# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_[5][BPh4]
_database_code_depnum_ccdc_archive 'CCDC 2020655'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H99 Co N4 O P3 Zr, C24 H20 B'
_chemical_formula_sum            'C93 H119 B Co N4 O P3 Zr'
_chemical_formula_weight         1562.79
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7732(8)
_cell_length_b                   12.9749(8)
_cell_length_c                   28.770(2)
_cell_angle_alpha                87.197(4)
_cell_angle_beta                 83.485(3)
_cell_angle_gamma                77.866(3)
_cell_volume                     4629.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.773
_cell_measurement_theta_min      2.367
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0724 before and 0.0623 after correction. The Ratio of minimum to maximum transmission is 0.8482. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            107672
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.425
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14425
_reflns_number_total             18874
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         18874
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.032
_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)+(0.0524P)²+2.0426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49
 2.5 with sigma of 0.02
 C49-C48
 2.5 with sigma of 0.02
 C48-C50
 2.5 with sigma of 0.02
 C50A-C48A
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C49) = Uanis(C48) = Uanis(C50)
Uanis(C88) = Uanis(C88A) = Uanis(C89A) = Uanis(C89) = Uanis(C90) = Uanis(C90A)
= Uanis(C91A) = Uanis(C91) = Uanis(C92A) = Uanis(C92) = Uanis(C93) = Uanis(C93A)
Uanis(C49A) = Uanis(C48) = Uanis(C48A) = Uanis(C49) = Uanis(C50A) = Uanis(C50)
4. Others
 Sof(C88A)=Sof(C89A)=Sof(H3AE)=Sof(C90A)=Sof(H4AE)=Sof(C91A)=Sof(H5AB)=
 Sof(C92A)=Sof(H6AB)=Sof(C93A)=Sof(H7AB)=1-FVAR(1)
 Sof(C88)=Sof(C89)=Sof(H02Q)=Sof(C90)=Sof(H02S)=Sof(C91)=Sof(H02R)=Sof(C92)=
 Sof(H02T)=Sof(C93)=Sof(H02U)=FVAR(1)
 Sof(C48A)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=Sof(C49A)=Sof(H4AB)=Sof(H4AC)=
 Sof(H4AD)=Sof(C50A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=1-FVAR(2)
 Sof(C48)=Sof(H4A)=Sof(H4C)=Sof(H4B)=Sof(C49)=Sof(H3B)=Sof(H3A)=Sof(H3C)=
 Sof(C50)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C10(H00N), C13(H00W), C25(H00K), C28(H00S), C40(H00H), C43(H00G)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H026), C7(H02G), C19(H00U), C22(H00R), C34(H0BA), C37(H2BA), C53(H010),
 C54(H4AA), C55(H1BA), C56(H022), C57(H016), C59(H00T), C60(H2AA), C61(H027),
 C62(H6AA), C63(H00Q), C65(H01Y), C66(H029), C67(H5AA), C68(H7AA), C69(H013),
 C71(H00V), C72(H4BA), C73(H02X), C74(H6BA), C75(H02), C77(H025), C78(H02Y),
 C79(H02W), C80(H023), C81(H015), C83(H021), C84(H02Z), C85(H02V), C86(H5BA),
 C87(H3BA), C89A(H3AE), C90A(H4AE), C91A(H5AB), C92A(H6AB), C93A(H7AB),
 C89(H02Q), C90(H02S), C91(H02R), C92(H02T), C93(H02U)
5.c Fitted hexagon refined as free rotating group:
 C88A(C89A,C90A,C91A,C92A,C93A)
5.d Idealised Me refined as rotating group:
 C3(H01V,H01W,H01X), C6(H02N,H02O,H02P), C9(H8AA,HJ,HK), C11(H3AA,HH,HI),
 C12(H02A,H02B,H02C), C14(H1AA,HF,HG), C15(H01S,H01T,H01U), C18(H00A,H00B,H00C),
  C21(H02H,H02I,H02J), C24(H01G,H01H,H01I), C26(H02D,H02E,H02F), C27(H,H01Z,HA),
  C29(H9AA,HL,HM), C30(H0AA,HD,HE), C33(H01J,H01K,H01L), C36(H02K,H02L,H02M),
 C39(H01P,H01Q,H01R), C41(H01M,H01N,H01O), C42(H01,HB,HC), C44(H01A,H01B,H01C),
 C45(H01D,H01E,H01F), C48A(H3AB,H3AC,H3AD), C49A(H4AB,H4AC,H4AD), C50A(H2AB,
 H2AC,H2AD), C48(H4A,H4C,H4B), C49(H3B,H3A,H3C), C50(H2A,H2B,H2C)
;
_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
Zr1 Zr 0.14140(2) 0.10666(2) 0.28720(2) 0.03332(6) Uani 1 1 d . . . . .
Co1 Co 0.21359(2) 0.15552(2) 0.19017(2) 0.03796(8) Uani 1 1 d . . . . .
P1 P 0.15345(5) 0.30841(4) 0.23114(2) 0.04063(14) Uani 1 1 d . . . . .
P2 P 0.07651(5) 0.06379(5) 0.19319(2) 0.03790(13) Uani 1 1 d . . . . .
P3 P 0.35310(4) 0.05278(4) 0.22599(2) 0.03858(14) Uani 1 1 d . . . . .
O1 O 0.09265(12) 0.07377(12) 0.35111(5) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.09248(15) 0.27534(14) 0.28334(7) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.05585(14) 0.01964(13) 0.24894(6) 0.0363(4) Uani 1 1 d . . . . .
N3 N 0.31202(14) 0.04815(14) 0.28388(7) 0.0396(4) Uani 1 1 d . . . . .
N4 N 0.2863(2) 0.2174(2) 0.08838(8) 0.0675(7) Uani 1 1 d . . . . .
C1 C 0.0359(2) 0.34712(17) 0.31881(9) 0.0471(6) Uani 1 1 d . . . . .
C2 C -0.0741(2) 0.39239(19) 0.31781(11) 0.0565(7) Uani 1 1 d . . . . .
C3 C -0.1400(2) 0.3715(2) 0.28090(12) 0.0650(8) Uani 1 1 d . . . . .
H01V H -0.165505 0.437230 0.263567 0.098 Uiso 1 1 calc GR . . . .
H01W H -0.201990 0.344027 0.295636 0.098 Uiso 1 1 calc GR . . . .
H01X H -0.095862 0.319528 0.259304 0.098 Uiso 1 1 calc GR . . . .
C4 C -0.1263(3) 0.4594(2) 0.35330(13) 0.0733(9) Uani 1 1 d . . . . .
H026 H -0.199684 0.492057 0.351606 0.088 Uiso 1 1 calc R . . . .
C5 C -0.0774(3) 0.4804(3) 0.39038(14) 0.0868(11) Uani 1 1 d . . . . .
C6 C -0.1370(4) 0.5511(4) 0.42964(18) 0.141(2) Uani 1 1 d . . . . .
H02N H -0.210489 0.539120 0.436328 0.211 Uiso 1 1 calc GR . . . .
H02O H -0.139516 0.625077 0.420138 0.211 Uiso 1 1 calc GR . . . .
H02P H -0.099344 0.534683 0.457789 0.211 Uiso 1 1 calc GR . . . .
C7 C 0.0296(3) 0.4335(3) 0.39181(12) 0.0805(10) Uani 1 1 d . . . . .
H02G H 0.065223 0.447029 0.417423 0.097 Uiso 1 1 calc R . . . .
C8 C 0.0875(2) 0.3668(2) 0.35691(10) 0.0591(7) Uani 1 1 d . . . . .
C9 C 0.2027(3) 0.3162(3) 0.36188(11) 0.0710(8) Uani 1 1 d . . . . .
H8AA H 0.215151 0.241202 0.354774 0.106 Uiso 1 1 calc GR . . . .
HJ H 0.218109 0.323514 0.394013 0.106 Uiso 1 1 calc GR . . . .
HK H 0.250095 0.350696 0.340093 0.106 Uiso 1 1 calc GR . . . .
C10 C 0.2698(2) 0.36734(18) 0.24064(10) 0.0499(6) Uani 1 1 d . . . . .
H00N H 0.312641 0.315975 0.261887 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3446(2) 0.3710(2) 0.19583(11) 0.0657(8) Uani 1 1 d . . . . .
H3AA H 0.357295 0.303263 0.180302 0.098 Uiso 1 1 calc GR . . . .
HH H 0.413286 0.384681 0.203354 0.098 Uiso 1 1 calc GR . . . .
HI H 0.311440 0.427412 0.174953 0.098 Uiso 1 1 calc GR . . . .
C12 C 0.2484(2) 0.4733(2) 0.26496(12) 0.0700(8) Uani 1 1 d . . . . .
H02A H 0.230390 0.530847 0.241997 0.105 Uiso 1 1 calc GR . . . .
H02B H 0.312933 0.480593 0.278897 0.105 Uiso 1 1 calc GR . . . .
H02C H 0.188168 0.476352 0.289554 0.105 Uiso 1 1 calc GR . . . .
C13 C 0.0585(2) 0.41169(18) 0.20055(10) 0.0511(6) Uani 1 1 d . . . . .
H00W H -0.006846 0.381732 0.198611 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1001(3) 0.4350(2) 0.15016(11) 0.0711(8) Uani 1 1 d . . . . .
H1AA H 0.157570 0.474543 0.150002 0.107 Uiso 1 1 calc GR . . . .
HF H 0.041014 0.476916 0.134089 0.107 Uiso 1 1 calc GR . . . .
HG H 0.128289 0.368530 0.134002 0.107 Uiso 1 1 calc GR . . . .
C15 C 0.0179(2) 0.5174(2) 0.22522(12) 0.0684(8) Uani 1 1 d . . . . .
H01S H 0.009188 0.504577 0.259160 0.103 Uiso 1 1 calc GR . . . .
H01T H -0.051541 0.552181 0.214761 0.103 Uiso 1 1 calc GR . . . .
H01U H 0.070214 0.562692 0.217473 0.103 Uiso 1 1 calc GR . . . .
C16 C -0.02014(17) -0.04607(17) 0.26621(8) 0.0375(5) Uani 1 1 d . . . . .
C17 C 0.00979(19) -0.15671(17) 0.26490(8) 0.0418(5) Uani 1 1 d . . . . .
C18 C 0.1201(2) -0.21554(19) 0.24734(10) 0.0539(6) Uani 1 1 d . . . . .
H00A H 0.166349 -0.165221 0.237645 0.081 Uiso 1 1 calc GR . . . .
H00B H 0.115257 -0.257526 0.220553 0.081 Uiso 1 1 calc GR . . . .
H00C H 0.150716 -0.262323 0.272340 0.081 Uiso 1 1 calc GR . . . .
C19 C -0.0664(2) -0.2160(2) 0.28054(9) 0.0518(6) Uani 1 1 d . . . . .
H00U H -0.046387 -0.290518 0.278451 0.062 Uiso 1 1 calc R . . . .
C20 C -0.1691(2) -0.1725(2) 0.29887(10) 0.0592(7) Uani 1 1 d . . . . .
C21 C -0.2516(3) -0.2396(3) 0.31389(16) 0.0986(13) Uani 1 1 d . . . . .
H02H H -0.320370 -0.194011 0.324988 0.148 Uiso 1 1 calc GR . . . .
H02I H -0.226334 -0.288713 0.339182 0.148 Uiso 1 1 calc GR . . . .
H02J H -0.261350 -0.279548 0.287220 0.148 Uiso 1 1 calc GR . . . .
C22 C -0.1951(2) -0.0643(2) 0.30283(10) 0.0543(6) Uani 1 1 d . . . . .
H00R H -0.264547 -0.032648 0.316996 0.065 Uiso 1 1 calc R . . . .
C23 C -0.12333(18) 0.00020(18) 0.28683(8) 0.0425(5) Uani 1 1 d . . . . .
C24 C -0.1592(2) 0.1164(2) 0.29292(10) 0.0547(6) Uani 1 1 d . . . . .
H01G H -0.100865 0.144541 0.303629 0.082 Uiso 1 1 calc GR . . . .
H01H H -0.222451 0.130464 0.316163 0.082 Uiso 1 1 calc GR . . . .
H01I H -0.177827 0.150568 0.262962 0.082 Uiso 1 1 calc GR . . . .
C25 C -0.04981(19) 0.14999(19) 0.17678(9) 0.0473(6) Uani 1 1 d . . . . .
H00K H -0.073765 0.200355 0.202970 0.057 Uiso 1 1 calc R . . . .
C26 C -0.0328(2) 0.2189(2) 0.13352(11) 0.0696(8) Uani 1 1 d . . . . .
H02D H 0.032431 0.246704 0.134739 0.104 Uiso 1 1 calc GR . . . .
H02E H -0.094976 0.277535 0.132433 0.104 Uiso 1 1 calc GR . . . .
H02F H -0.024884 0.176787 0.105483 0.104 Uiso 1 1 calc GR . . . .
C27 C -0.1462(2) 0.0995(2) 0.17271(11) 0.0600(7) Uani 1 1 d . . . . .
H H -0.212657 0.153667 0.175833 0.090 Uiso 1 1 calc GR . . . .
H01Z H -0.149738 0.045472 0.197555 0.090 Uiso 1 1 calc GR . . . .
HA H -0.138121 0.066862 0.142141 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.1100(2) -0.0482(2) 0.15177(9) 0.0479(6) Uani 1 1 d . . . . .
H00S H 0.175441 -0.096399 0.162261 0.057 Uiso 1 1 calc R . . . .
C29 C 0.1426(3) -0.0132(3) 0.10160(10) 0.0679(8) Uani 1 1 d . . . . .
H9AA H 0.078290 0.023400 0.087383 0.102 Uiso 1 1 calc GR . . . .
HL H 0.177774 -0.075144 0.083332 0.102 Uiso 1 1 calc GR . . . .
HM H 0.192556 0.034610 0.101950 0.102 Uiso 1 1 calc GR . . . .
C30 C 0.0266(2) -0.1169(2) 0.14972(10) 0.0602(7) Uani 1 1 d . . . . .
H0AA H -0.008555 -0.126486 0.181267 0.090 Uiso 1 1 calc GR . . . .
HD H 0.062580 -0.185846 0.137272 0.090 Uiso 1 1 calc GR . . . .
HE H -0.027591 -0.082376 0.129314 0.090 Uiso 1 1 calc GR . . . .
C31 C 0.37570(18) -0.00302(19) 0.32047(8) 0.0437(5) Uani 1 1 d . . . . .
