0.24(19) . . . . ?
C6 C7 C14 C11 -4.5(2) . . . . ?
C6 C7 C14 C12 115.41(14) . . . . ?
C6 C7 C14 C13 -124.90(15) . . . . ?
C7 C8 C9 C10 1.89(19) . . . . ?
C7 C8 C9 C15 -170.91(12) . . . . ?
C8 C7 C14 C11 178.51(13) . . . . ?
C8 C7 C14 C12 -61.62(16) . . . . ?
C8 C7 C14 C13 58.06(18) . . . . ?
C8 C9 C10 O1 -179.84(11) . . . . ?
C8 C9 C10 C5 -3.10(18) . . . . ?
C8 C9 C15 N1 -124.40(12) . . . . ?
C10 C5 C6 C7 -0.1(2) . . . . ?
C10 C9 C15 N1 62.76(15) . . . . ?
C14 C7 C8 C9 177.48(12) . . . . ?
C15 N1 C16 C17 -154.45(10) . . . . ?
C15 N1 C16 C21 81.32(13) . . . . ?
C15 C9 C10 O1 -7.17(18) . . . . ?
C15 C9 C10 C5 169.57(11) . . . . ?
C33 C32 C31 C30 1.3(3) . . . . ?
C40 C35 C36 C37 -2.6(2) . . . . ?
C40 C39 C38 C37 -1.7(3) . . . . ?
C16 N1 C15 C9 67.16(13) . . . . ?
C16 C17 C18 C19 55.96(16) . . . . ?
C17 N2 C22 C23 -172.54(10) . . . . ?
C17 C16 C21 C20 53.88(15) . . . . ?
C17 C18 C19 C20 -58.50(17) . . . . ?
C18 C19 C20 C21 57.54(17) . . . . ?
C19 C20 C21 C16 -55.46(16) . . . . ?
C21 C16 C17 N2 -178.23(10) . . . . ?
C21 C16 C17 C18 -53.61(14) . . . . ?
C22 N2 C17 C16 -173.11(10) . . . . ?
C22 N2 C17 C18 64.29(14) . . . . ?
C22 C23 C24 P1 5.20(18) . . . . ?
C22 C23 C24 C25 -179.23(12) . . . . ?
C22 C23 C28 C27 179.43(12) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 P1 C35 C36 -8.39(13) . . . . ?
C24 P1 C35 C40 168.44(11) . . . . ?
C24 P1 C29 C30 84.99(13) . . . . ?
C24 P1 C29 C34 -98.81(11) . . . . ?
C24 C23 C28 C27 0.0(2) . . . . ?
C24 C25 C26 C27 0.0(2) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?
C26 C27 C28 C23 -0.2(2) . . . . ?
C28 C23 C24 P1 -175.35(10) . . . . ?
C28 C23 C24 C25 0.22(19) . . . . ?
C57 Si1 O2 Zn1 70.61(8) . . . . ?
C57 Si1 C63 C64 -12.37(12) . . . . ?
C57 Si1 C63 C68 172.54(10) . . . . ?
C57 Si1 C41 C42 100.57(11) . . . . ?
C57 Si1 C41 C46 -75.79(12) . . . . ?
C57 C58 C59 C60 -0.01(19) . . . . ?
C58 C57 C62 C61 -1.11(18) . . . . ?
C58 C59 C60 C61 -0.64(19) . . . . ?
C59 C60 C61 C62 0.39(19) . . . . ?
C60 C61 C62 C57 0.50(19) . . . . ?
C62 C57 C58 C59 0.86(18) . . . . ?
C63 Si1 O2 Zn1 -49.22(8) . . . . ?
C63 Si1 C57 C58 87.64(11) . . . . ?
C63 Si1 C57 C62 -93.67(11) . . . . ?
C63 Si1 C41 C42 -143.62(10) . . . . ?
C63 Si1 C41 C46 40.02(13) . . . . ?
C63 C64 C65 C66 -0.2(2) . . . . ?
C64 C63 C68 C67 -1.10(19) . . . . ?
C64 C65 C66 C67 -0.7(2) . . . . ?
C65 C66 C67 C68 0.7(2) . . . . ?
C66 C67 C68 C63 0.3(2) . . . . ?
C68 C63 C64 C65 1.08(19) . . . . ?
C41 Si1 O2 Zn1 -168.05(6) . . . . ?
C41 Si1 C57 C58 -156.22(10) . . . . ?
C41 Si1 C57 C62 22.47(12) . . . . ?
C41 Si1 C63 C64 -129.07(10) . . . . ?
C41 Si1 C63 C68 55.84(11) . . . . ?
C41 C42 C43 C44 -0.1(2) . . . . ?
C42 C41 C46 C45 -1.3(2) . . . . ?
C42 C43 C44 C45 -0.6(2) . . . . ?
C43 C44 C45 C46 0.3(2) . . . . ?
C44 C45 C46 C41 0.7(2) . . . . ?
C46 C41 C42 C43 1.0(2) . . . . ?
C54 O3 C55 C56 170.4(11) . . . . ?
C55 O3 C54 C53 174.2(11) . . . . ?
C47 C48 C49 C50 -168.3(10) . . . . ?
C48 C49 C50 C51 -171.7(11) . . . . ?
C49 C50 C51 C52 -173.5(12) . . . . ?

_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_pm295
_database_code_depnum_ccdc_archive 'CCDC 2156762'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H55 N2 O P Zn'
_chemical_formula_sum            'C42 H55 N2 O P Zn'
_chemical_formula_weight         700.22
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   8.0842(8)
_cell_length_b                   23.079(2)
_cell_length_c                   20.076(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.997(3)
_cell_angle_gamma                90
_cell_volume                     3740.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_correction_T_min  0.647810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 160304 reflections, Rint = 0.0621
 (74163 with I > 3sig(I), Rint = 0.0426)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            9288
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         1.345
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7623
_reflns_number_total             9288
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.031
_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)+(0.0282P)²+2.6287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C16(H16), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C42(H42A,H42B,H42C)
;
_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 0.50087(2) 0.38518(2) 0.65000(2) 0.01126(5) Uani 1 1 d . . . . .
P1 P 0.78242(5) 0.54680(2) 0.80913(2) 0.01317(9) Uani 1 1 d . . . . .
O1 O 0.65417(14) 0.37810(5) 0.57693(6) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.30925(17) 0.42290(5) 0.58772(7) 0.0114(3) Uani 1 1 d . . . . .