C32 C 0.44057(19) 0.0506(2) 0.34248(9) 0.0515(6) Uani 1 1 d . . . . .
C33 C 0.4510(2) 0.1619(2) 0.33057(11) 0.0628(7) Uani 1 1 d . . . . .
H01J H 0.525087 0.162750 0.317417 0.094 Uiso 1 1 calc GR . . . .
H01K H 0.433533 0.203653 0.358950 0.094 Uiso 1 1 calc GR . . . .
H01L H 0.401363 0.192241 0.307566 0.094 Uiso 1 1 calc GR . . . .
C34 C 0.4978(2) -0.0007(3) 0.37804(10) 0.0660(8) Uani 1 1 d . . . . .
H0BA H 0.543834 0.034775 0.391903 0.079 Uiso 1 1 calc R . . . .
C35 C 0.4906(3) -0.1002(3) 0.39398(12) 0.0751(9) Uani 1 1 d . . . . .
C36 C 0.5513(4) -0.1534(4) 0.43422(16) 0.1266(17) Uani 1 1 d . . . . .
H02K H 0.627497 -0.149742 0.427871 0.190 Uiso 1 1 calc GR . . . .
H02L H 0.544819 -0.227435 0.437342 0.190 Uiso 1 1 calc GR . . . .
H02M H 0.520791 -0.117374 0.463340 0.190 Uiso 1 1 calc GR . . . .
C37 C 0.4245(2) -0.1501(2) 0.37333(11) 0.0690(8) Uani 1 1 d . . . . .
H2BA H 0.417629 -0.218814 0.384466 0.083 Uiso 1 1 calc R . . . .
C38 C 0.3667(2) -0.1047(2) 0.33669(9) 0.0521(6) Uani 1 1 d . . . . .
C39 C 0.2949(2) -0.1650(2) 0.31723(10) 0.0597(7) Uani 1 1 d . . . . .
H01P H 0.225414 -0.118103 0.313253 0.090 Uiso 1 1 calc GR . . . .
H01Q H 0.283743 -0.223417 0.338813 0.090 Uiso 1 1 calc GR . . . .
H01R H 0.328453 -0.192974 0.286842 0.090 Uiso 1 1 calc GR . . . .
C40 C 0.48268(18) 0.09973(19) 0.21573(9) 0.0474(6) Uani 1 1 d . . . . .
H00H H 0.468859 0.169914 0.230729 0.057 Uiso 1 1 calc R . . . .
C41 C 0.5162(2) 0.1195(2) 0.16399(10) 0.0645(8) Uani 1 1 d . . . . .
H01M H 0.550096 0.052376 0.149333 0.097 Uiso 1 1 calc GR . . . .
H01N H 0.567495 0.166614 0.160917 0.097 Uiso 1 1 calc GR . . . .
H01O H 0.452477 0.152321 0.148482 0.097 Uiso 1 1 calc GR . . . .
C42 C 0.5800(2) 0.0323(2) 0.23708(11) 0.0620(7) Uani 1 1 d . . . . .
H01 H 0.556674 0.005975 0.268226 0.093 Uiso 1 1 calc GR . . . .
HB H 0.633570 0.075232 0.239718 0.093 Uiso 1 1 calc GR . . . .
HC H 0.611996 -0.027459 0.216948 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.38211(19) -0.08224(18) 0.20274(9) 0.0481(6) Uani 1 1 d . . . . .
H00G H 0.315652 -0.110411 0.212565 0.058 Uiso 1 1 calc R . . . .
C44 C 0.3943(2) -0.0819(2) 0.14923(10) 0.0603(7) Uani 1 1 d . . . . .
H01A H 0.339668 -0.024887 0.137460 0.091 Uiso 1 1 calc GR . . . .
H01B H 0.384722 -0.149671 0.138636 0.091 Uiso 1 1 calc GR . . . .
H01C H 0.466178 -0.070952 0.137298 0.091 Uiso 1 1 calc GR . . . .
C45 C 0.4738(2) -0.1635(2) 0.22100(11) 0.0619(7) Uani 1 1 d . . . . .
H01D H 0.541784 -0.158178 0.202456 0.093 Uiso 1 1 calc GR . . . .
H01E H 0.460051 -0.234440 0.218424 0.093 Uiso 1 1 calc GR . . . .
H01F H 0.478453 -0.150200 0.253867 0.093 Uiso 1 1 calc GR . . . .
C46 C 0.2597(2) 0.1936(2) 0.12544(10) 0.0580(7) Uani 1 1 d . . . . .
C47 C 0.3189(5) 0.2518(4) 0.04097(14) 0.1156(16) Uani 1 1 d . . . . .
C51 C 0.05771(19) 0.04854(18) 0.39898(8) 0.0428(5) Uani 1 1 d . . . . .
C52 C 0.1151(2) 0.1045(2) 0.43154(8) 0.0480(6) Uani 1 1 d . . . . .
C53 C 0.0605(2) 0.1700(2) 0.46666(9) 0.0596(7) Uani 1 1 d . . . . .
H010 H -0.015801 0.181862 0.471608 0.072 Uiso 1 1 calc R . . . .
C54 C 0.1159(3) 0.2189(2) 0.49486(11) 0.0700(8) Uani 1 1 d . . . . .
H4AA H 0.076928 0.264622 0.518558 0.084 Uiso 1 1 calc R . . . .
C55 C 0.2254(3) 0.2019(3) 0.48887(11) 0.0716(9) Uani 1 1 d . . . . .
H1BA H 0.262841 0.235890 0.508141 0.086 Uiso 1 1 calc R . . . .
C56 C 0.2813(3) 0.1354(3) 0.45482(11) 0.0693(8) Uani 1 1 d . . . . .
H022 H 0.357726 0.122522 0.450782 0.083 Uiso 1 1 calc R . . . .
C57 C 0.2266(2) 0.0867(2) 0.42611(10) 0.0589(7) Uani 1 1 d . . . . .
H016 H 0.266093 0.040746 0.402593 0.071 Uiso 1 1 calc R . . . .
C58 C 0.0861(2) -0.0721(2) 0.40663(8) 0.0478(6) Uani 1 1 d . . . . .
C59 C 0.1483(2) -0.1214(2) 0.44080(10) 0.0591(7) Uani 1 1 d . . . . .
H00T H 0.175892 -0.080151 0.460943 0.071 Uiso 1 1 calc R . . . .
C60 C 0.1709(3) -0.2305(2) 0.44603(12) 0.0718(8) Uani 1 1 d . . . . .
H2AA H 0.215076 -0.263215 0.469275 0.086 Uiso 1 1 calc R . . . .
C61 C 0.1304(3) -0.2910(2) 0.41812(12) 0.0741(9) Uani 1 1 d . . . . .
H027 H 0.146394 -0.365655 0.421799 0.089 Uiso 1 1 calc R . . . .
C62 C 0.0661(3) -0.2433(2) 0.38450(11) 0.0649(8) Uani 1 1 d . . . . .
H6AA H 0.037003 -0.285001 0.365164 0.078 Uiso 1 1 calc R . . . .
C63 C 0.0440(2) -0.1349(2) 0.37894(9) 0.0557(7) Uani 1 1 d . . . . .
H00Q H -0.000644 -0.102669 0.355800 0.067 Uiso 1 1 calc R . . . .
C64 C -0.0654(2) 0.0891(2) 0.40845(8) 0.0480(6) Uani 1 1 d . . . . .
C65 C -0.1337(2) 0.0295(2) 0.43183(10) 0.0597(7) Uani 1 1 d . . . . .
H01Y H -0.105609 -0.041323 0.441091 0.072 Uiso 1 1 calc R . . . .
C66 C -0.2423(2) 0.0715(3) 0.44191(12) 0.0751(9) Uani 1 1 d . . . . .
H029 H -0.288048 0.029284 0.457910 0.090 Uiso 1 1 calc R . . . .
C67 C -0.2841(3) 0.1728(3) 0.42910(12) 0.0751(9) Uani 1 1 d . . . . .
H5AA H -0.359014 0.200857 0.435696 0.090 Uiso 1 1 calc R . . . .
C68 C -0.2177(2) 0.2343(3) 0.40661(11) 0.0709(8) Uani 1 1 d . . . . .
H7AA H -0.246141 0.305561 0.398128 0.085 Uiso 1 1 calc R . . . .
C69 C -0.1094(2) 0.1922(2) 0.39639(10) 0.0593(7) Uani 1 1 d . . . . .
H013 H -0.063980 0.235109 0.380672 0.071 Uiso 1 1 calc R . . . .
C48A C 0.3098(11) 0.3711(10) 0.0414(3) 0.160(3) Uani 0.517(5) 1 d D . P A 2
H3AB H 0.344770 0.394869 0.011939 0.241 Uiso 0.517(5) 1 calc GR . P A 2
H3AC H 0.345211 0.388657 0.067610 0.241 Uiso 0.517(5) 1 calc GR . P A 2
H3AD H 0.233685 0.406379 0.045048 0.241 Uiso 0.517(5) 1 calc GR . P A 2
C49A C 0.4206(11) 0.1968(13) 0.0221(4) 0.160(3) Uani 0.517(5) 1 d . . P A 2
H4AB H 0.421982 0.120888 0.023670 0.241 Uiso 0.517(5) 1 calc GR . P A 2
H4AC H 0.476186 0.211641 0.040110 0.241 Uiso 0.517(5) 1 calc GR . P A 2
H4AD H 0.434470 0.219505 -0.010592 0.241 Uiso 0.517(5) 1 calc GR . P A 2
C50A C 0.2183(10) 0.2372(11) 0.0137(4) 0.160(3) Uani 0.517(5) 1 d D . P A 2
H2AB H 0.150730 0.274530 0.030252 0.241 Uiso 0.517(5) 1 calc GR . P A 2
H2AC H 0.217254 0.162027 0.012700 0.241 Uiso 0.517(5) 1 calc GR . P A 2
H2AD H 0.226405 0.266217 -0.018293 0.241 Uiso 0.517(5) 1 calc GR . P A 2
C70 C 0.3249(2) 0.3554(2) -0.13995(10) 0.0593(7) Uani 1 1 d . . . . .
C71 C 0.3563(2) 0.2681(2) -0.11206(10) 0.0562(7) Uani 1 1 d . . . . .
H00V H 0.409754 0.269033 -0.091736 0.067 Uiso 1 1 calc R . . . .
C72 C 0.3133(2) 0.1782(2) -0.11230(11) 0.0667(8) Uani 1 1 d . . . . .
H4BA H 0.336489 0.120071 -0.091946 0.080 Uiso 1 1 calc R . . . .
C73 C 0.2375(3) 0.1732(3) -0.14182(15) 0.0901(11) Uani 1 1 d . . . . .
H02X H 0.208171 0.111835 -0.142274 0.108 Uiso 1 1 calc R . . . .
C74 C 0.2048(3) 0.2583(4) -0.17060(17) 0.1131(15) Uani 1 1 d . . . . .
H6BA H 0.152247 0.256514 -0.191248 0.136 Uiso 1 1 calc R . . . .
C75 C 0.2482(3) 0.3462(3) -0.16952(15) 0.1022(14) Uani 1 1 d . . . . .
H02 H 0.224777 0.404015 -0.190033 0.123 Uiso 1 1 calc R . . . .
C76 C 0.3822(2) 0.5180(2) -0.19075(10) 0.0550(7) Uani 1 1 d . . . . .
C77 C 0.4177(3) 0.4574(2) -0.23031(12) 0.0709(8) Uani 1 1 d . . . . .
H025 H 0.427875 0.382958 -0.226597 0.085 Uiso 1 1 calc R . . . .
C78 C 0.4392(3) 0.4993(3) -0.27481(13) 0.0853(10) Uani 1 1 d . . . . .
H02Y H 0.464017 0.454101 -0.300521 0.102 Uiso 1 1 calc R . . . .
C79 C 0.4242(3) 0.6058(3) -0.28124(14) 0.0817(10) Uani 1 1 d . . . . .
H02W H 0.440478 0.635705 -0.311308 0.098 Uiso 1 1 calc R . . . .
C80 C 0.3859(3) 0.6685(3) -0.24447(14) 0.0740(9) Uani 1 1 d . . . . .
H023 H 0.373125 0.742896 -0.249167 0.089 Uiso 1 1 calc R . . . .
C81 C 0.3650(2) 0.6269(2) -0.20026(11) 0.0615(7) Uani 1 1 d . . . . .
H015 H 0.337973 0.673695 -0.175289 0.074 Uiso 1 1 calc R . . . .
C82 C 0.4925(2) 0.4302(2) -0.11963(10) 0.0544(7) Uani 1 1 d . . . . .
C83 C 0.5085(3) 0.4282(3) -0.07246(11) 0.0707(8) Uani 1 1 d . . . . .
H021 H 0.448110 0.453179 -0.050530 0.085 Uiso 1 1 calc R . . . .
C84 C 0.6072(3) 0.3918(3) -0.05584(13) 0.0861(10) Uani 1 1 d . . . . .
H02Z H 0.613421 0.391947 -0.023252 0.103 Uiso 1 1 calc R . . . .
C85 C 0.6965(3) 0.3552(3) -0.08661(14) 0.0802(10) Uani 1 1 d . . . . .
H02V H 0.764767 0.329875 -0.075529 0.096 Uiso 1 1 calc R . . . .
C86 C 0.6855(2) 0.3559(2) -0.13332(13) 0.0710(8) Uani 1 1 d . . . . .
H5BA H 0.746600 0.331003 -0.154905 0.085 Uiso 1 1 calc R . . . .
C87 C 0.5861(2) 0.3925(2) -0.14936(11) 0.0597(7) Uani 1 1 d . . . . .
H3BA H 0.580930 0.392049 -0.182035 0.072 Uiso 1 1 calc R . . . .
B1 B 0.3716(3) 0.4636(3) -0.13797(12) 0.0574(8) Uani 1 1 d . . . . .
C88A C 0.2952(6) 0.5525(6) -0.0992(2) 0.0802(7) Uani 0.463(7) 1 d . . P B 2
C89A C 0.3353(5) 0.6417(6) -0.0924(2) 0.0802(7) Uani 0.463(7) 1 d G . P B 2
H3AE H 0.400140 0.652118 -0.109858 0.096 Uiso 0.463(7) 1 calc R . P B 2
C90A C 0.2806(6) 0.7155(5) -0.0600(2) 0.0802(7) Uani 0.463(7) 1 d G . P B 2
H4AE H 0.308040 0.776460 -0.055365 0.096 Uiso 0.463(7) 1 calc R . P B 2
C91A C 0.1858(6) 0.7003(5) -0.03443(19) 0.0802(7) Uani 0.463(7) 1 d G . P B 2
H5AB H 0.148411 0.750755 -0.012307 0.096 Uiso 0.463(7) 1 calc R . P B 2
C92A C 0.1457(5) 0.6111(6) -0.0412(2) 0.0802(7) Uani 0.463(7) 1 d G . P B 2
H6AB H 0.080880 0.600707 -0.023742 0.096 Uiso 0.463(7) 1 calc R . P B 2
C93A C 0.2004(6) 0.5373(5) -0.0736(2) 0.0802(7) Uani 0.463(7) 1 d G . P B 2
H7AB H 0.172978 0.476363 -0.078234 0.096 Uiso 0.463(7) 1 calc R . P B 2
C48 C 0.4182(11) 0.3084(11) 0.0485(4) 0.160(3) Uani 0.483(5) 1 d D . P A 1
H4A H 0.436535 0.348041 0.019994 0.241 Uiso 0.483(5) 1 calc GR . P A 1
H4C H 0.481003 0.254445 0.055498 0.241 Uiso 0.483(5) 1 calc GR . P A 1
H4B H 0.396575 0.356618 0.074701 0.241 Uiso 0.483(5) 1 calc GR . P A 1
C49 C 0.2419(10) 0.3153(12) 0.0184(4) 0.160(3) Uani 0.483(5) 1 d D . P A 1
H3B H 0.210808 0.377816 0.037062 0.241 Uiso 0.483(5) 1 calc GR . P A 1
H3A H 0.185267 0.277255 0.014016 0.241 Uiso 0.483(5) 1 calc GR . P A 1
H3C H 0.273580 0.337163 -0.012121 0.241 Uiso 0.483(5) 1 calc GR . P A 1
C50 C 0.3769(12) 0.1453(10) 0.0165(4) 0.160(3) Uani 0.483(5) 1 d D . P A 1
H2A H 0.323834 0.102137 0.013363 0.241 Uiso 0.483(5) 1 calc GR . P A 1
H2B H 0.432017 0.106655 0.035612 0.241 Uiso 0.483(5) 1 calc GR . P A 1
H2C H 0.410902 0.161097 -0.014528 0.241 Uiso 0.483(5) 1 calc GR . P A 1
C88 C 0.2914(8) 0.5385(7) -0.1020(3) 0.0802(7) Uani 0.537(7) 1 d . . P B 1
C89 C 0.3099(7) 0.6268(6) -0.0807(3) 0.0802(7) Uani 0.537(7) 1 d . . P B 1
H02Q H 0.376844 0.646408 -0.090250 0.096 Uiso 0.537(7) 1 calc R . P B 1
C90 C 0.2419(6) 0.6885(6) -0.0475(3) 0.0802(7) Uani 0.537(7) 1 d . . P B 1
H02S H 0.261681 0.748177 -0.035820 0.096 Uiso 0.537(7) 1 calc R . P B 1
C91 C 0.1473(6) 0.6628(7) -0.0318(2) 0.0802(7) Uani 0.537(7) 1 d . . P B 1
H02R H 0.100172 0.703844 -0.008503 0.096 Uiso 0.537(7) 1 calc R . P B 1
C92 C 0.1180(6) 0.5760(6) -0.0496(2) 0.0802(7) Uani 0.537(7) 1 d . . P B 1
H02T H 0.050974 0.557982 -0.038554 0.096 Uiso 0.537(7) 1 calc R . P B 1
C93 C 0.1884(7) 0.5149(7) -0.0842(3) 0.0802(7) Uani 0.537(7) 1 d . . P B 1
H02U H 0.167247 0.456237 -0.096056 0.096 Uiso 0.537(7) 1 calc R . 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
Zr1 Co1 2.9212(4) . ?
Zr1 P1 3.0293(6) . ?
Zr1 P2 3.0268(6) . ?
Zr1 P3 3.0245(6) . ?
Zr1 O1 1.9301(15) . ?
Zr1 N1 2.1470(18) . ?
Zr1 N2 2.1433(17) . ?
Zr1 N3 2.1446(18) . ?
Co1 P1 2.3015(7) . ?
Co1 P2 2.3068(6) . ?
Co1 P3 2.3017(7) . ?
Co1 C46 1.960(3) . ?
P1 N1 1.690(2) . ?
P1 C10 1.860(2) . ?
P1 C13 1.867(2) . ?
P2 N2 1.6876(19) . ?
P2 C25 1.855(2) . ?
P2 C28 1.872(2) . ?
P3 N3 1.691(2) . ?
P3 C40 1.869(2) . ?
P3 C43 1.854(2) . ?
O1 C51 1.443(3) . ?
N1 C1 1.440(3) . ?
N2 C16 1.454(3) . ?
N3 C31 1.452(3) . ?
N4 C46 1.130(3) . ?
N4 C47 1.457(4) . ?
C1 C2 1.408(4) . ?
C1 C8 1.401(4) . ?
C2 C3 1.496(4) . ?
C2 C4 1.390(4) . ?
C3 H01V 0.9800 . ?
C3 H01W 0.9800 . ?
C3 H01X 0.9800 . ?
C4 H026 0.9500 . ?
C4 C5 1.362(5) . ?
C5 C6 1.519(5) . ?
C5 C7 1.379(5) . ?
C6 H02N 0.9800 . ?
C6 H02O 0.9800 . ?
C6 H02P 0.9800 . ?
C7 H02G 0.9500 . ?
C7 C8 1.397(4) . ?
C8 C9 1.499(4) . ?
C9 H8AA 0.9800 . ?
C9 HJ 0.9800 . ?
C9 HK 0.9800 . ?
C10 H00N 1.0000 . ?
C10 C11 1.520(4) . ?
C10 C12 1.533(4) . ?
C11 H3AA 0.9800 . ?
C11 HH 0.9800 . ?
C11 HI 0.9800 . ?
C12 H02A 0.9800 . ?
C12 H02B 0.9800 . ?
C12 H02C 0.9800 . ?
C13 H00W 1.0000 . ?
C13 C14 1.525(4) . ?
C13 C15 1.538(4) . ?
C14 H1AA 0.9800 . ?
C14 HF 0.9800 . ?
C14 HG 0.9800 . ?
C15 H01S 0.9800 . ?
C15 H01T 0.9800 . ?
C15 H01U 0.9800 . ?
C16 C17 1.407(3) . ?
C16 C23 1.405(3) . ?
C17 C18 1.499(3) . ?
C17 C19 1.387(3) . ?
C18 H00A 0.9800 . ?
C18 H00B 0.9800 . ?
C18 H00C 0.9800 . ?
C19 H00U 0.9500 . ?
C19 C20 1.371(4) . ?
C20 C21 1.517(4) . ?
C20 C22 1.380(4) . ?
C21 H02H 0.9800 . ?
C21 H02I 0.9800 . ?
C21 H02J 0.9800 . ?
C22 H00R 0.9500 . ?
C22 C23 1.394(3) . ?
C23 C24 1.494(3) . ?
C24 H01G 0.9800 . ?
C24 H01H 0.9800 . ?
C24 H01I 0.9800 . ?
C25 H00K 1.0000 . ?
C25 C26 1.519(4) . ?
C25 C27 1.530(3) . ?
C26 H02D 0.9800 . ?
C26 H02E 0.9800 . ?
C26 H02F 0.9800 . ?
C27 H 0.9800 . ?
C27 H01Z 0.9800 . ?
C27 HA 0.9800 . ?
C28 H00S 1.0000 . ?
C28 C29 1.530(4) . ?
C28 C30 1.535(3) . ?
C29 H9AA 0.9800 . ?
C29 HL 0.9800 . ?
C29 HM 0.9800 . ?
C30 H0AA 0.9800 . ?
C30 HD 0.9800 . ?
C30 HE 0.9800 . ?
C31 C32 1.405(3) . ?
C31 C38 1.401(3) . ?
C32 C33 1.499(4) . ?
C32 C34 1.386(4) . ?
C33 H01J 0.9800 . ?
C33 H01K 0.9800 . ?
C33 H01L 0.9800 . ?
C34 H0BA 0.9500 . ?
C34 C35 1.366(4) . ?
C35 C36 1.523(4) . ?
C35 C37 1.367(4) . ?
C36 H02K 0.9800 . ?
C36 H02L 0.9800 . ?
C36 H02M 0.9800 . ?
C37 H2BA 0.9500 . ?
C37 C38 1.391(4) . ?
C38 C39 1.493(4) . ?
C39 H01P 0.9800 . ?
C39 H01Q 0.9800 . ?
C39 H01R 0.9800 . ?
C40 H00H 1.0000 . ?
C40 C41 1.526(4) . ?
C40 C42 1.534(3) . ?
C41 H01M 0.9800 . ?
C41 H01N 0.9800 . ?
C41 H01O 0.9800 . ?
C42 H01 0.9800 . ?
C42 HB 0.9800 . ?
C42 HC 0.9800 . ?
C43 H00G 1.0000 . ?
C43 C44 1.530(4) . ?
C43 C45 1.525(3) . ?
C44 H01A 0.9800 . ?
C44 H01B 0.9800 . ?
C44 H01C 0.9800 . ?
C45 H01D 0.9800 . ?
C45 H01E 0.9800 . ?
C45 H01F 0.9800 . ?
C47 C48A 1.529(13) . ?
C47 C49A 1.407(14) . ?
C47 C50A 1.627(13) . ?
C47 C48 1.633(13) . ?
C47 C49 1.349(12) . ?
C47 C50 1.581(13) . ?
C51 C52 1.545(3) . ?
C51 C58 1.542(3) . ?
C51 C64 1.547(3) . ?
C52 C53 1.380(4) . ?
C52 C57 1.387(4) . ?
C53 H010 0.9500 . ?
C53 C54 1.389(4) . ?
C54 H4AA 0.9500 . ?
C54 C55 1.363(4) . ?
C55 H1BA 0.9500 . ?
C55 C56 1.371(4) . ?
C56 H022 0.9500 . ?
C56 C57 1.392(4) . ?
C57 H016 0.9500 . ?
C58 C59 1.381(4) . ?
C58 C63 1.390(4) . ?
C59 H00T 0.9500 . ?
C59 C60 1.388(4) . ?
C60 H2AA 0.9500 . ?
C60 C61 1.362(5) . ?
C61 H027 0.9500 . ?
C61 C62 1.379(4) . ?
C62 H6AA 0.9500 . ?
C62 C63 1.380(4) . ?
C63 H00Q 0.9500 . ?
C64 C65 1.382(4) . ?
C64 C69 1.381(4) . ?
C65 H01Y 0.9500 . ?
C65 C66 1.383(4) . ?
C66 H029 0.9500 . ?
C66 C67 1.361(5) . ?
C67 H5AA 0.9500 . ?
C67 C68 1.373(4) . ?
C68 H7AA 0.9500 . ?
C68 C69 1.380(4) . ?
C69 H013 0.9500 . ?
C48A H3AB 0.9800 . ?
C48A H3AC 0.9800 . ?
C48A H3AD 0.9800 . ?
C49A H4AB 0.9800 . ?
C49A H4AC 0.9800 . ?
C49A H4AD 0.9800 . ?
C50A H2AB 0.9800 . ?
C50A H2AC 0.9800 . ?
C50A H2AD 0.9800 . ?
C70 C71 1.372(4) . ?
C70 C75 1.394(4) . ?
C70 B1 1.643(4) . ?
C71 H00V 0.9500 . ?
C71 C72 1.390(4) . ?
C72 H4BA 0.9500 . ?
C72 C73 1.372(5) . ?
C73 H02X 0.9500 . ?
C73 C74 1.369(5) . ?
C74 H6BA 0.9500 . ?
C74 C75 1.372(5) . ?
C75 H02 0.9500 . ?
C76 C77 1.392(4) . ?
C76 C81 1.402(4) . ?
C76 B1 1.646(4) . ?
C77 H025 0.9500 . ?
C77 C78 1.387(5) . ?
C78 H02Y 0.9500 . ?
C78 C79 1.361(5) . ?
C79 H02W 0.9500 . ?
C79 C80 1.349(5) . ?
C80 H023 0.9500 . ?
C80 C81 1.378(4) . ?
C81 H015 0.9500 . ?
C82 C83 1.393(4) . ?
C82 C87 1.401(4) . ?
C82 B1 1.654(4) . ?
C83 H021 0.9500 . ?
C83 C84 1.380(4) . ?
C84 H02Z 0.9500 . ?
C84 C85 1.377(5) . ?
C85 H02V 0.9500 . ?
C85 C86 1.366(5) . ?
C86 H5BA 0.9500 . ?
C86 C87 1.382(4) . ?
C87 H3BA 0.9500 . ?
B1 C88A 1.713(6) . ?
B1 C88 1.581(8) . ?
C88A C89A 1.3900 . ?
C88A C93A 1.3900 . ?
C89A H3AE 0.9500 . ?
C89A C90A 1.3900 . ?
C90A H4AE 0.9500 . ?
C90A C91A 1.3900 . ?
C91A H5AB 0.9500 . ?
C91A C92A 1.3900 . ?
C92A H6AB 0.9500 . ?
C92A C93A 1.3900 . ?
C93A H7AB 0.9500 . ?
C48 H4A 0.9800 . ?
C48 H4C 0.9800 . ?
C48 H4B 0.9800 . ?
C49 H3B 0.9800 . ?
C49 H3A 0.9800 . ?
C49 H3C 0.9800 . ?
C50 H2A 0.9800 . ?
C50 H2B 0.9800 . ?
C50 H2C 0.9800 . ?
C88 C89 1.400(9) . ?
C88 C93 1.445(9) . ?
C89 H02Q 0.9500 . ?
C89 C90 1.381(9) . ?
C90 H02S 0.9500 . ?
C90 C91 1.344(9) . ?
C91 H02R 0.9500 . ?
C91 C92 1.396(9) . ?
C92 H02T 0.9500 . ?
C92 C93 1.414(9) . ?
C93 H02U 0.9500 . ?

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
Co1 Zr1 P1 45.462(14) . . ?
Co1 Zr1 P2 45.596(13) . . ?
Co1 Zr1 P3 45.511(13) . . ?
P2 Zr1 P1 76.716(17) . . ?
P3 Zr1 P1 76.133(17) . . ?
P3 Zr1 P2 76.141(17) . . ?
O1 Zr1 Co1 179.45(5) . . ?
O1 Zr1 P1 134.79(5) . . ?
O1 Zr1 P2 133.85(5) . . ?