H1 H 0.211648 0.396224 0.584945 0.014 Uiso 1 1 calc R U . . .
N2 N 0.54457(16) 0.47318(5) 0.67994(7) 0.0103(3) Uani 1 1 d . . . . .
H2 H 0.528531 0.475946 0.728892 0.012 Uiso 1 1 calc R U . . .
C1 C 0.9567(2) 0.31732(8) 0.52281(9) 0.0211(4) Uani 1 1 d . . . . .
H1A H 0.979462 0.324691 0.476095 0.032 Uiso 1 1 calc R U . . .
H1B H 1.056131 0.301504 0.546217 0.032 Uiso 1 1 calc R U . . .
H1C H 0.925535 0.353668 0.544057 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8648(2) 0.21886(8) 0.48828(10) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.777366 0.189569 0.490067 0.035 Uiso 1 1 calc R U . . .
H2B H 0.968007 0.203426 0.509027 0.035 Uiso 1 1 calc R U . . .
H2C H 0.881630 0.228830 0.441672 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7901(2) 0.25530(8) 0.59890(9) 0.0206(4) Uani 1 1 d . . . . .
H3A H 0.759315 0.289276 0.624790 0.031 Uiso 1 1 calc R U . . .
H3B H 0.893846 0.239016 0.618177 0.031 Uiso 1 1 calc R U . . .
H3C H 0.702268 0.226109 0.600032 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8135(2) 0.27341(7) 0.52607(8) 0.0159(3) Uani 1 1 d . . . . .
C5 C 0.6527(2) 0.30061(7) 0.49539(8) 0.0130(3) Uani 1 1 d . . . . .
C6 C 0.5709(2) 0.27692(7) 0.43901(8) 0.0137(3) Uani 1 1 d . . . . .
H6 H 0.615268 0.242614 0.420811 0.016 Uiso 1 1 calc R U . . .
C7 C 0.4274(2) 0.30043(7) 0.40730(8) 0.0133(3) Uani 1 1 d . . . . .
C8 C 0.3635(2) 0.35015(7) 0.43531(8) 0.0128(3) Uani 1 1 d . . . . .
H8 H 0.266068 0.367221 0.415385 0.015 Uiso 1 1 calc R U . . .
C9 C 0.4394(2) 0.37552(6) 0.49206(8) 0.0121(3) Uani 1 1 d . . . . .
C10 C 0.5845(2) 0.35168(7) 0.52343(8) 0.0122(3) Uani 1 1 d . . . . .
C11 C 0.2975(2) 0.20879(7) 0.36361(9) 0.0227(4) Uani 1 1 d . . . . .
H11A H 0.395581 0.187329 0.380493 0.034 Uiso 1 1 calc R U . . .
H11B H 0.248553 0.189251 0.323977 0.034 Uiso 1 1 calc R U . . .
H11C H 0.216294 0.210307 0.398132 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1931(2) 0.30301(7) 0.31746(9) 0.0218(4) Uani 1 1 d . . . . .
H12A H 0.109427 0.303202 0.351080 0.033 Uiso 1 1 calc R U . . .
H12B H 0.148463 0.283325 0.277163 0.033 Uiso 1 1 calc R U . . .
H12C H 0.222274 0.342971 0.306498 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4725(3) 0.26818(8) 0.28979(9) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.503892 0.307588 0.277370 0.037 Uiso 1 1 calc R U . . .
H13B H 0.421444 0.248365 0.250734 0.037 Uiso 1 1 calc R U . . .
H13C H 0.571358 0.246839 0.306015 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3482(2) 0.27093(7) 0.34510(8) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.3718(2) 0.43086(7) 0.51979(8) 0.0136(3) Uani 1 1 d . . . . .
H15A H 0.460067 0.460618 0.521737 0.016 Uiso 1 1 calc R U . . .
H15B H 0.280376 0.445139 0.489372 0.016 Uiso 1 1 calc R U . . .
C16 C 0.26362(19) 0.47717(6) 0.62267(8) 0.0111(3) Uani 1 1 d . . . . .
H16 H 0.209557 0.465248 0.664198 0.013 Uiso 1 1 calc R U . . .
C17 C 0.41942(19) 0.51170(6) 0.64464(8) 0.0111(3) Uani 1 1 d . . . . .
H17 H 0.469249 0.527360 0.603789 0.013 Uiso 1 1 calc R U . . .
C18 C 0.3711(2) 0.56313(7) 0.68808(8) 0.0141(3) Uani 1 1 d . . . . .
H18A H 0.323552 0.548472 0.729291 0.017 Uiso 1 1 calc R U . . .
H18B H 0.471416 0.585916 0.701124 0.017 Uiso 1 1 calc R U . . .
C19 C 0.2449(2) 0.60228(7) 0.65083(9) 0.0161(3) Uani 1 1 d . . . . .
H19A H 0.296379 0.620220 0.612201 0.019 Uiso 1 1 calc R U . . .
H19B H 0.211315 0.633728 0.680826 0.019 Uiso 1 1 calc R U . . .
C20 C 0.0918(2) 0.56785(7) 0.62644(9) 0.0156(3) Uani 1 1 d . . . . .
H20A H 0.015381 0.593483 0.599954 0.019 Uiso 1 1 calc R U . . .
H20B H 0.033120 0.553607 0.665282 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1407(2) 0.51627(7) 0.58346(8) 0.0141(3) Uani 1 1 d . . . . .
H21A H 0.040547 0.493748 0.569546 0.017 Uiso 1 1 calc R U . . .
H21B H 0.191511 0.530588 0.542772 0.017 Uiso 1 1 calc R U . . .
C22 C 0.71635(19) 0.49262(7) 0.66803(8) 0.0122(3) Uani 1 1 d . . . . .
H22A H 0.724063 0.534999 0.675195 0.015 Uiso 1 1 calc R U . . .
H22B H 0.740037 0.484764 0.620992 0.015 Uiso 1 1 calc R U . . .
C23 C 0.84564(19) 0.46278(6) 0.71320(8) 0.0112(3) Uani 1 1 d . . . . .
C24 C 0.9000(2) 0.48624(6) 0.77527(8) 0.0119(3) Uani 1 1 d . . . . .
C25 C 1.0300(2) 0.45912(7) 0.81206(8) 0.0150(3) Uani 1 1 d . . . . .
H25 H 1.070785 0.475707 0.853007 0.018 Uiso 1 1 calc R U . . .
C26 C 1.1002(2) 0.40837(7) 0.78956(8) 0.0161(3) Uani 1 1 d . . . . .