O1 Zr1 P3 134.78(5) . . ?
O1 Zr1 N1 102.59(7) . . ?
O1 Zr1 N2 101.78(6) . . ?
O1 Zr1 N3 102.70(7) . . ?
N1 Zr1 Co1 77.60(5) . . ?
N1 Zr1 P1 32.84(5) . . ?
N1 Zr1 P2 96.99(5) . . ?
N1 Zr1 P3 105.93(5) . . ?
N2 Zr1 Co1 77.68(5) . . ?
N2 Zr1 P1 106.62(5) . . ?
N2 Zr1 P2 32.79(5) . . ?
N2 Zr1 P3 96.13(5) . . ?
N2 Zr1 N1 116.32(7) . . ?
N2 Zr1 N3 115.46(7) . . ?
N3 Zr1 Co1 77.66(5) . . ?
N3 Zr1 P1 95.97(5) . . ?
N3 Zr1 P2 106.15(5) . . ?
N3 Zr1 P3 32.93(5) . . ?
N3 Zr1 N1 114.88(7) . . ?
P1 Co1 Zr1 69.753(18) . . ?
P1 Co1 P2 109.29(2) . . ?
P1 Co1 P3 108.36(2) . . ?
P2 Co1 Zr1 69.622(17) . . ?
P3 Co1 Zr1 69.617(18) . . ?
P3 Co1 P2 108.13(2) . . ?
C46 Co1 Zr1 177.95(9) . . ?
C46 Co1 P1 108.24(9) . . ?
C46 Co1 P2 111.05(8) . . ?
C46 Co1 P3 111.72(9) . . ?
Co1 P1 Zr1 64.784(16) . . ?
N1 P1 Zr1 43.53(6) . . ?
N1 P1 Co1 107.15(7) . . ?
N1 P1 C10 109.61(11) . . ?
N1 P1 C13 109.90(11) . . ?
C10 P1 Zr1 114.54(8) . . ?
C10 P1 Co1 109.64(8) . . ?
C10 P1 C13 106.66(11) . . ?
C13 P1 Zr1 136.54(8) . . ?
C13 P1 Co1 113.84(9) . . ?
Co1 P2 Zr1 64.782(16) . . ?
N2 P2 Zr1 43.46(6) . . ?
N2 P2 Co1 107.07(6) . . ?
N2 P2 C25 108.99(11) . . ?
N2 P2 C28 110.96(10) . . ?
C25 P2 Zr1 115.20(9) . . ?
C25 P2 Co1 111.32(8) . . ?
C25 P2 C28 106.67(12) . . ?
C28 P2 Zr1 136.12(8) . . ?
C28 P2 Co1 111.85(8) . . ?
Co1 P3 Zr1 64.873(17) . . ?
N3 P3 Zr1 43.60(6) . . ?
N3 P3 Co1 107.18(6) . . ?
N3 P3 C40 110.44(11) . . ?
N3 P3 C43 109.47(11) . . ?
C40 P3 Zr1 138.12(9) . . ?
C40 P3 Co1 114.47(8) . . ?
C43 P3 Zr1 113.64(8) . . ?
C43 P3 Co1 109.29(8) . . ?
C43 P3 C40 105.93(11) . . ?
C51 O1 Zr1 179.21(15) . . ?
P1 N1 Zr1 103.62(9) . . ?
C1 N1 Zr1 129.40(15) . . ?
C1 N1 P1 126.32(15) . . ?
P2 N2 Zr1 103.75(8) . . ?
C16 N2 Zr1 129.48(14) . . ?
C16 N2 P2 125.75(14) . . ?
P3 N3 Zr1 103.47(9) . . ?
C31 N3 Zr1 128.94(15) . . ?
C31 N3 P3 126.57(15) . . ?
C46 N4 C47 178.0(4) . . ?
C2 C1 N1 120.7(2) . . ?
C8 C1 N1 120.4(2) . . ?
C8 C1 C2 118.7(2) . . ?
C1 C2 C3 123.9(2) . . ?
C4 C2 C1 118.9(3) . . ?
C4 C2 C3 117.2(3) . . ?
C2 C3 H01V 109.5 . . ?
C2 C3 H01W 109.5 . . ?
C2 C3 H01X 109.5 . . ?
H01V C3 H01W 109.5 . . ?
H01V C3 H01X 109.5 . . ?
H01W C3 H01X 109.5 . . ?
C2 C4 H026 118.4 . . ?
C5 C4 C2 123.2(3) . . ?
C5 C4 H026 118.4 . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 C7 117.5(3) . . ?
C7 C5 C6 120.1(4) . . ?
C5 C6 H02N 109.5 . . ?
C5 C6 H02O 109.5 . . ?
C5 C6 H02P 109.5 . . ?
H02N C6 H02O 109.5 . . ?
H02N C6 H02P 109.5 . . ?
H02O C6 H02P 109.5 . . ?
C5 C7 H02G 118.9 . . ?
C5 C7 C8 122.3(3) . . ?
C8 C7 H02G 118.9 . . ?
C1 C8 C9 121.8(3) . . ?
C7 C8 C1 119.3(3) . . ?
C7 C8 C9 119.0(3) . . ?
C8 C9 H8AA 109.5 . . ?
C8 C9 HJ 109.5 . . ?
C8 C9 HK 109.5 . . ?
H8AA C9 HJ 109.5 . . ?
H8AA C9 HK 109.5 . . ?
HJ C9 HK 109.5 . . ?
P1 C10 H00N 105.1 . . ?
C11 C10 P1 111.53(19) . . ?
C11 C10 H00N 105.1 . . ?
C11 C10 C12 109.9(2) . . ?
C12 C10 P1 118.87(19) . . ?
C12 C10 H00N 105.1 . . ?
C10 C11 H3AA 109.5 . . ?
C10 C11 HH 109.5 . . ?
C10 C11 HI 109.5 . . ?
H3AA C11 HH 109.5 . . ?
H3AA C11 HI 109.5 . . ?
HH C11 HI 109.5 . . ?
C10 C12 H02A 109.5 . . ?
C10 C12 H02B 109.5 . . ?
C10 C12 H02C 109.5 . . ?
H02A C12 H02B 109.5 . . ?
H02A C12 H02C 109.5 . . ?
H02B C12 H02C 109.5 . . ?
P1 C13 H00W 105.8 . . ?
C14 C13 P1 113.80(19) . . ?
C14 C13 H00W 105.8 . . ?
C14 C13 C15 108.1(2) . . ?
C15 C13 P1 116.64(19) . . ?
C15 C13 H00W 105.8 . . ?
C13 C14 H1AA 109.5 . . ?
C13 C14 HF 109.5 . . ?
C13 C14 HG 109.5 . . ?
H1AA C14 HF 109.5 . . ?
H1AA C14 HG 109.5 . . ?
HF C14 HG 109.5 . . ?
C13 C15 H01S 109.5 . . ?
C13 C15 H01T 109.5 . . ?
C13 C15 H01U 109.5 . . ?
H01S C15 H01T 109.5 . . ?
H01S C15 H01U 109.5 . . ?
H01T C15 H01U 109.5 . . ?
C17 C16 N2 120.9(2) . . ?
C23 C16 N2 120.16(19) . . ?
C23 C16 C17 118.8(2) . . ?
C16 C17 C18 123.9(2) . . ?
C19 C17 C16 118.8(2) . . ?
C19 C17 C18 117.3(2) . . ?
C17 C18 H00A 109.5 . . ?
C17 C18 H00B 109.5 . . ?
C17 C18 H00C 109.5 . . ?
H00A C18 H00B 109.5 . . ?
H00A C18 H00C 109.5 . . ?
H00B C18 H00C 109.5 . . ?
C17 C19 H00U 118.3 . . ?
C20 C19 C17 123.4(2) . . ?
C20 C19 H00U 118.3 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 C22 117.1(2) . . ?
C22 C20 C21 121.0(3) . . ?
C20 C21 H02H 109.5 . . ?
C20 C21 H02I 109.5 . . ?
C20 C21 H02J 109.5 . . ?
H02H C21 H02I 109.5 . . ?
H02H C21 H02J 109.5 . . ?
H02I C21 H02J 109.5 . . ?
C20 C22 H00R 118.8 . . ?
C20 C22 C23 122.5(2) . . ?
C23 C22 H00R 118.8 . . ?
C16 C23 C24 122.6(2) . . ?
C22 C23 C16 119.1(2) . . ?
C22 C23 C24 118.3(2) . . ?
C23 C24 H01G 109.5 . . ?
C23 C24 H01H 109.5 . . ?
C23 C24 H01I 109.5 . . ?
H01G C24 H01H 109.5 . . ?
H01G C24 H01I 109.5 . . ?
H01H C24 H01I 109.5 . . ?
P2 C25 H00K 105.0 . . ?
C26 C25 P2 113.25(19) . . ?
C26 C25 H00K 105.0 . . ?
C26 C25 C27 109.2(2) . . ?
C27 C25 P2 118.14(18) . . ?
C27 C25 H00K 105.0 . . ?
C25 C26 H02D 109.5 . . ?
C25 C26 H02E 109.5 . . ?
C25 C26 H02F 109.5 . . ?
H02D C26 H02E 109.5 . . ?
H02D C26 H02F 109.5 . . ?
H02E C26 H02F 109.5 . . ?
C25 C27 H 109.5 . . ?
C25 C27 H01Z 109.5 . . ?
C25 C27 HA 109.5 . . ?
H C27 H01Z 109.5 . . ?
H C27 HA 109.5 . . ?
H01Z C27 HA 109.5 . . ?
P2 C28 H00S 105.9 . . ?
C29 C28 P2 112.63(18) . . ?
C29 C28 H00S 105.9 . . ?
C29 C28 C30 107.6(2) . . ?
C30 C28 P2 118.09(18) . . ?
C30 C28 H00S 105.9 . . ?
C28 C29 H9AA 109.5 . . ?
C28 C29 HL 109.5 . . ?
C28 C29 HM 109.5 . . ?
H9AA C29 HL 109.5 . . ?
H9AA C29 HM 109.5 . . ?
HL C29 HM 109.5 . . ?
C28 C30 H0AA 109.5 . . ?
C28 C30 HD 109.5 . . ?
C28 C30 HE 109.5 . . ?
H0AA C30 HD 109.5 . . ?
H0AA C30 HE 109.5 . . ?
HD C30 HE 109.5 . . ?
C32 C31 N3 121.1(2) . . ?
C38 C31 N3 119.8(2) . . ?
C38 C31 C32 118.9(2) . . ?
C31 C32 C33 124.1(2) . . ?
C34 C32 C31 119.0(2) . . ?
C34 C32 C33 116.9(2) . . ?
C32 C33 H01J 109.5 . . ?
C32 C33 H01K 109.5 . . ?
C32 C33 H01L 109.5 . . ?
H01J C33 H01K 109.5 . . ?
H01J C33 H01L 109.5 . . ?
H01K C33 H01L 109.5 . . ?
C32 C34 H0BA 118.7 . . ?
C35 C34 C32 122.7(3) . . ?
C35 C34 H0BA 118.7 . . ?
C34 C35 C36 121.7(3) . . ?
C34 C35 C37 117.7(3) . . ?
C37 C35 C36 120.6(3) . . ?
C35 C36 H02K 109.5 . . ?
C35 C36 H02L 109.5 . . ?
C35 C36 H02M 109.5 . . ?
H02K C36 H02L 109.5 . . ?
H02K C36 H02M 109.5 . . ?
H02L C36 H02M 109.5 . . ?
C35 C37 H2BA 118.6 . . ?
C35 C37 C38 122.8(3) . . ?
C38 C37 H2BA 118.6 . . ?
C31 C38 C39 122.6(2) . . ?
C37 C38 C31 118.8(2) . . ?
C37 C38 C39 118.6(2) . . ?
C38 C39 H01P 109.5 . . ?
C38 C39 H01Q 109.5 . . ?
C38 C39 H01R 109.5 . . ?
H01P C39 H01Q 109.5 . . ?
H01P C39 H01R 109.5 . . ?
H01Q C39 H01R 109.5 . . ?
P3 C40 H00H 106.0 . . ?
C41 C40 P3 112.81(17) . . ?
C41 C40 H00H 106.0 . . ?
C41 C40 C42 108.1(2) . . ?
C42 C40 P3 117.04(17) . . ?
C42 C40 H00H 106.0 . . ?
C40 C41 H01M 109.5 . . ?
C40 C41 H01N 109.5 . . ?
C40 C41 H01O 109.5 . . ?
H01M C41 H01N 109.5 . . ?
H01M C41 H01O 109.5 . . ?
H01N C41 H01O 109.5 . . ?
C40 C42 H01 109.5 . . ?
C40 C42 HB 109.5 . . ?
C40 C42 HC 109.5 . . ?
H01 C42 HB 109.5 . . ?
H01 C42 HC 109.5 . . ?
HB C42 HC 109.5 . . ?
P3 C43 H00G 105.2 . . ?
C44 C43 P3 112.33(18) . . ?
C44 C43 H00G 105.2 . . ?
C45 C43 P3 118.28(18) . . ?
C45 C43 H00G 105.2 . . ?
C45 C43 C44 109.6(2) . . ?
C43 C44 H01A 109.5 . . ?
C43 C44 H01B 109.5 . . ?
C43 C44 H01C 109.5 . . ?
H01A C44 H01B 109.5 . . ?
H01A C44 H01C 109.5 . . ?
H01B C44 H01C 109.5 . . ?
C43 C45 H01D 109.5 . . ?
C43 C45 H01E 109.5 . . ?
C43 C45 H01F 109.5 . . ?
H01D C45 H01E 109.5 . . ?
H01D C45 H01F 109.5 . . ?
H01E C45 H01F 109.5 . . ?
N4 C46 Co1 178.7(3) . . ?
N4 C47 C48A 107.4(5) . . ?
N4 C47 C50A 101.5(5) . . ?
N4 C47 C48 102.4(5) . . ?
N4 C47 C50 103.3(5) . . ?
C48A C47 C50A 104.4(7) . . ?
C49A C47 N4 113.9(6) . . ?
C49A C47 C48A 113.4(8) . . ?
C49A C47 C50A 115.1(8) . . ?
C49 C47 N4 116.4(6) . . ?
C49 C47 C48 112.6(8) . . ?
C49 C47 C50 116.8(8) . . ?
C50 C47 C48 103.5(7) . . ?
O1 C51 C52 108.51(18) . . ?
O1 C51 C58 108.67(18) . . ?
O1 C51 C64 109.23(18) . . ?
C52 C51 C64 109.16(19) . . ?
C58 C51 C52 111.11(19) . . ?
C58 C51 C64 110.11(19) . . ?
C53 C52 C51 123.1(2) . . ?
C53 C52 C57 118.1(2) . . ?
C57 C52 C51 118.8(2) . . ?
C52 C53 H010 119.6 . . ?
C52 C53 C54 120.8(3) . . ?
C54 C53 H010 119.6 . . ?
C53 C54 H4AA 119.7 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H4AA 119.7 . . ?
C54 C55 H1BA 120.3 . . ?
C54 C55 C56 119.5(3) . . ?
C56 C55 H1BA 120.3 . . ?
C55 C56 H022 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H022 119.8 . . ?
C52 C57 C56 120.6(3) . . ?
C52 C57 H016 119.7 . . ?
C56 C57 H016 119.7 . . ?
C59 C58 C51 123.4(2) . . ?
C59 C58 C63 117.9(2) . . ?
C63 C58 C51 118.6(2) . . ?
C58 C59 H00T 119.6 . . ?
C58 C59 C60 120.8(3) . . ?
C60 C59 H00T 119.6 . . ?
C59 C60 H2AA 119.7 . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H2AA 119.7 . . ?
C60 C61 H027 120.2 . . ?
C60 C61 C62 119.6(3) . . ?
C62 C61 H027 120.2 . . ?
C61 C62 H6AA 120.0 . . ?
C61 C62 C63 120.1(3) . . ?
C63 C62 H6AA 120.0 . . ?
C58 C63 H00Q 119.5 . . ?
C62 C63 C58 121.1(3) . . ?
C62 C63 H00Q 119.5 . . ?
C65 C64 C51 123.1(2) . . ?
C69 C64 C51 119.2(2) . . ?
C69 C64 C65 117.6(2) . . ?
C64 C65 H01Y 119.6 . . ?
C64 C65 C66 120.9(3) . . ?
C66 C65 H01Y 119.6 . . ?
C65 C66 H029 119.7 . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H029 119.7 . . ?
C66 C67 H5AA 120.1 . . ?
C66 C67 C68 119.7(3) . . ?
C68 C67 H5AA 120.1 . . ?
C67 C68 H7AA 120.2 . . ?
C67 C68 C69 119.7(3) . . ?
C69 C68 H7AA 120.2 . . ?
C64 C69 H013 119.2 . . ?
C68 C69 C64 121.6(3) . . ?
C68 C69 H013 119.2 . . ?
C47 C48A H3AB 109.5 . . ?
C47 C48A H3AC 109.5 . . ?
C47 C48A H3AD 109.5 . . ?
H3AB C48A H3AC 109.5 . . ?
H3AB C48A H3AD 109.5 . . ?
H3AC C48A H3AD 109.5 . . ?
C47 C49A H4AB 109.5 . . ?
C47 C49A H4AC 109.5 . . ?
C47 C49A H4AD 109.5 . . ?
H4AB C49A H4AC 109.5 . . ?
H4AB C49A H4AD 109.5 . . ?
H4AC C49A H4AD 109.5 . . ?
C47 C50A H2AB 109.5 . . ?
C47 C50A H2AC 109.5 . . ?
C47 C50A H2AD 109.5 . . ?
H2AB C50A H2AC 109.5 . . ?
H2AB C50A H2AD 109.5 . . ?
H2AC C50A H2AD 109.5 . . ?
C71 C70 C75 114.9(3) . . ?
C71 C70 B1 122.8(2) . . ?
C75 C70 B1 122.3(3) . . ?
C70 C71 H00V 118.6 . . ?
C70 C71 C72 122.7(3) . . ?
C72 C71 H00V 118.6 . . ?
C71 C72 H4BA 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H4BA 119.9 . . ?
C72 C73 H02X 120.6 . . ?
C74 C73 C72 118.8(3) . . ?
C74 C73 H02X 120.6 . . ?
C73 C74 H6BA 120.1 . . ?
C73 C74 C75 119.8(3) . . ?
C75 C74 H6BA 120.1 . . ?
C70 C75 H02 118.2 . . ?
C74 C75 C70 123.6(3) . . ?
C74 C75 H02 118.2 . . ?
C77 C76 C81 113.6(3) . . ?
C77 C76 B1 121.7(2) . . ?
C81 C76 B1 124.6(3) . . ?
C76 C77 H025 118.0 . . ?
C78 C77 C76 124.0(3) . . ?
C78 C77 H025 118.0 . . ?
C77 C78 H02Y 120.4 . . ?
C79 C78 C77 119.3(4) . . ?
C79 C78 H02Y 120.4 . . ?
C78 C79 H02W 120.3 . . ?
C80 C79 C78 119.3(3) . . ?
C80 C79 H02W 120.3 . . ?
C79 C80 H023 119.3 . . ?
C79 C80 C81 121.4(3) . . ?
C81 C80 H023 119.3 . . ?
C76 C81 H015 118.8 . . ?
C80 C81 C76 122.4(3) . . ?
C80 C81 H015 118.8 . . ?
C83 C82 C87 114.2(3) . . ?
C83 C82 B1 122.4(3) . . ?
C87 C82 B1 123.1(3) . . ?
C82 C83 H021 118.2 . . ?
C84 C83 C82 123.6(3) . . ?
C84 C83 H021 118.2 . . ?
C83 C84 H02Z 120.1 . . ?
C85 C84 C83 119.8(3) . . ?
C85 C84 H02Z 120.1 . . ?
C84 C85 H02V 120.5 . . ?
C86 C85 C84 119.0(3) . . ?
C86 C85 H02V 120.5 . . ?
C85 C86 H5BA 119.8 . . ?
C85 C86 C87 120.4(3) . . ?
C87 C86 H5BA 119.8 . . ?
C82 C87 H3BA 118.5 . . ?
C86 C87 C82 123.0(3) . . ?
C86 C87 H3BA 118.5 . . ?
C70 B1 C76 109.6(2) . . ?
C70 B1 C82 107.7(2) . . ?
C70 B1 C88A 113.2(4) . . ?
C76 B1 C82 109.0(2) . . ?
C76 B1 C88A 110.5(3) . . ?
C82 B1 C88A 106.6(3) . . ?
C88 B1 C70 107.2(4) . . ?
C88 B1 C76 112.4(4) . . ?
C88 B1 C82 110.8(4) . . ?
C89A C88A B1 116.4(5) . . ?
C89A C88A C93A 120.0 . . ?
C93A C88A B1 123.6(5) . . ?
C88A C89A H3AE 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C90A C89A H3AE 120.0 . . ?
C89A C90A H4AE 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C91A C90A H4AE 120.0 . . ?
C90A C91A H5AB 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A H5AB 120.0 . . ?
C91A C92A H6AB 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C93A C92A H6AB 120.0 . . ?
C88A C93A H7AB 120.0 . . ?
C92A C93A C88A 120.0 . . ?
C92A C93A H7AB 120.0 . . ?
C47 C48 H4A 109.5 . . ?
C47 C48 H4C 109.5 . . ?
C47 C48 H4B 109.5 . . ?
H4A C48 H4C 109.5 . . ?
H4A C48 H4B 109.5 . . ?
H4C C48 H4B 109.5 . . ?
C47 C49 H3B 109.5 . . ?
C47 C49 H3A 109.5 . . ?
C47 C49 H3C 109.5 . . ?
H3B C49 H3A 109.5 . . ?
H3B C49 H3C 109.5 . . ?
H3A C49 H3C 109.5 . . ?
C47 C50 H2A 109.5 . . ?
C47 C50 H2B 109.5 . . ?
C47 C50 H2C 109.5 . . ?
H2A C50 H2B 109.5 . . ?
H2A C50 H2C 109.5 . . ?
H2B C50 H2C 109.5 . . ?
C89 C88 B1 127.5(8) . . ?
C89 C88 C93 111.4(6) . . ?
C93 C88 B1 120.9(7) . . ?
C88 C89 H02Q 116.3 . . ?
C90 C89 C88 127.3(7) . . ?
C90 C89 H02Q 116.3 . . ?
C89 C90 H02S 120.5 . . ?
C91 C90 C89 119.0(7) . . ?
C91 C90 H02S 120.5 . . ?
C90 C91 H02R 119.9 . . ?
C90 C91 C92 120.2(7) . . ?
C92 C91 H02R 119.9 . . ?
C91 C92 H02T 120.1 . . ?
C91 C92 C93 119.7(7) . . ?
C93 C92 H02T 120.1 . . ?
C88 C93 H02U 118.8 . . ?
C92 C93 C88 122.4(7) . . ?
C92 C93 H02U 118.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 308.5 3.1 ?
2 0.179 0.184 0.595 10.3 0.0 ?
3 0.500 0.500 0.500 387.6 27.9 ?
4 0.821 0.816 0.405 10.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, CH2Cl2'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2020658'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H99 Co1 N4 O1 P3 Zr1, 3(C6 H5 F)'
_chemical_formula_sum            'C87 H114 Co F3 N4 O P3 Zr'
_chemical_formula_weight         1531.88
_chemical_absolute_configuration ad
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Zr Zr -2.9673 0.5597 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   20.3878(8)
_cell_length_b                   20.3878(8)
_cell_length_c                   16.4288(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5913.9(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.215
_cell_measurement_theta_min      2.735
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0543 before and 0.0505 after correction. The Ratio of minimum to maximum transmission is 0.9124. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2433
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6299
_reflns_number_total             6510
_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 v8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 3061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.092
_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)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0522
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(F1A)=
 Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(F1)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10A(H10A), C13A(H13A), C10(H10), C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C7A(H7A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A),
 C22A(H22A), C4(H4), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C27A(H27A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C3A(H3AA,H3AB,H3AC), C9A(H9AA,H9AB,
 H9AC), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C14A(H14A,H14B,H14C),
 C15A(H15A,H15B,H15C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C14(H14D,H14E,H14F), C15(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Zr1 Zr 0.666667 0.333333 0.37175(2) 0.01126(7) Uani 1 3 d S T P A .
Co1 Co 0.666667 0.333333 0.53745(3) 0.01598(10) Uani 1 3 d S T P A .
P1 P 0.60656(3) 0.39342(3) 0.49746(3) 0.02475(12) Uani 1 1 d . . . . .
O1 O 0.666667 0.333333 0.25082(15) 0.0158(5) Uani 1 3 d S T P . .
N1 N 0.60618(11) 0.39368(11) 0.39506(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.666667 0.333333 0.72132(19) 0.0227(7) Uani 1 3 d S T P A .
C1 C 0.57436(13) 0.42572(13) 0.34042(12) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.51197(18) 0.48800(19) 0.23119(14) 0.0446(7) Uani 1 1 d . . . . .
C6 C 0.4775(2) 0.5225(2) 0.17641(19) 0.0645(10) Uani 1 1 d . . . . .
H6A H 0.516965 0.561020 0.141554 0.097 Uiso 1 1 calc R U . . .
H6B H 0.454999 0.545998 0.209828 0.097 Uiso 1 1 calc R U . . .
H6C H 0.438172 0.482833 0.142411 0.097 Uiso 1 1 calc R U . . .
C16 C 0.666667 0.333333 0.1627(2) 0.0160(7) Uani 1 3 d S T P A .
C17 C 0.70778(10) 0.41552(10) 0.13237(11) 0.0165(3) Uani 1 1 d . . . . .
C23 C 0.666667 0.333333 0.6502(2) 0.0164(7) Uani 1 3 d S T P . .
C24 C 0.666667 0.333333 0.8094(2) 0.0262(7) Uani 1 3 d S T P . .
C25 C 0.7072(3) 0.4141(2) 0.8375(2) 0.0787(13) Uani 1 1 d . . . . .
H25A H 0.708148 0.415542 0.897144 0.118 Uiso 1 1 calc R U . . .
H25B H 0.680704 0.439758 0.817131 0.118 Uiso 1 1 calc R U . . .
H25C H 0.759177 0.439717 0.816656 0.118 Uiso 1 1 calc R U . . .