H26 H 1.189107 0.390677 0.814807 0.019 Uiso 1 1 calc R U . . .
C27 C 1.0403(2) 0.38341(7) 0.73006(8) 0.0148(3) Uani 1 1 d . . . . .
H27 H 1.084615 0.347722 0.715557 0.018 Uiso 1 1 calc R U . . .
C28 C 0.9153(2) 0.41096(7) 0.69191(8) 0.0134(3) Uani 1 1 d . . . . .
H28 H 0.876507 0.394322 0.650716 0.016 Uiso 1 1 calc R U . . .
C29 C 0.6338(2) 0.50477(7) 0.85616(8) 0.0139(3) Uani 1 1 d . . . . .
C30 C 0.5064(2) 0.53515(7) 0.88580(9) 0.0192(4) Uani 1 1 d . . . . .
H30 H 0.500445 0.576092 0.881466 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3890(2) 0.50621(8) 0.92134(10) 0.0227(4) Uani 1 1 d . . . . .
H31 H 0.305592 0.527490 0.942286 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3933(2) 0.44627(8) 0.92635(9) 0.0198(4) Uani 1 1 d . . . . .
H32 H 0.312464 0.426416 0.950369 0.024 Uiso 1 1 calc R U . . .
C33 C 0.5160(2) 0.41549(7) 0.89614(9) 0.0180(3) Uani 1 1 d . . . . .
H33 H 0.518342 0.374417 0.899094 0.022 Uiso 1 1 calc R U . . .
C34 C 0.6356(2) 0.44429(7) 0.86158(9) 0.0172(3) Uani 1 1 d . . . . .
H34 H 0.719621 0.422699 0.841386 0.021 Uiso 1 1 calc R U . . .
C35 C 0.9258(2) 0.57551(7) 0.87482(8) 0.0152(3) Uani 1 1 d . . . . .
C36 C 1.0449(2) 0.61500(7) 0.85508(9) 0.0213(4) Uani 1 1 d . . . . .
H36 H 1.051244 0.624266 0.809182 0.026 Uiso 1 1 calc R U . . .
C37 C 1.1544(2) 0.64095(7) 0.90203(10) 0.0251(4) Uani 1 1 d . . . . .
H37 H 1.237046 0.666843 0.888004 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1424(2) 0.62888(8) 0.96905(10) 0.0251(4) Uani 1 1 d . . . . .
H38 H 1.214637 0.647424 1.001256 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0256(2) 0.58993(9) 0.98917(10) 0.0264(4) Uani 1 1 d . . . . .
H39 H 1.018091 0.581577 1.035250 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9185(2) 0.56272(8) 0.94224(9) 0.0208(4) Uani 1 1 d . . . . .
H40 H 0.840166 0.535295 0.956465 0.025 Uiso 1 1 calc R U . . .
C41 C 0.4612(2) 0.32359(7) 0.71575(9) 0.0170(3) Uani 1 1 d . . . . .
H41A H 0.569105 0.310774 0.736225 0.020 Uiso 1 1 calc R U . . .
H41B H 0.395997 0.340012 0.751636 0.020 Uiso 1 1 calc R U . . .
C42 C 0.3694(2) 0.27074(7) 0.68615(11) 0.0250(4) Uani 1 1 d . . . . .
H42A H 0.431181 0.254828 0.649618 0.038 Uiso 1 1 calc R U . . .
H42B H 0.258553 0.282367 0.669073 0.038 Uiso 1 1 calc R U . . .
H42C H 0.359738 0.241212 0.720806 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9760(12) . ?
Zn1 N1 2.1256(13) . ?
Zn1 N2 2.1422(13) . ?
Zn1 C41 1.9773(16) . ?
P1 C24 1.8403(16) . ?
P1 C29 1.8422(17) . ?
P1 C35 1.8335(17) . ?
O1 C10 1.3339(18) . ?
N1 H1 1.0000 . ?
N1 C15 1.490(2) . ?
N1 C16 1.4914(19) . ?
N2 H2 1.0000 . ?
N2 C17 1.4970(19) . ?
N2 C22 1.491(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.542(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.538(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.542(2) . ?
C4 C5 1.543(2) . ?
C5 C6 1.392(2) . ?
C5 C10 1.429(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(2) . ?
C7 C8 1.389(2) . ?
C7 C14 1.533(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 C10 1.414(2) . ?
C9 C15 1.507(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C14 1.542(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C14 1.535(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.537(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C17 1.536(2) . ?
C16 C21 1.530(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.535(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.534(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.513(2) . ?
C23 C24 1.408(2) . ?
C23 C28 1.398(2) . ?
C24 C25 1.400(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(2) . ?
C29 C34 1.400(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(2) . ?
C35 C40 1.390(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O1 Zn1 N1 93.63(5) . . ?
O1 Zn1 N2 100.72(5) . . ?
O1 Zn1 C41 124.48(6) . . ?
N1 Zn1 N2 83.18(5) . . ?
C41 Zn1 N1 123.26(6) . . ?
C41 Zn1 N2 121.62(6) . . ?
C24 P1 C29 98.78(7) . . ?
C35 P1 C24 102.75(7) . . ?
C35 P1 C29 103.08(8) . . ?
C10 O1 Zn1 112.39(10) . . ?
Zn1 N1 H1 109.2 . . ?
C15 N1 Zn1 108.50(10) . . ?
C15 N1 H1 109.2 . . ?
C15 N1 C16 115.53(12) . . ?
C16 N1 Zn1 104.94(9) . . ?
C16 N1 H1 109.2 . . ?
Zn1 N2 H2 108.0 . . ?
C17 N2 Zn1 109.43(9) . . ?
C17 N2 H2 108.0 . . ?
C22 N2 Zn1 112.44(9) . . ?
C22 N2 H2 108.0 . . ?
C22 N2 C17 110.95(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C5 109.54(13) . . ?
C2 C4 C1 107.15(14) . . ?
C2 C4 C3 107.19(14) . . ?
C2 C4 C5 112.30(14) . . ?
C3 C4 C1 110.36(14) . . ?
C3 C4 C5 110.23(14) . . ?
C6 C5 C4 121.26(14) . . ?
C6 C5 C10 117.89(15) . . ?
C10 C5 C4 120.84(14) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.27(15) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C14 119.89(14) . . ?
C8 C7 C6 116.86(14) . . ?
C8 C7 C14 123.24(15) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.37(15) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 121.33(14) . . ?
C8 C9 C15 120.33(14) . . ?
C10 C9 C15 118.29(14) . . ?
O1 C10 C5 122.61(14) . . ?
O1 C10 C9 119.10(14) . . ?
C9 C10 C5 118.28(14) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C7 C14 C11 108.76(13) . . ?
C7 C14 C12 112.27(14) . . ?
C7 C14 C13 110.22(14) . . ?
C12 C14 C11 108.28(14) . . ?
C12 C14 C13 108.14(15) . . ?
C13 C14 C11 109.11(14) . . ?
N1 C15 C9 112.36(12) . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C9 C15 H15A 109.1 . . ?
C9 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 H16 106.9 . . ?
N1 C16 C17 110.59(12) . . ?
N1 C16 C21 115.05(13) . . ?
C17 C16 H16 106.9 . . ?
C21 C16 H16 106.9 . . ?
C21 C16 C17 110.04(12) . . ?
N2 C17 C16 110.60(12) . . ?
N2 C17 H17 108.2 . . ?
N2 C17 C18 112.06(13) . . ?
C16 C17 H17 108.2 . . ?
C18 C17 C16 109.59(13) . . ?
C18 C17 H17 108.2 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.22(13) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 110.97(13) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 C21 110.82(13) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C16 C21 C20 110.36(13) . . ?
C16 C21 H21A 109.6 . . ?
C16 C21 H21B 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N2 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
N2 C22 C23 112.76(12) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 121.96(14) . . ?
C28 C23 C22 118.85(14) . . ?
C28 C23 C24 119.18(14) . . ?
C23 C24 P1 118.41(12) . . ?
C25 C24 P1 122.19(12) . . ?
C25 C24 C23 119.07(14) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.93(15) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.99(15) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.63(15) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.04(15) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 P1 117.83(12) . . ?
C34 C29 P1 124.09(13) . . ?
C34 C29 C30 118.01(16) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.95(16) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.12(16) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.69(17) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.45(16) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.75(16) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 P1 116.78(13) . . ?
C40 C35 P1 124.50(14) . . ?
C40 C35 C36 118.64(16) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.72(17) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.82(18) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.01(17) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.38(18) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.39(17) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
Zn1 C41 H41A 108.8 . . ?
Zn1 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 Zn1 113.93(12) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C10 C5 -123.07(14) . . . . ?
Zn1 O1 C10 C9 58.27(16) . . . . ?
Zn1 N1 C15 C9 53.82(14) . . . . ?
Zn1 N1 C16 C17 47.71(13) . . . . ?
Zn1 N1 C16 C21 173.13(11) . . . . ?
Zn1 N2 C17 C16 23.36(15) . . . . ?
Zn1 N2 C17 C18 145.97(11) . . . . ?
Zn1 N2 C22 C23 -68.49(14) . . . . ?
P1 C24 C25 C26 170.31(13) . . . . ?
P1 C29 C30 C31 179.28(14) . . . . ?
P1 C29 C34 C33 -177.86(13) . . . . ?
P1 C35 C36 C37 177.22(14) . . . . ?
P1 C35 C40 C39 -175.33(14) . . . . ?
N1 C16 C17 N2 -48.79(17) . . . . ?
N1 C16 C17 C18 -172.83(12) . . . . ?
N1 C16 C21 C20 175.17(13) . . . . ?
N2 C17 C18 C19 179.33(13) . . . . ?
N2 C22 C23 C24 -91.41(17) . . . . ?
N2 C22 C23 C28 89.87(18) . . . . ?
C1 C4 C5 C6 117.76(17) . . . . ?
C1 C4 C5 C10 -61.1(2) . . . . ?
C2 C4 C5 C6 -1.2(2) . . . . ?
C2 C4 C5 C10 179.98(15) . . . . ?
C3 C4 C5 C6 -120.62(17) . . . . ?
C3 C4 C5 C10 60.5(2) . . . . ?
C4 C5 C6 C7 -177.88(15) . . . . ?
C4 C5 C10 O1 -0.4(2) . . . . ?
C4 C5 C10 C9 178.28(14) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C14 179.59(15) . . . . ?
C6 C5 C10 O1 -179.27(14) . . . . ?
C6 C5 C10 C9 -0.6(2) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C6 C7 C14 C11 60.4(2) . . . . ?
C6 C7 C14 C12 -179.79(15) . . . . ?
C6 C7 C14 C13 -59.2(2) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C7 C8 C9 C15 177.42(15) . . . . ?
C8 C7 C14 C11 -119.12(18) . . . . ?
C8 C7 C14 C12 0.7(2) . . . . ?
C8 C7 C14 C13 121.31(17) . . . . ?
C8 C9 C10 O1 178.85(14) . . . . ?
C8 C9 C10 C5 0.1(2) . . . . ?
C8 C9 C15 N1 115.85(16) . . . . ?
C10 C5 C6 C7 1.0(2) . . . . ?
C10 C9 C15 N1 -66.66(19) . . . . ?
C14 C7 C8 C9 179.87(15) . . . . ?
C15 N1 C16 C17 -71.72(16) . . . . ?
C15 N1 C16 C21 53.70(18) . . . . ?
C15 C9 C10 O1 1.4(2) . . . . ?
C15 C9 C10 C5 -177.34(14) . . . . ?
C16 N1 C15 C9 171.28(13) . . . . ?
C16 C17 C18 C19 -57.50(17) . . . . ?
C17 N2 C22 C23 168.58(13) . . . . ?
C17 C16 C21 C20 -59.13(17) . . . . ?
C17 C18 C19 C20 55.92(18) . . . . ?
C18 C19 C20 C21 -55.40(18) . . . . ?
C19 C20 C21 C16 57.19(18) . . . . ?
C21 C16 C17 N2 -177.00(13) . . . . ?
C21 C16 C17 C18 58.97(17) . . . . ?
C22 N2 C17 C16 148.01(13) . . . . ?
C22 N2 C17 C18 -89.39(15) . . . . ?
C22 C23 C24 P1 12.0(2) . . . . ?
C22 C23 C24 C25 -174.53(14) . . . . ?
C22 C23 C28 C27 176.76(15) . . . . ?
C23 C24 C25 C26 -2.9(2) . . . . ?
C24 P1 C29 C30 -174.01(13) . . . . ?
C24 P1 C29 C34 2.93(16) . . . . ?
C24 P1 C35 C36 84.36(14) . . . . ?
C24 P1 C35 C40 -98.77(15) . . . . ?