C2A C 0.4882(3) 0.3807(2) 0.3267(3) 0.0205(8) Uani 0.500(2) 1 d . . P A 2
C3A C 0.4336(2) 0.3056(3) 0.3636(3) 0.0272(9) Uani 0.500(2) 1 d . . P A 2
H3AA H 0.461164 0.288673 0.398611 0.041 Uiso 0.500(2) 1 calc R U P A 2
H3AB H 0.407919 0.268403 0.320177 0.041 Uiso 0.500(2) 1 calc R U P A 2
H3AC H 0.396007 0.310619 0.396014 0.041 Uiso 0.500(2) 1 calc R U P A 2
C4A C 0.4583(3) 0.4125(3) 0.2737(3) 0.0253(9) Uani 0.500(2) 1 d . . P A 2
H4A H 0.405327 0.387795 0.263825 0.030 Uiso 0.500(2) 1 calc R U P A 2
C7A C 0.5808(3) 0.5135(3) 0.2418(3) 0.0264(9) Uani 0.500(2) 1 d . . P A 2
H7A H 0.614424 0.556950 0.211054 0.032 Uiso 0.500(2) 1 calc R U P A 2
C8A C 0.6136(3) 0.4843(3) 0.2948(3) 0.0224(9) Uani 0.500(2) 1 d . . P A 2
C9A C 0.6986(2) 0.5256(3) 0.3008(3) 0.0269(9) Uani 0.500(2) 1 d . . P A 2
H9AA H 0.714757 0.559265 0.348182 0.040 Uiso 0.500(2) 1 calc R U P A 2
H9AB H 0.720547 0.555515 0.251321 0.040 Uiso 0.500(2) 1 calc R U P A 2
H9AC H 0.715910 0.488794 0.306786 0.040 Uiso 0.500(2) 1 calc R U P A 2
C10A C 0.6730(3) 0.5045(2) 0.5175(3) 0.0262(9) Uani 0.500(2) 1 d . . P A 2
H10A H 0.720865 0.519673 0.486840 0.031 Uiso 0.500(2) 1 calc R U P A 2
C11A C 0.6444(3) 0.5576(3) 0.4871(3) 0.0378(11) Uani 0.500(2) 1 d . . P A 2
H11A H 0.616384 0.537745 0.436081 0.057 Uiso 0.500(2) 1 calc R U P A 2
H11B H 0.687744 0.608339 0.477671 0.057 Uiso 0.500(2) 1 calc R U P A 2
H11C H 0.611001 0.560358 0.528108 0.057 Uiso 0.500(2) 1 calc R U P A 2
C12A C 0.6963(4) 0.5224(3) 0.6065(3) 0.0451(15) Uani 0.500(2) 1 d . . P A 2
H12A H 0.653984 0.519193 0.638093 0.068 Uiso 0.500(2) 1 calc R U P A 2
H12B H 0.739999 0.573662 0.610874 0.068 Uiso 0.500(2) 1 calc R U P A 2
H12C H 0.709826 0.485837 0.627875 0.068 Uiso 0.500(2) 1 calc R U P A 2
C13A C 0.5192(3) 0.3708(3) 0.5466(3) 0.0259(9) Uani 0.500(2) 1 d . . P A 2
H13A H 0.482588 0.317850 0.528874 0.031 Uiso 0.500(2) 1 calc R U P A 2
C14A C 0.4804(3) 0.4167(3) 0.5252(3) 0.0344(11) Uani 0.500(2) 1 d . . P A 2
H14A H 0.502743 0.463228 0.557723 0.052 Uiso 0.500(2) 1 calc R U P A 2
H14B H 0.426129 0.386424 0.537063 0.052 Uiso 0.500(2) 1 calc R U P A 2
H14C H 0.487635 0.429735 0.467231 0.052 Uiso 0.500(2) 1 calc R U P A 2
C15A C 0.5212(3) 0.3666(4) 0.6402(3) 0.0398(13) Uani 0.500(2) 1 d . . P A 2
H15A H 0.543807 0.335855 0.655947 0.060 Uiso 0.500(2) 1 calc R U P A 2
H15B H 0.469524 0.343459 0.661613 0.060 Uiso 0.500(2) 1 calc R U P A 2
H15C H 0.551607 0.417785 0.662405 0.060 Uiso 0.500(2) 1 calc R U P A 2
C18A C 0.6804(2) 0.4427(2) 0.0730(3) 0.0243(8) Uani 0.500(2) 1 d . . P A 2
H18A H 0.631871 0.410266 0.050257 0.029 Uiso 0.500(2) 1 calc R U P A 2
C19A C 0.7225(3) 0.5171(3) 0.0454(3) 0.0308(10) Uani 0.500(2) 1 d . . P A 2
H19A H 0.701474 0.535328 0.005862 0.037 Uiso 0.500(2) 1 calc R U P A 2
C20A C 0.7943(5) 0.5643(5) 0.0750(6) 0.0231(15) Uani 0.500(2) 1 d . . P A 2
H20A H 0.823166 0.614668 0.055159 0.028 Uiso 0.500(2) 1 calc R U P A 2
C21A C 0.8238(2) 0.5382(2) 0.1331(3) 0.0257(9) Uani 0.500(2) 1 d . . P A 2
H21A H 0.873226 0.570763 0.153880 0.031 Uiso 0.500(2) 1 calc R U P A 2
C22A C 0.7821(2) 0.4648(2) 0.1617(2) 0.0213(8) Uani 0.500(2) 1 d . . P A 2
H22A H 0.803480 0.447099 0.201494 0.026 Uiso 0.500(2) 1 calc R U P A 2
F1 F 0.7497(3) 0.6830(3) 0.6848(4) 0.0968(17) Uani 0.500(2) 1 d . . P A 1
C2 C 0.5156(3) 0.3866(3) 0.2950(3) 0.0222(9) Uani 0.500(2) 1 d . . P A 1
C3 C 0.4745(3) 0.3015(3) 0.3007(3) 0.0271(9) Uani 0.500(2) 1 d . . P A 1
H3A H 0.511410 0.284363 0.307199 0.041 Uiso 0.500(2) 1 calc R U P A 1
H3B H 0.445096 0.279625 0.250934 0.041 Uiso 0.500(2) 1 calc R U P A 1
H3C H 0.440396 0.285084 0.347729 0.041 Uiso 0.500(2) 1 calc R U P A 1
C4 C 0.4867(3) 0.4194(3) 0.2417(3) 0.0269(9) Uani 0.500(2) 1 d . . P A 1
H4 H 0.443570 0.385752 0.210531 0.032 Uiso 0.500(2) 1 calc R U P A 1
C7 C 0.5874(3) 0.5417(3) 0.2739(3) 0.0265(9) Uani 0.500(2) 1 d . . P A 1
H7 H 0.611946 0.594735 0.264471 0.032 Uiso 0.500(2) 1 calc R U P A 1
C8 C 0.6191(3) 0.5116(3) 0.3267(3) 0.0208(8) Uani 0.500(2) 1 d . . P A 1
C9 C 0.6943(3) 0.5663(2) 0.3637(3) 0.0275(9) Uani 0.500(2) 1 d . . P A 1
H9A H 0.689083 0.603633 0.396486 0.041 Uiso 0.500(2) 1 calc R U P A 1
H9B H 0.731427 0.592360 0.320350 0.041 Uiso 0.500(2) 1 calc R U P A 1
H9C H 0.711402 0.538731 0.398426 0.041 Uiso 0.500(2) 1 calc R U P A 1
C10 C 0.6290(3) 0.4807(3) 0.5467(3) 0.0257(9) Uani 0.500(2) 1 d . . P A 1
H10 H 0.681904 0.517351 0.529090 0.031 Uiso 0.500(2) 1 calc R U P A 1
C11 C 0.5830(3) 0.5196(3) 0.5249(3) 0.0340(11) Uani 0.500(2) 1 d . . P A 1
H11D H 0.569749 0.511914 0.466941 0.051 Uiso 0.500(2) 1 calc R U P A 1
H11E H 0.613401 0.573937 0.536220 0.051 Uiso 0.500(2) 1 calc R U P A 1
H11F H 0.536580 0.497581 0.557551 0.051 Uiso 0.500(2) 1 calc R U P A 1
C12 C 0.6331(4) 0.4787(3) 0.6403(3) 0.0394(13) Uani 0.500(2) 1 d . . P A 1
H12D H 0.581717 0.450009 0.662629 0.059 Uiso 0.500(2) 1 calc R U P A 1
H12E H 0.658059 0.530485 0.661620 0.059 Uiso 0.500(2) 1 calc R U P A 1
H12F H 0.662040 0.454182 0.656136 0.059 Uiso 0.500(2) 1 calc R U P A 1
C13 C 0.4955(2) 0.3271(3) 0.5173(3) 0.0258(9) Uani 0.500(2) 1 d . . P A 1
H13 H 0.480342 0.279323 0.486445 0.031 Uiso 0.500(2) 1 calc R U P A 1
C14 C 0.4422(3) 0.3557(3) 0.4871(3) 0.0387(12) Uani 0.500(2) 1 d . . P A 1
H14D H 0.442948 0.392416 0.526055 0.058 Uiso 0.500(2) 1 calc R U P A 1
H14E H 0.390546 0.312744 0.482306 0.058 Uiso 0.500(2) 1 calc R U P A 1
H14F H 0.459499 0.379915 0.433818 0.058 Uiso 0.500(2) 1 calc R U P A 1
C15 C 0.4774(3) 0.3034(4) 0.6067(3) 0.0458(15) Uani 0.500(2) 1 d . . P A 1
H15D H 0.425894 0.260094 0.610939 0.069 Uiso 0.500(2) 1 calc R U P A 1
H15E H 0.481166 0.345839 0.638507 0.069 Uiso 0.500(2) 1 calc R U P A 1
H15F H 0.513542 0.289224 0.627766 0.069 Uiso 0.500(2) 1 calc R U P A 1
C18 C 0.7623(2) 0.4428(2) 0.0731(3) 0.0252(8) Uani 0.500(2) 1 d . . P A 1
H18 H 0.778529 0.410388 0.050450 0.030 Uiso 0.500(2) 1 calc R U P A 1
C19 C 0.7945(3) 0.5172(3) 0.0454(3) 0.0306(10) Uani 0.500(2) 1 d . . P A 1
H19 H 0.833048 0.535084 0.005093 0.037 Uiso 0.500(2) 1 calc R U P A 1
C20 C 0.7707(4) 0.5653(5) 0.0761(6) 0.0231(15) Uani 0.500(2) 1 d . . P A 1
H20 H 0.793229 0.616255 0.057746 0.028 Uiso 0.500(2) 1 calc R U P A 1
C21 C 0.7144(3) 0.5382(2) 0.1330(3) 0.0264(9) Uani 0.500(2) 1 d . . P A 1
H21 H 0.696696 0.570198 0.153167 0.032 Uiso 0.500(2) 1 calc R U P A 1
C22 C 0.6827(2) 0.4648(2) 0.1619(2) 0.0210(8) Uani 0.500(2) 1 d . . P A 1
H22 H 0.643820 0.447230 0.201788 0.025 Uiso 0.500(2) 1 calc R U P A 1
C26 C 0.8064(5) 0.7041(4) 0.6322(5) 0.0613(18) Uani 0.500(2) 1 d . . P A 1
C27 C 0.7881(5) 0.6899(4) 0.5516(5) 0.076(3) Uani 0.500(2) 1 d . . P A 1
H27 H 0.736736 0.665663 0.534417 0.091 Uiso 0.500(2) 1 calc R U P A 1
C28 C 0.8459(14) 0.7118(13) 0.4960(12) 0.087(8) Uani 0.500(2) 1 d . . P A 1
H28 H 0.835401 0.703313 0.439468 0.104 Uiso 0.500(2) 1 calc R U P A 1
C29 C 0.9189(7) 0.7461(5) 0.5243(6) 0.083(3) Uani 0.500(2) 1 d . . P A 1
H29 H 0.959083 0.761314 0.486299 0.100 Uiso 0.500(2) 1 calc R U P A 1
C30 C 0.9359(5) 0.7591(4) 0.6052(5) 0.067(2) Uani 0.500(2) 1 d . . P A 1
H30 H 0.987020 0.783713 0.623228 0.081 Uiso 0.500(2) 1 calc R U P A 1
C31 C 0.8768(15) 0.7356(13) 0.6604(13) 0.069(8) Uani 0.500(2) 1 d . . P A 1
H31 H 0.886483 0.742060 0.717278 0.082 Uiso 0.500(2) 1 calc R U P A 1
F1A F 0.3169(3) 0.2505(3) 0.6847(4) 0.0967(17) Uani 0.500(2) 1 d . . P A 2
C26A C 0.2960(4) 0.1937(5) 0.6317(5) 0.0597(18) Uani 0.500(2) 1 d . . P A 2
C27A C 0.2605(11) 0.1218(15) 0.6608(12) 0.059(6) Uani 0.500(2) 1 d . . P A 2
H27A H 0.249614 0.111631 0.717107 0.070 Uiso 0.500(2) 1 calc R U P A 2
C28A C 0.2407(4) 0.0640(5) 0.6055(5) 0.067(2) Uani 0.500(2) 1 d . . P A 2
H28A H 0.218134 0.012979 0.623407 0.081 Uiso 0.500(2) 1 calc R U P A 2
C29A C 0.2540(5) 0.0811(6) 0.5244(5) 0.082(3) Uani 0.500(2) 1 d . . P A 2
H29A H 0.238559 0.041271 0.485940 0.099 Uiso 0.500(2) 1 calc R U P A 2
C30A C 0.2889(13) 0.1543(14) 0.4977(10) 0.081(8) Uani 0.500(2) 1 d . . P A 2
H30A H 0.298635 0.164969 0.441304 0.097 Uiso 0.500(2) 1 calc R U P A 2
C31A C 0.3098(4) 0.2116(5) 0.5514(5) 0.073(2) Uani 0.500(2) 1 d . . P A 2
H31A H 0.333281 0.262788 0.533584 0.088 Uiso 0.500(2) 1 calc R U 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
Zr1 Co1 2.7223(5) . ?
Zr1 P1 2.9612(5) 2_655 ?
Zr1 P1 2.9612(5) 3_665 ?
Zr1 P1 2.9612(5) . ?
Zr1 O1 1.987(2) . ?
Zr1 N1 2.1676(16) . ?
Zr1 N1 2.1676(16) 3_665 ?
Zr1 N1 2.1676(16) 2_655 ?
Co1 P1 2.2215(5) . ?
Co1 P1 2.2214(5) 3_665 ?
Co1 P1 2.2214(5) 2_655 ?
Co1 C23 1.853(4) . ?
P1 N1 1.6824(17) . ?
P1 C10A 2.001(4) . ?
P1 C13A 1.793(4) . ?
P1 C10 1.793(4) . ?
P1 C13 2.000(4) . ?
O1 C16 1.447(4) . ?
N1 C1 1.441(2) . ?
N2 C23 1.168(5) . ?
N2 C24 1.447(4) . ?
C1 C2A 1.538(5) . ?
C1 C8A 1.293(5) . ?
C1 C2 1.293(5) . ?
C1 C8 1.534(5) . ?
C5 C6 1.515(3) . ?
C5 C4A 1.539(6) . ?
C5 C7A 1.242(6) . ?
C5 C4 1.238(6) . ?
C5 C7 1.540(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 C17 1.534(2) 2_655 ?
C16 C17 1.534(2) . ?
C16 C17 1.534(2) 3_665 ?
C17 C18A 1.371(4) . ?
C17 C22A 1.420(4) . ?
C17 C18 1.369(4) . ?
C17 C22 1.422(4) . ?
C24 C25 1.499(4) 3_665 ?
C24 C25 1.499(4) . ?
C24 C25 1.498(4) 2_655 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2A C3A 1.499(7) . ?
C2A C4A 1.395(6) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(6) . ?
C8A C9A 1.505(6) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C11A 1.547(6) . ?
C10A C12A 1.524(7) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.539(6) . ?
C13A C15A 1.541(6) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.392(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.377(10) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.371(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(6) . ?
C22A H22A 0.9500 . ?
F1 C26 1.331(10) . ?
C2 C3 1.506(6) . ?
C2 C4 1.398(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 C9 1.501(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.542(6) . ?
C10 C12 1.542(6) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.549(7) . ?
C13 C15 1.532(7) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(6) . ?
C22 H22 0.9500 . ?
C26 C27 1.366(11) . ?
C26 C31 1.33(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(3) . ?
C31 H31 0.9500 . ?
F1A C26A 1.337(10) . ?
C26A C27A 1.36(3) . ?
C26A C31A 1.361(11) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.38(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.370(11) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.36(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.35(3) . ?
C31A H31A 0.9500 . ?

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
Co1 Zr1 P1 45.777(11) . 2_655 ?
Co1 Zr1 P1 45.777(11) . . ?
Co1 Zr1 P1 45.777(11) . 3_665 ?
P1 Zr1 P1 76.723(17) 3_665 . ?
P1 Zr1 P1 76.723(17) 3_665 2_655 ?