C24 C23 C28 C27 -2.0(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C28 2.9(3) . . . . ?
C26 C27 C28 C23 -1.6(2) . . . . ?
C28 C23 C24 P1 -169.28(12) . . . . ?
C28 C23 C24 C25 4.2(2) . . . . ?
C29 P1 C24 C23 89.79(13) . . . . ?
C29 P1 C24 C25 -83.46(14) . . . . ?
C29 P1 C35 C36 -173.33(13) . . . . ?
C29 P1 C35 C40 3.54(16) . . . . ?
C29 C30 C31 C32 -2.0(3) . . . . ?
C30 C29 C34 C33 -0.9(2) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C29 -0.5(3) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
C35 P1 C24 C23 -164.56(13) . . . . ?
C35 P1 C24 C25 22.19(15) . . . . ?
C35 P1 C29 C30 80.61(14) . . . . ?
C35 P1 C29 C34 -102.45(15) . . . . ?
C35 C36 C37 C38 -1.9(3) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C36 C37 C38 C39 2.0(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C39 C40 C35 -1.4(3) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?

_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_mo_pm294_0m
_database_code_depnum_ccdc_archive 'CCDC 2156763'
loop_
_audit_author_name
_audit_author_address
'Kudzanai Nyamayaro'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H51 N2 O3 P Zn'
_chemical_formula_sum            'C41 H51 N2 O3 P Zn'
_chemical_formula_weight         716.17
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   9.8580(13)
_cell_length_b                   13.1069(17)
_cell_length_c                   15.788(2)
_cell_angle_alpha                72.988(3)
_cell_angle_beta                 75.997(3)
_cell_angle_gamma                83.549(3)
_cell_volume                     1890.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    90
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0507 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.9158.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.330
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11950
_reflns_number_total             14497
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         14497
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.020
_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)+(0.0453P)²+1.0191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3A-C41 \\sim O3B-C41
 with sigma of 0.02
3. Others
 Sof(H41A)=Sof(O3B)=1-FVAR(1)
 Sof(H41)=Sof(O3A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), C16(H16), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C41(H41A)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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 0.09019(2) 0.23128(2) 0.35042(2) 0.01146(4) Uani 1 1 d . . . . .
P1 P 0.23905(3) 0.64643(2) 0.33916(2) 0.01332(6) Uani 1 1 d . . . . .
O1 O 0.17810(9) 0.21785(7) 0.23319(6) 0.01307(15) Uani 1 1 d . . . . .
O2 O -0.11205(10) 0.24696(8) 0.39143(8) 0.0239(2) Uani 1 1 d . . . . .
N1 N 0.21487(10) 0.12555(8) 0.42547(7) 0.01214(17) Uani 1 1 d . . . . .
H1 H 0.154226 0.070350 0.472492 0.015 Uiso 1 1 calc R U . . .
N2 N 0.15606(10) 0.34529(8) 0.40211(7) 0.01167(17) Uani 1 1 d . . . . .
H2 H 0.248411 0.371004 0.362880 0.014 Uiso 1 1 calc R U . . .
C1 C 0.23464(14) 0.24818(11) 0.02933(9) 0.0181(2) Uani 1 1 d . . . . .
H1A H 0.166771 0.214573 0.084524 0.027 Uiso 1 1 calc R U . . .
H1B H 0.298235 0.193029 0.008571 0.027 Uiso 1 1 calc R U . . .
H1C H 0.184983 0.287178 -0.018165 0.027 Uiso 1 1 calc R U . . .
C2 C 0.22137(14) 0.41629(10) 0.07922(9) 0.0192(2) Uani 1 1 d . . . . .
H2A H 0.169939 0.452112 0.031894 0.029 Uiso 1 1 calc R U . . .
H2B H 0.276862 0.468172 0.088271 0.029 Uiso 1 1 calc R U . . .
H2C H 0.154958 0.385582 0.136106 0.029 Uiso 1 1 calc R U . . .
C3 C 0.42109(14) 0.37887(11) -0.03901(9) 0.0192(2) Uani 1 1 d . . . . .
H3A H 0.367845 0.418036 -0.084472 0.029 Uiso 1 1 calc R U . . .
H3B H 0.482267 0.323556 -0.061222 0.029 Uiso 1 1 calc R U . . .
H3C H 0.478025 0.428442 -0.028141 0.029 Uiso 1 1 calc R U . . .
C4 C 0.31955(13) 0.32654(9) 0.04992(8) 0.0137(2) Uani 1 1 d . . . . .
C5 C 0.39548(12) 0.26316(9) 0.12479(8) 0.01152(19) Uani 1 1 d . . . . .
C6 C 0.54093(12) 0.24963(9) 0.10660(8) 0.01273(19) Uani 1 1 d . . . . .
H6 H 0.591757 0.284963 0.047814 0.015 Uiso 1 1 calc R U . . .
C7 C 0.61717(12) 0.18707(9) 0.16966(8) 0.0131(2) Uani 1 1 d . . . . .
C8 C 0.53988(12) 0.13504(9) 0.25457(8) 0.01253(19) Uani 1 1 d . . . . .
H8 H 0.587896 0.091898 0.298911 0.015 Uiso 1 1 calc R U . . .
C9 C 0.39335(12) 0.14413(9) 0.27693(8) 0.01084(18) Uani 1 1 d . . . . .
C10 C 0.31846(12) 0.20991(9) 0.21309(8) 0.01086(18) Uani 1 1 d . . . . .
C11 C 0.83456(14) 0.29170(12) 0.11580(12) 0.0258(3) Uani 1 1 d . . . . .
H11A H 0.807602 0.320979 0.168257 0.039 Uiso 1 1 calc R U . . .
H11B H 0.795604 0.338446 0.065635 0.039 Uiso 1 1 calc R U . . .
H11C H 0.936826 0.287134 0.096854 0.039 Uiso 1 1 calc R U . . .
C12 C 0.82213(15) 0.13190(12) 0.06065(10) 0.0239(3) Uani 1 1 d . . . . .
H12A H 0.924499 0.128439 0.042196 0.036 Uiso 1 1 calc R U . . .
H12B H 0.783208 0.177305 0.009962 0.036 Uiso 1 1 calc R U . . .
H12C H 0.787357 0.059869 0.077833 0.036 Uiso 1 1 calc R U . . .
C13 C 0.84245(15) 0.10745(15) 0.21926(11) 0.0301(3) Uani 1 1 d . . . . .