P1 Zr1 P1 76.724(17) 2_655 . ?
O1 Zr1 Co1 180.0 . . ?
O1 Zr1 P1 134.223(11) . 2_655 ?
O1 Zr1 P1 134.223(11) . . ?
O1 Zr1 P1 134.223(11) . 3_665 ?
O1 Zr1 N1 100.17(4) . 2_655 ?
O1 Zr1 N1 100.18(4) . . ?
O1 Zr1 N1 100.17(4) . 3_665 ?
N1 Zr1 Co1 79.82(4) . . ?
N1 Zr1 Co1 79.83(4) 2_655 . ?
N1 Zr1 Co1 79.83(4) 3_665 . ?
N1 Zr1 P1 103.25(5) . 2_655 ?
N1 Zr1 P1 103.29(5) 3_665 2_655 ?
N1 Zr1 P1 103.29(5) 2_655 . ?
N1 Zr1 P1 103.24(5) 3_665 . ?
N1 Zr1 P1 103.25(5) 2_655 3_665 ?
N1 Zr1 P1 34.05(4) 2_655 2_655 ?
N1 Zr1 P1 34.05(4) . . ?
N1 Zr1 P1 34.05(4) 3_665 3_665 ?
N1 Zr1 P1 103.29(5) . 3_665 ?
N1 Zr1 N1 116.95(3) 3_665 . ?
N1 Zr1 N1 116.95(3) 2_655 . ?
N1 Zr1 N1 116.95(3) 3_665 2_655 ?
P1 Co1 Zr1 72.797(18) 3_665 . ?
P1 Co1 Zr1 72.797(18) 2_655 . ?
P1 Co1 Zr1 72.797(18) . . ?
P1 Co1 P1 111.642(16) 2_655 . ?
P1 Co1 P1 111.641(16) 2_655 3_665 ?
P1 Co1 P1 111.640(16) 3_665 . ?
C23 Co1 Zr1 180.0 . . ?
C23 Co1 P1 107.203(18) . 3_665 ?
C23 Co1 P1 107.203(18) . 2_655 ?
C23 Co1 P1 107.203(18) . . ?
Co1 P1 Zr1 61.425(17) . . ?
N1 P1 Zr1 46.17(5) . . ?
N1 P1 Co1 107.59(6) . . ?
N1 P1 C10A 99.37(15) . . ?
N1 P1 C13A 116.44(16) . . ?
N1 P1 C10 116.54(16) . . ?
N1 P1 C13 99.18(15) . . ?
C10A P1 Zr1 113.39(15) . . ?
C10A P1 Co1 109.11(13) . . ?
C13A P1 Zr1 140.41(17) . . ?
C13A P1 Co1 118.40(15) . . ?
C13A P1 C10A 103.9(2) . . ?
C10 P1 Zr1 140.55(17) . . ?
C10 P1 Co1 118.48(15) . . ?
C10 P1 C13 103.8(2) . . ?
C13 P1 Zr1 113.37(14) . . ?
C13 P1 Co1 109.22(13) . . ?
C16 O1 Zr1 180.0 . . ?
P1 N1 Zr1 99.79(8) . . ?
C1 N1 Zr1 131.30(13) . . ?
C1 N1 P1 128.91(13) . . ?
C23 N2 C24 180.0 . . ?
N1 C1 C2A 117.3(2) . . ?
N1 C1 C8 117.6(2) . . ?
C8A C1 N1 124.7(3) . . ?
C8A C1 C2A 117.4(3) . . ?
C2 C1 N1 124.6(3) . . ?
C2 C1 C8 117.3(3) . . ?
C6 C5 C4A 118.1(3) . . ?
C6 C5 C7 118.1(3) . . ?
C7A C5 C6 125.4(4) . . ?
C7A C5 C4A 116.4(3) . . ?
C4 C5 C6 125.5(4) . . ?
C4 C5 C7 116.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C16 C17 108.97(13) . . ?
O1 C16 C17 108.97(13) . 2_655 ?
O1 C16 C17 108.97(13) . 3_665 ?
C17 C16 C17 109.97(13) 3_665 . ?
C17 C16 C17 109.97(13) 2_655 . ?
C17 C16 C17 109.97(13) 3_665 2_655 ?
C18A C17 C16 124.2(2) . . ?
C18A C17 C22A 117.5(3) . . ?
C22A C17 C16 118.0(2) . . ?
C18 C17 C16 124.3(2) . . ?
C18 C17 C22 117.5(3) . . ?
C22 C17 C16 117.9(2) . . ?
N2 C23 Co1 180.0 . . ?
N2 C24 C25 107.9(2) . 3_665 ?
N2 C24 C25 108.0(2) . . ?
N2 C24 C25 108.0(2) . 2_655 ?
C25 C24 C25 110.95(19) 3_665 . ?
C25 C24 C25 110.95(19) 2_655 . ?
C25 C24 C25 110.95(19) 3_665 2_655 ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3A C2A C1 126.4(3) . . ?
C4A C2A C1 116.6(4) . . ?
C4A C2A C3A 117.0(4) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C5 C4A H4A 120.3 . . ?
C2A C4A C5 119.4(4) . . ?
C2A C4A H4A 120.3 . . ?
C5 C7A H7A 116.9 . . ?
C5 C7A C8A 126.1(4) . . ?
C8A C7A H7A 116.9 . . ?
C1 C8A C7A 123.2(4) . . ?
C1 C8A C9A 119.1(4) . . ?
C7A C8A C9A 117.7(4) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P1 C10A H10A 105.7 . . ?
C11A C10A P1 117.4(3) . . ?
C11A C10A H10A 105.7 . . ?
C12A C10A P1 112.5(3) . . ?
C12A C10A H10A 105.7 . . ?
C12A C10A C11A 108.9(4) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
P1 C13A H13A 104.9 . . ?
C14A C13A P1 119.2(3) . . ?
C14A C13A H13A 104.9 . . ?
C14A C13A C15A 107.3(4) . . ?
C15A C13A P1 114.4(3) . . ?
C15A C13A H13A 104.9 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17 C18A H18A 119.4 . . ?
C17 C18A C19A 121.3(4) . . ?
C19A C18A H18A 119.4 . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A C18A 120.4(5) . . ?
C20A C19A H19A 119.8 . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A C19A 119.6(7) . . ?
C21A C20A H20A 120.2 . . ?
C20A C21A H21A 119.8 . . ?
C20A C21A C22A 120.4(5) . . ?
C22A C21A H21A 119.8 . . ?
C17 C22A H22A 119.6 . . ?
C21A C22A C17 120.7(3) . . ?
C21A C22A H22A 119.6 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 C4 123.2(4) . . ?
C4 C2 C3 117.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 126.2(4) . . ?
C5 C4 H4 116.9 . . ?
C2 C4 H4 116.9 . . ?
C5 C7 H7 120.4 . . ?
C8 C7 C5 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C1 116.8(4) . . ?
C7 C8 C9 116.8(4) . . ?
C9 C8 C1 126.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 104.8 . . ?
C11 C10 P1 119.1(3) . . ?
C11 C10 H10 104.8 . . ?
C12 C10 P1 114.4(3) . . ?
C12 C10 H10 104.8 . . ?
C12 C10 C11 107.5(4) . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
P1 C13 H13 105.7 . . ?
C14 C13 P1 117.6(3) . . ?
C14 C13 H13 105.7 . . ?
C15 C13 P1 112.5(3) . . ?
C15 C13 H13 105.7 . . ?
C15 C13 C14 108.7(4) . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
F1 C26 C27 117.3(8) . . ?
C31 C26 F1 118.9(12) . . ?
C31 C26 C27 123.8(13) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.3(11) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(14) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.3(13) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.5(12) . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 118.7(16) . . ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
F1A C26A C27A 118.3(11) . . ?
F1A C26A C31A 117.7(8) . . ?
C27A C26A C31A 124.0(12) . . ?
C26A C27A H27A 121.3 . . ?
C26A C27A C28A 117.5(16) . . ?
C28A C27A H27A 121.3 . . ?
C27A C28A H28A 120.4 . . ?
C29A C28A C27A 119.2(12) . . ?
C29A C28A H28A 120.4 . . ?
C28A C29A H29A 119.4 . . ?
C30A C29A C28A 121.3(12) . . ?
C30A C29A H29A 119.4 . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A C29A 120.2(13) . . ?
C31A C30A H30A 119.9 . . ?
C26A C31A H31A 121.1 . . ?
C30A C31A C26A 117.8(10) . . ?
C30A C31A H31A 121.1 . . ?

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
Zr1 P1 N1 C1 -179.8(3) . . . . ?
Zr1 P1 C13A C14A -107.0(4) . . . . ?
Zr1 P1 C13A C15A 124.3(4) . . . . ?
Zr1 P1 C10 C11 106.6(4) . . . . ?
Zr1 P1 C10 C12 -124.3(4) . . . . ?
Zr1 N1 C1 C2A 101.8(3) . . . . ?
Zr1 N1 C1 C8A -69.3(4) . . . . ?
Zr1 N1 C1 C2 69.9(4) . . . . ?
Zr1 N1 C1 C8 -101.6(3) . . . . ?
Co1 P1 N1 Zr1 -0.05(9) . . . . ?
Co1 P1 N1 C1 -179.86(18) . . . . ?
Co1 P1 C13A C14A 174.5(3) . . . . ?
Co1 P1 C13A C15A 45.8(5) . . . . ?
Co1 P1 C10 C11 -174.8(3) . . . . ?
Co1 P1 C10 C12 -45.7(4) . . . . ?
P1 N1 C1 C2A -78.5(3) . . . . ?
P1 N1 C1 C8A 110.5(4) . . . . ?
P1 N1 C1 C2 -110.4(4) . . . . ?
P1 N1 C1 C8 78.2(3) . . . . ?
O1 C16 C17 C18A -132.5(3) . . . . ?
O1 C16 C17 C22A 53.9(2) . . . . ?
O1 C16 C17 C18 132.5(3) . . . . ?
O1 C16 C17 C22 -53.8(2) . . . . ?
N1 P1 C13A C14A -54.7(4) . . . . ?
N1 P1 C13A C15A 176.5(3) . . . . ?
N1 P1 C10 C11 54.3(4) . . . . ?
N1 P1 C10 C12 -176.6(3) . . . . ?
N1 C1 C2A C3A -1.1(5) . . . . ?
N1 C1 C2A C4A 180.0(3) . . . . ?
N1 C1 C8A C7A 179.4(4) . . . . ?
N1 C1 C8A C9A -3.3(6) . . . . ?
N1 C1 C2 C3 2.6(6) . . . . ?
N1 C1 C2 C4 -179.1(4) . . . . ?
N1 C1 C8 C7 -179.7(3) . . . . ?
N1 C1 C8 C9 1.1(5) . . . . ?
C1 C2A C4A C5 1.4(6) . . . . ?
C1 C2 C4 C5 -0.5(9) . . . . ?
C5 C7A C8A C1 -0.4(9) . . . . ?
C5 C7A C8A C9A -177.8(5) . . . . ?
C5 C7 C8 C1 -1.9(6) . . . . ?
C5 C7 C8 C9 177.4(4) . . . . ?
C6 C5 C4A C2A -177.8(4) . . . . ?
C6 C5 C7A C8A 177.0(5) . . . . ?
C6 C5 C4 C2 -176.6(5) . . . . ?
C6 C5 C7 C8 178.0(4) . . . . ?
C16 C17 C18A C19A -176.7(3) . . . . ?
C16 C17 C22A C21A 176.2(3) . . . . ?
C16 C17 C18 C19 176.5(3) . . . . ?
C16 C17 C22 C21 -176.0(3) . . . . ?
C17 C16 C17 C18A 108.1(3) 3_665 . . . ?
C17 C16 C17 C18A -13.2(4) 2_655 . . . ?
C17 C16 C17 C22A -65.5(3) 3_665 . . . ?
C17 C16 C17 C22A 173.3(2) 2_655 . . . ?
C17 C16 C17 C18 13.1(4) 3_665 . . . ?
C17 C16 C17 C18 -108.1(3) 2_655 . . . ?
C17 C16 C17 C22 65.5(3) 2_655 . . . ?
C17 C16 C17 C22 -173.2(2) 3_665 . . . ?
C17 C18A C19A C20A 2.7(8) . . . . ?
C17 C18 C19 C20 -1.4(8) . . . . ?
C2A C1 C8A C7A 8.3(7) . . . . ?
C2A C1 C8A C9A -174.3(4) . . . . ?
C3A C2A C4A C5 -177.5(4) . . . . ?
C4A C5 C7A C8A -6.9(8) . . . . ?
C7A C5 C4A C2A 5.8(6) . . . . ?
C8A C1 C2A C3A 170.6(5) . . . . ?
C8A C1 C2A C4A -8.3(6) . . . . ?
C10A P1 N1 Zr1 113.55(15) . . . . ?
C10A P1 N1 C1 -66.3(2) . . . . ?
C10A P1 C13A C14A 53.4(4) . . . . ?
C10A P1 C13A C15A -75.4(4) . . . . ?
C13A P1 N1 Zr1 -135.69(19) . . . . ?
C13A P1 N1 C1 44.5(3) . . . . ?
C18A C17 C22A C21A 2.2(5) . . . . ?
C18A C19A C20A C21A -1.3(10) . . . . ?
C19A C20A C21A C22A 0.4(10) . . . . ?
C20A C21A C22A C17 -0.9(7) . . . . ?
C22A C17 C18A C19A -3.1(5) . . . . ?
F1 C26 C27 C28 179.5(14) . . . . ?
F1 C26 C31 C30 -178.5(12) . . . . ?
C2 C1 C8 C7 8.2(6) . . . . ?
C2 C1 C8 C9 -171.0(5) . . . . ?
C3 C2 C4 C5 177.8(5) . . . . ?
C4 C5 C7 C8 -5.6(6) . . . . ?
C7 C5 C4 C2 7.3(8) . . . . ?
C8 C1 C2 C3 174.1(4) . . . . ?
C8 C1 C2 C4 -7.6(7) . . . . ?
C10 P1 N1 Zr1 135.80(19) . . . . ?
C10 P1 N1 C1 -44.0(3) . . . . ?
C13 P1 N1 Zr1 -113.69(15) . . . . ?
C13 P1 N1 C1 66.5(2) . . . . ?
C13 P1 C10 C11 -53.5(4) . . . . ?
C13 P1 C10 C12 75.6(4) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 -1.0(10) . . . . ?
C19 C20 C21 C22 1.9(10) . . . . ?