H13A H 0.944696 0.107379 0.199786 0.045 Uiso 1 1 calc R U . . .
H13B H 0.811666 0.034448 0.234594 0.045 Uiso 1 1 calc R U . . .
H13C H 0.812645 0.134795 0.272715 0.045 Uiso 1 1 calc R U . . .
C14 C 0.77724(13) 0.17905(10) 0.14204(9) 0.0169(2) Uani 1 1 d . . . . .
C15 C 0.31670(12) 0.07110(9) 0.36443(8) 0.0128(2) Uani 1 1 d . . . . .
H15A H 0.265996 0.020030 0.349370 0.015 Uiso 1 1 calc R U . . .
H15B H 0.386647 0.029242 0.398059 0.015 Uiso 1 1 calc R U . . .
C16 C 0.27996(12) 0.18287(9) 0.47283(8) 0.01267(19) Uani 1 1 d . . . . .
H16 H 0.368702 0.212748 0.431081 0.015 Uiso 1 1 calc R U . . .
C17 C 0.18053(12) 0.27685(9) 0.49194(8) 0.01267(19) Uani 1 1 d . . . . .
H17 H 0.089175 0.247339 0.529756 0.015 Uiso 1 1 calc R U . . .
C18 C 0.23912(14) 0.33518(10) 0.54562(9) 0.0173(2) Uani 1 1 d . . . . .
H18A H 0.326267 0.369500 0.507587 0.021 Uiso 1 1 calc R U . . .
H18B H 0.170575 0.391950 0.560733 0.021 Uiso 1 1 calc R U . . .
C19 C 0.27001(16) 0.25798(11) 0.63336(9) 0.0212(3) Uani 1 1 d . . . . .
H19A H 0.309017 0.297455 0.666106 0.025 Uiso 1 1 calc R U . . .
H19B H 0.181962 0.226894 0.673170 0.025 Uiso 1 1 calc R U . . .
C20 C 0.37422(17) 0.16850(12) 0.61222(10) 0.0237(3) Uani 1 1 d . . . . .
H20A H 0.464274 0.199072 0.575445 0.028 Uiso 1 1 calc R U . . .
H20B H 0.391621 0.118506 0.669521 0.028 Uiso 1 1 calc R U . . .
C21 C 0.31628(16) 0.10841(10) 0.56016(9) 0.0200(2) Uani 1 1 d . . . . .
H21A H 0.231180 0.072246 0.599618 0.024 Uiso 1 1 calc R U . . .
H21B H 0.386445 0.052799 0.544515 0.024 Uiso 1 1 calc R U . . .
C22 C 0.06061(13) 0.44059(9) 0.40929(8) 0.0139(2) Uani 1 1 d . . . . .
H22A H 0.095955 0.480549 0.443298 0.017 Uiso 1 1 calc R U . . .
H22B H -0.033415 0.416380 0.444185 0.017 Uiso 1 1 calc R U . . .
C23 C 0.04805(12) 0.51475(9) 0.31749(8) 0.0130(2) Uani 1 1 d . . . . .
C24 C 0.12501(12) 0.60839(9) 0.27731(8) 0.0129(2) Uani 1 1 d . . . . .
C25 C 0.10683(13) 0.67304(10) 0.19226(9) 0.0169(2) Uani 1 1 d . . . . .
H25 H 0.158993 0.735434 0.163943 0.020 Uiso 1 1 calc R U . . .
C26 C 0.01372(14) 0.64746(11) 0.14855(10) 0.0199(2) Uani 1 1 d . . . . .
H26 H 0.002622 0.692442 0.091119 0.024 Uiso 1 1 calc R U . . .
C27 C -0.06276(14) 0.55640(11) 0.18883(10) 0.0196(2) Uani 1 1 d . . . . .
H27 H -0.127152 0.539246 0.159530 0.023 Uiso 1 1 calc R U . . .
C28 C -0.04457(13) 0.49044(10) 0.27233(9) 0.0160(2) Uani 1 1 d . . . . .
H28 H -0.096064 0.427555 0.299299 0.019 Uiso 1 1 calc R U . . .
C29 C 0.38877(12) 0.55155(9) 0.32510(8) 0.01251(19) Uani 1 1 d . . . . .
C30 C 0.48319(13) 0.53694(11) 0.38174(9) 0.0171(2) Uani 1 1 d . . . . .
H30 H 0.471842 0.579405 0.422719 0.021 Uiso 1 1 calc R U . . .
C31 C 0.59358(14) 0.46069(11) 0.37853(9) 0.0194(2) Uani 1 1 d . . . . .
H31 H 0.657941 0.452390 0.416428 0.023 Uiso 1 1 calc R U . . .
C32 C 0.60969(13) 0.39676(10) 0.31996(9) 0.0178(2) Uani 1 1 d . . . . .
H32 H 0.682633 0.342849 0.319599 0.021 Uiso 1 1 calc R U . . .
C33 C 0.51840(13) 0.41204(10) 0.26175(9) 0.0152(2) Uani 1 1 d . . . . .
H33 H 0.530216 0.369457 0.220832 0.018 Uiso 1 1 calc R U . . .
C34 C 0.40992(12) 0.48977(9) 0.26368(8) 0.0130(2) Uani 1 1 d . . . . .
H34 H 0.349518 0.501040 0.222832 0.016 Uiso 1 1 calc R U . . .
C35 C 0.30897(14) 0.77197(10) 0.26116(9) 0.0157(2) Uani 1 1 d . . . . .
C36 C 0.22029(15) 0.86413(10) 0.25531(10) 0.0206(2) Uani 1 1 d . . . . .
H36 H 0.127342 0.859437 0.290913 0.025 Uiso 1 1 calc R U . . .
C37 C 0.26696(17) 0.96255(11) 0.19787(11) 0.0240(3) Uani 1 1 d . . . . .
H37 H 0.204980 1.023932 0.192820 0.029 Uiso 1 1 calc R U . . .
C38 C 0.40413(17) 0.97066(11) 0.14809(10) 0.0248(3) Uani 1 1 d . . . . .
H38 H 0.436588 1.037734 0.109430 0.030 Uiso 1 1 calc R U . . .
C39 C 0.49385(16) 0.88029(11) 0.15501(10) 0.0236(3) Uani 1 1 d . . . . .
H39 H 0.588138 0.886042 0.121668 0.028 Uiso 1 1 calc R U . . .
C40 C 0.44633(14) 0.78119(10) 0.21062(9) 0.0185(2) Uani 1 1 d . . . . .
H40 H 0.507963 0.719667 0.214040 0.022 Uiso 1 1 calc R U . . .
C41 C -0.16562(15) 0.16266(13) 0.44284(12) 0.0318(4) Uani 1 1 d D . . . .
H41 H -0.256366 0.166121 0.480293 0.038 Uiso 0.685(6) 1 calc R U P A 1
H41A H -0.253630 0.144900 0.437836 0.038 Uiso 0.315(6) 1 calc R U P A 2
O3A O -0.10118(18) 0.07172(13) 0.44628(17) 0.0293(6) Uani 0.685(6) 1 d D . P A
1
O3B O -0.1043(4) 0.1001(3) 0.5019(4) 0.041(2) Uani 0.315(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.8941(9) . ?
Zn1 O2 1.9487(10) . ?
Zn1 N1 2.0485(10) . ?
Zn1 N2 2.1234(11) . ?
P1 C24 1.8461(13) . ?
P1 C29 1.8343(12) . ?
P1 C35 1.8323(13) . ?
O1 C10 1.3418(14) . ?
O2 C41 1.2479(17) . ?
N1 H1 1.0000 . ?
N1 C15 1.4897(16) . ?
N1 C16 1.4848(16) . ?
N2 H2 1.0000 . ?
N2 C17 1.4990(15) . ?
N2 C22 1.4918(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.5431(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.5429(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.5344(17) . ?
C4 C5 1.5366(16) . ?
C5 C6 1.3940(16) . ?
C5 C10 1.4300(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.4051(16) . ?
C7 C8 1.3893(16) . ?
C7 C14 1.5322(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.4016(16) . ?
C9 C10 1.4187(16) . ?
C9 C15 1.5098(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C14 1.545(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C14 1.535(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.5345(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C17 1.5402(17) . ?
C16 C21 1.5345(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.5334(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5331(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5152(17) . ?
C23 C24 1.4160(16) . ?
C23 C28 1.3989(17) . ?
C24 C25 1.4035(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3936(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3869(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.3893(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.4019(17) . ?
C29 C34 1.4011(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.3943(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.3953(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3928(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.4030(18) . ?
C35 C40 1.3937(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.3947(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.3957(18) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 H41A 0.9500 . ?
C41 O3A 1.279(3) . ?
C41 O3B 1.273(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 123.16(4) . . ?
O1 Zn1 N1 99.73(4) . . ?
O1 Zn1 N2 120.63(4) . . ?
O2 Zn1 N1 123.43(4) . . ?
O2 Zn1 N2 100.28(4) . . ?
N1 Zn1 N2 84.52(4) . . ?
C29 P1 C24 101.04(5) . . ?
C35 P1 C24 102.94(6) . . ?
C35 P1 C29 102.28(6) . . ?
C10 O1 Zn1 116.99(7) . . ?
C41 O2 Zn1 113.04(9) . . ?
Zn1 N1 H1 108.2 . . ?
C15 N1 Zn1 108.54(7) . . ?
C15 N1 H1 108.2 . . ?
C16 N1 Zn1 109.21(7) . . ?
C16 N1 H1 108.2 . . ?
C16 N1 C15 114.45(9) . . ?
Zn1 N2 H2 108.1 . . ?
C17 N2 Zn1 101.32(7) . . ?
C17 N2 H2 108.1 . . ?
C22 N2 Zn1 117.47(7) . . ?
C22 N2 H2 108.1 . . ?
C22 N2 C17 113.34(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C2 C4 C1 110.03(10) . . ?
C3 C4 C1 107.29(10) . . ?
C3 C4 C2 107.28(10) . . ?
C3 C4 C5 112.58(10) . . ?
C5 C4 C1 108.19(10) . . ?
C5 C4 C2 111.38(10) . . ?
C6 C5 C4 120.86(10) . . ?
C6 C5 C10 118.13(10) . . ?
C10 C5 C4 120.85(10) . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.18(11) . . ?
C7 C6 H6 117.9 . . ?
C6 C7 C14 119.45(10) . . ?
C8 C7 C6 116.59(11) . . ?
C8 C7 C14 123.96(11) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.13(11) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 120.42(10) . . ?
C8 C9 C15 118.57(10) . . ?
C10 C9 C15 120.44(10) . . ?
O1 C10 C5 120.45(10) . . ?
O1 C10 C9 120.95(10) . . ?
C9 C10 C5 118.51(10) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C7 C14 C11 109.21(10) . . ?
C7 C14 C12 109.62(11) . . ?
C7 C14 C13 112.17(11) . . ?
C12 C14 C11 109.61(11) . . ?
C13 C14 C11 108.13(12) . . ?
C13 C14 C12 108.06(12) . . ?
N1 C15 C9 115.29(9) . . ?
N1 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C9 C15 H15A 108.5 . . ?
C9 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 H16 108.1 . . ?
N1 C16 C17 108.71(9) . . ?
N1 C16 C21 112.06(10) . . ?
C17 C16 H16 108.1 . . ?
C21 C16 H16 108.1 . . ?
C21 C16 C17 111.60(10) . . ?
N2 C17 C16 106.82(9) . . ?
N2 C17 H17 108.1 . . ?
N2 C17 C18 114.70(9) . . ?
C16 C17 H17 108.1 . . ?
C18 C17 C16 110.86(10) . . ?
C18 C17 H17 108.1 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.25(10) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.58(11) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 109.97(12) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C16 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C20 C21 C16 112.15(11) . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
N2 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
N2 C22 C23 112.79(10) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 121.98(11) . . ?
C28 C23 C22 118.62(10) . . ?
C28 C23 C24 119.39(11) . . ?
C23 C24 P1 120.02(9) . . ?
C25 C24 P1 121.52(9) . . ?
C25 C24 C23 118.39(11) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.27(11) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.06(12) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.54(12) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.34(11) . . ?
C27 C28 H28 119.3 . . ?
C30 C29 P1 118.01(9) . . ?
C34 C29 P1 123.39(9) . . ?
C34 C29 C30 118.53(11) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.65(12) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.15(12) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.80(12) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.96(12) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.82(11) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 P1 117.73(10) . . ?
C40 C35 P1 123.52(10) . . ?
C40 C35 C36 118.70(12) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.79(13) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.88(13) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.77(13) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.44(14) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.37(13) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
O2 C41 H41 119.2 . . ?
O2 C41 H41A 119.4 . . ?
O2 C41 O3A 121.53(16) . . ?
O2 C41 O3B 121.1(2) . . ?
O3A C41 H41 119.2 . . ?
O3B C41 H41A 119.4 . . ?

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 O1 C10 C5 -140.56(9) . . . . ?
Zn1 O1 C10 C9 42.91(13) . . . . ?
Zn1 O2 C41 O3A -18.5(3) . . . . ?
Zn1 O2 C41 O3B 38.6(4) . . . . ?
Zn1 N1 C15 C9 48.90(11) . . . . ?
Zn1 N1 C16 C17 29.71(10) . . . . ?
Zn1 N1 C16 C21 153.53(9) . . . . ?
Zn1 N2 C17 C16 53.13(9) . . . . ?
Zn1 N2 C17 C18 176.40(8) . . . . ?
Zn1 N2 C22 C23 -67.93(11) . . . . ?
P1 C24 C25 C26 -175.80(11) . . . . ?
P1 C29 C30 C31 175.62(10) . . . . ?
P1 C29 C34 C33 -174.09(9) . . . . ?
P1 C35 C36 C37 179.50(11) . . . . ?
P1 C35 C40 C39 -177.63(11) . . . . ?
O2 Zn1 O1 C10 178.60(7) . . . . ?
N1 Zn1 O1 C10 -40.16(8) . . . . ?
N1 C16 C17 N2 -57.54(11) . . . . ?
N1 C16 C17 C18 176.84(9) . . . . ?
N1 C16 C21 C20 -176.20(11) . . . . ?
N2 Zn1 O1 C10 49.21(9) . . . . ?
N2 C17 C18 C19 -176.25(10) . . . . ?
N2 C22 C23 C24 -99.22(13) . . . . ?
N2 C22 C23 C28 81.99(14) . . . . ?
C1 C4 C5 C6 112.83(12) . . . . ?
C1 C4 C5 C10 -62.52(14) . . . . ?
C2 C4 C5 C6 -126.12(12) . . . . ?
C2 C4 C5 C10 58.54(14) . . . . ?
C3 C4 C5 C6 -5.57(16) . . . . ?
C3 C4 C5 C10 179.09(11) . . . . ?
C4 C5 C6 C7 -175.64(11) . . . . ?
C4 C5 C10 O1 -2.61(17) . . . . ?
C4 C5 C10 C9 174.00(10) . . . . ?
C5 C6 C7 C8 0.98(18) . . . . ?
C5 C6 C7 C14 -179.44(11) . . . . ?
C6 C5 C10 O1 -178.07(10) . . . . ?
C6 C5 C10 C9 -1.47(16) . . . . ?
C6 C7 C8 C9 -0.13(18) . . . . ?
C6 C7 C14 C11 60.22(16) . . . . ?
C6 C7 C14 C12 -59.88(15) . . . . ?
C6 C7 C14 C13 -179.93(13) . . . . ?
C7 C8 C9 C10 -1.51(18) . . . . ?
C7 C8 C9 C15 169.93(11) . . . . ?
C8 C7 C14 C11 -120.23(14) . . . . ?
C8 C7 C14 C12 119.67(13) . . . . ?
C8 C7 C14 C13 -0.38(19) . . . . ?
C8 C9 C10 O1 178.89(11) . . . . ?
C8 C9 C10 C5 2.30(17) . . . . ?
C8 C9 C15 N1 127.28(11) . . . . ?
C10 C5 C6 C7 -0.17(18) . . . . ?
C10 C9 C15 N1 -61.29(15) . . . . ?
C14 C7 C8 C9 -179.69(11) . . . . ?
C15 N1 C16 C17 151.60(9) . . . . ?
C15 N1 C16 C21 -84.58(12) . . . . ?
C15 C9 C10 O1 7.61(17) . . . . ?
C15 C9 C10 C5 -168.98(10) . . . . ?
C16 N1 C15 C9 -73.36(12) . . . . ?
C16 C17 C18 C19 -55.18(14) . . . . ?
C17 N2 C22 C23 174.34(10) . . . . ?
C17 C16 C21 C20 -54.02(15) . . . . ?
C17 C18 C19 C20 58.31(15) . . . . ?
C18 C19 C20 C21 -58.14(16) . . . . ?
C19 C20 C21 C16 56.37(16) . . . . ?
C21 C16 C17 N2 178.36(10) . . . . ?
C21 C16 C17 C18 52.75(13) . . . . ?
C22 N2 C17 C16 179.91(9) . . . . ?
C22 N2 C17 C18 -56.82(13) . . . . ?
C22 C23 C24 P1 -2.73(16) . . . . ?
C22 C23 C24 C25 -179.71(11) . . . . ?
C22 C23 C28 C27 178.73(12) . . . . ?
C23 C24 C25 C26 1.12(19) . . . . ?
C24 P1 C29 C30 -164.25(10) . . . . ?
C24 P1 C29 C34 12.81(11) . . . . ?
C24 P1 C35 C36 76.10(11) . . . . ?
C24 P1 C35 C40 -106.61(12) . . . . ?
C24 C23 C28 C27 -0.09(19) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 -0.8(2) . . . . ?
C26 C27 C28 C23 1.0(2) . . . . ?
C28 C23 C24 P1 176.04(9) . . . . ?
C28 C23 C24 C25 -0.94(17) . . . . ?
C29 P1 C24 C23 76.02(10) . . . . ?
C29 P1 C24 C25 -107.10(11) . . . . ?
C29 P1 C35 C36 -179.36(10) . . . . ?
C29 P1 C35 C40 -2.06(12) . . . . ?
C29 C30 C31 C32 -1.2(2) . . . . ?
C30 C29 C34 C33 2.96(17) . . . . ?
C30 C31 C32 C33 2.6(2) . . . . ?
C31 C32 C33 C34 -1.23(19) . . . . ?
C32 C33 C34 C29 -1.57(18) . . . . ?
C34 C29 C30 C31 -1.59(18) . . . . ?
C35 P1 C24 C23 -178.48(10) . . . . ?
C35 P1 C24 C25 -1.61(12) . . . . ?
C35 P1 C29 C30 89.74(10) . . . . ?
C35 P1 C29 C34 -93.20(11) . . . . ?
C35 C36 C37 C38 -2.3(2) . . . . ?
C36 C35 C40 C39 -0.4(2) . . . . ?
C36 C37 C38 C39 0.7(2) . . . . ?
C37 C38 C39 C40 1.0(2) . . . . ?
C38 C39 C40 C35 -1.1(2) . . . . ?
C40 C35 C36 C37 2.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