C20 C21 C22 C17 -0.4(7) . . . . ?
C22 C17 C18 C19 2.8(5) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C26 C31 C30 3(3) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C26 -2(2) . . . . ?
C31 C26 C27 C28 -2(2) . . . . ?
F1A C26A C27A C28A -178.7(10) . . . . ?
F1A C26A C31A C30A 179.8(13) . . . . ?
C26A C27A C28A C29A -3.3(19) . . . . ?
C27A C26A C31A C30A -2.3(18) . . . . ?
C27A C28A C29A C30A 3(2) . . . . ?
C28A C29A C30A C31A -1(3) . . . . ?
C29A C30A C31A C26A 1(3) . . . . ?
C31A C26A C27A C28A 3.4(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, fluorobenzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2020657'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_method           'APEX3 v2017.3-0'
_chemical_name_systematic        ?
_chemical_name_common            3HZ_092
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H192 Co2 N8 Na2 O2 P6 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2190.80

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7918(6)
_cell_length_b                   16.3859(6)
_cell_length_c                   24.0430(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.390(2)
_cell_angle_gamma                90
_cell_volume                     6052.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9665
_cell_measurement_theta_min      2.2948
_cell_measurement_theta_max      29.1542
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.447
_exptl_crystal_size_min          0.289
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2340

_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS V2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.85

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            73851
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_full        29.61
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             17018
_reflns_number_gt                12442
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1058
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         17018
_refine_ls_number_parameters     630
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+3.4786P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT, VERSION 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.68016(2) 0.53216(2) 0.61048(2) 0.01657(5) Uani d . . . 1.0 . .
Co Co1 0.82466(2) 0.56467(2) 0.70113(2) 0.01724(7) Uani d . . . 1.0 . .
P P1 0.74440(3) 0.67850(3) 0.68005(2) 0.01809(11) Uani d . . . 1.0 . .
P P2 0.74808(3) 0.45988(3) 0.72431(2) 0.01896(11) Uani d . . . 1.0 . .
P P3 0.87172(3) 0.52922(3) 0.62326(2) 0.01696(11) Uani d . . . 1.0 . .
Na Na1 0.44933(8) 0.55887(10) 0.53008(5) 0.0451(4) Uani d . P . 0.808(3) A 1
Na Na1A 0.4407(6) 0.4908(7) 0.5410(4) 0.0451(4) Uani d . P . 0.119(2) A 2
Na Na1B 0.4926(9) 0.5890(10) 0.4805(6) 0.0451(4) Uani d . P . 0.072(2) A 3
O O1 0.58378(10) 0.51109(10) 0.55133(6) 0.0251(3) Uani d . . . 1.0 . .
N N1 0.64689(11) 0.65175(11) 0.63731(7) 0.0194(4) Uani d . . . 1.0 . .
N N2 0.66912(11) 0.43258(11) 0.66682(7) 0.0195(4) Uani d . . . 1.0 . .
N N3 0.78459(11) 0.52437(11) 0.56636(7) 0.0183(3) Uani d . . . 1.0 . .
N N4 0.98857(14) 0.57955(17) 0.79160(9) 0.0462(6) Uani d . . . 1.0 . .
C C1 0.92428(14) 0.57799(14) 0.75540(9) 0.0241(5) Uani d . . . 1.0 . .
C C2 1.06060(16) 0.60771(16) 0.83418(10) 0.0350(6) Uani d . . . 1.0 . .
C C3 1.0369(3) 0.5976(4) 0.89134(15) 0.1078(18) Uani d . . . 1.0 . .
H H3A 0.980964 0.624373 0.890087 0.162 Uiso calc U . R 1.0 . .
H H3B 1.082069 0.622476 0.921445 0.162 Uiso calc U . R 1.0 . .
H H3C 1.032197 0.539368 0.899476 0.162 Uiso calc U . R 1.0 . .
C C4 1.1403(2) 0.5623(2) 0.82915(19) 0.0787(13) Uani d . . . 1.0 . .
H H4A 1.132665 0.504107 0.836011 0.118 Uiso calc U . R 1.0 . .
H H4B 1.190572 0.583146 0.857456 0.118 Uiso calc U . R 1.0 . .
H H4C 1.149963 0.569824 0.79066 0.118 Uiso calc U . R 1.0 . .
C C5 1.0726(2) 0.6971(2) 0.8241(2) 0.0945(16) Uani d . . . 1.0 . .
H H5A 1.094238 0.704024 0.789311 0.142 Uiso calc U . R 1.0 . .
H H5B 1.114611 0.720152 0.856754 0.142 Uiso calc U . R 1.0 . .
H H5C 1.016641 0.725242 0.819497 0.142 Uiso calc U . R 1.0 . .
C C6 0.72490(14) 0.73013(14) 0.74556(9) 0.0234(4) Uani d . . . 1.0 . .
H H6 0.686295 0.692462 0.761186 0.028 Uiso calc U . R 1.0 . .
C C7 0.80747(16) 0.73977(16) 0.79322(9) 0.0312(5) Uani d . . . 1.0 . .
H H7A 0.838033 0.687356 0.799855 0.047 Uiso calc U . R 1.0 . .
H H7B 0.79165 0.757485 0.828405 0.047 Uiso calc U . R 1.0 . .
H H7C 0.845555 0.780638 0.781877 0.047 Uiso calc U . R 1.0 . .
C C8 0.67691(16) 0.81216(14) 0.73650(10) 0.0309(5) Uani d . . . 1.0 . .
H H8A 0.717625 0.855344 0.731827 0.046 Uiso calc U . R 1.0 . .
H H8B 0.653031 0.82432 0.76975 0.046 Uiso calc U . R 1.0 . .
H H8C 0.629399 0.809218 0.702152 0.046 Uiso calc U . R 1.0 . .
C C9 0.79035(14) 0.75944(13) 0.64072(9) 0.0232(4) Uani d . . . 1.0 . .
H H9 0.800058 0.731659 0.605691 0.028 Uiso calc U . R 1.0 . .
C C10 0.88077(16) 0.78776(16) 0.67285(11) 0.0332(5) Uani d . . . 1.0 . .
H H10A 0.874977 0.8276 0.702147 0.05 Uiso calc U . R 1.0 . .
H H10B 0.910858 0.813091 0.645903 0.05 Uiso calc U . R 1.0 . .
H H10C 0.914413 0.740735 0.691093 0.05 Uiso calc U . R 1.0 . .
C C11 0.73451(16) 0.83429(14) 0.61832(10) 0.0311(5) Uani d . . . 1.0 . .
H H11A 0.673542 0.817674 0.605113 0.047 Uiso calc U . R 1.0 . .
H H11B 0.754766 0.858516 0.586449 0.047 Uiso calc U . R 1.0 . .
H H11C 0.739548 0.874524 0.649072 0.047 Uiso calc U . R 1.0 . .
C C12 0.56909(14) 0.69695(13) 0.61476(9) 0.0217(4) Uani d . . . 1.0 . .
C C13 0.54940(14) 0.72355(14) 0.55690(9) 0.0249(5) Uani d . . . 1.0 . .
C C14 0.47353(15) 0.76654(14) 0.53514(10) 0.0288(5) Uani d . . . 1.0 . .
H H14 0.461599 0.783879 0.496397 0.035 Uiso calc U . R 1.0 . .
C C15 0.41405(15) 0.78535(14) 0.56782(10) 0.0287(5) Uani d . . . 1.0 . .
C C16 0.43121(14) 0.75531(14) 0.62284(10) 0.0275(5) Uani d . . . 1.0 . .
H H16 0.390135 0.765196 0.645345 0.033 Uiso calc U . R 1.0 . .
C C17 0.50602(14) 0.71115(14) 0.64692(9) 0.0234(4) Uani d . . . 1.0 . .
C C18 0.51439(15) 0.67950(15) 0.70695(10) 0.0280(5) Uani d . . . 1.0 . .
H H18A 0.560383 0.63812 0.715448 0.042 Uiso calc U . R 1.0 . .
H H18B 0.459046 0.655155 0.710183 0.042 Uiso calc U . R 1.0 . .
H H18C 0.529156 0.724695 0.73417 0.042 Uiso calc U . R 1.0 . .
C C19 0.33423(17) 0.83680(16) 0.54453(12) 0.0400(6) Uani d . . . 1.0 . .
H H19A 0.34401 0.892333 0.559796 0.06 Uiso calc U . R 1.0 . .
H H19B 0.283956 0.812912 0.555974 0.06 Uiso calc U . R 1.0 . .
H H19C 0.322979 0.838501 0.50271 0.06 Uiso calc U . R 1.0 . .
C C20 0.61012(16) 0.70675(16) 0.51846(10) 0.0327(5) Uani d . . . 1.0 . .
H H20A 0.618553 0.647727 0.515968 0.049 Uiso calc U . R 1.0 A 3
H H20B 0.666326 0.733035 0.534113 0.049 Uiso calc U . R 1.0 A 3
H H20C 0.585049 0.728537 0.48023 0.049 Uiso calc U . R 1.0 A 3
C C21 0.80901(14) 0.36581(14) 0.75383(9) 0.0241(4) Uani d . . . 1.0 . .
H H21 0.826483 0.33955 0.720646 0.029 Uiso calc U . R 1.0 . .
C C22 0.89426(15) 0.38330(15) 0.79736(10) 0.0318(5) Uani d . . . 1.0 . .
H H22A 0.927913 0.423866 0.781625 0.048 Uiso calc U . R 1.0 . .
H H22B 0.928059 0.3328 0.805699 0.048 Uiso calc U . R 1.0 . .
H H22C 0.881449 0.404459 0.832645 0.048 Uiso calc U . R 1.0 . .
C C23 0.75882(16) 0.29975(15) 0.77834(11) 0.0345(6) Uani d . . . 1.0 . .
H H23A 0.755703 0.314785 0.817268 0.052 Uiso calc U . R 1.0 . .
H H23B 0.788968 0.247332 0.779139 0.052 Uiso calc U . R 1.0 . .
H H23C 0.699798 0.295006 0.754242 0.052 Uiso calc U . R 1.0 . .
C C24 0.69191(14) 0.49535(14) 0.78055(9) 0.0239(4) Uani d . . . 1.0 . .
H H24 0.657926 0.54447 0.763644 0.029 Uiso calc U . R 1.0 . .
C C25 0.75602(17) 0.52713(16) 0.83392(10) 0.0333(5) Uani d . . . 1.0 . .
H H25A 0.782336 0.48092 0.857591 0.05 Uiso calc U . R 1.0 . .
H H25B 0.725059 0.561852 0.855861 0.05 Uiso calc U . R 1.0 . .
H H25C 0.801718 0.558972 0.822495 0.05 Uiso calc U . R 1.0 . .
C C26 0.62529(18) 0.43958(17) 0.79824(11) 0.0383(6) Uani d . . . 1.0 . .
H H26A 0.593172 0.409337 0.764805 0.057 Uiso calc U . R 1.0 . .
H H26B 0.584553 0.472562 0.813925 0.057 Uiso calc U . R 1.0 . .
H H26C 0.655379 0.40105 0.827357 0.057 Uiso calc U . R 1.0 . .
C C27 0.60137(13) 0.37274(14) 0.65802(8) 0.0216(4) Uani d . . . 1.0 . .
C C28 0.61605(14) 0.29072(14) 0.64513(9) 0.0250(5) Uani d . . . 1.0 . .
C C29 0.54750(16) 0.23501(15) 0.63568(9) 0.0289(5) Uani d . . . 1.0 . .
H H29 0.559199 0.179587 0.62859 0.035 Uiso calc U . R 1.0 . .
C C30 0.46336(15) 0.25703(15) 0.63619(9) 0.0292(5) Uani d . . . 1.0 . .
C C31 0.44830(15) 0.33866(15) 0.64506(9) 0.0288(5) Uani d . . . 1.0 . .
H H31 0.390403 0.355932 0.643621 0.035 Uiso calc U . R 1.0 . .
C C32 0.51458(14) 0.39635(14) 0.65598(9) 0.0253(5) Uani d . . . 1.0 . .
C C33 0.49091(16) 0.48267(16) 0.66562(11) 0.0339(6) Uani d . . . 1.0 . .
H H33A 0.49967 0.492703 0.706746 0.051 Uiso calc U . R 1.0 A 2
H H33B 0.429708 0.492131 0.64679 0.051 Uiso calc U . R 1.0 A 2
H H33C 0.527823 0.519769 0.649656 0.051 Uiso calc U . R 1.0 A 2
C C34 0.39110(17) 0.19451(17) 0.62639(11) 0.0395(6) Uani d . . . 1.0 . .
H H34A 0.385634 0.169157 0.588804 0.059 Uiso calc U . R 1.0 . .
H H34B 0.336177 0.221308 0.627849 0.059 Uiso calc U . R 1.0 . .
H H34C 0.404614 0.152514 0.656148 0.059 Uiso calc U . R 1.0 . .
C C35 0.70363(15) 0.25868(15) 0.64032(11) 0.0302(5) Uani d . . . 1.0 . .
H H35A 0.743042 0.304575 0.639342 0.045 Uiso calc U . R 1.0 . .
H H35B 0.696828 0.226658 0.605136 0.045 Uiso calc U . R 1.0 . .
H H35C 0.727905 0.223977 0.673367 0.045 Uiso calc U . R 1.0 . .
C C36 0.95236(13) 0.60064(13) 0.60372(9) 0.0211(4) Uani d . . . 1.0 . .
H H36 0.919307 0.651951 0.590889 0.025 Uiso calc U . R 1.0 . .
C C37 1.02657(14) 0.62572(15) 0.65378(10) 0.0286(5) Uani d . . . 1.0 . .
H H37A 1.002513 0.643375 0.685899 0.043 Uiso calc U . R 1.0 . .
H H37B 1.059289 0.670749 0.641939 0.043 Uiso calc U . R 1.0 . .
H H37C 1.065482 0.579121 0.665578 0.043 Uiso calc U . R 1.0 . .
C C38 0.99151(15) 0.57482(14) 0.55375(10) 0.0270(5) Uani d . . . 1.0 . .
H H38A 1.038821 0.535813 0.567343 0.04 Uiso calc U . R 1.0 . .
H H38B 1.014382 0.62296 0.537954 0.04 Uiso calc U . R 1.0 . .
H H38C 0.946371 0.549173 0.52399 0.04 Uiso calc U . R 1.0 . .
C C39 0.92575(14) 0.42689(13) 0.63029(9) 0.0225(4) Uani d . . . 1.0 . .
H H39 0.882435 0.388666 0.640589 0.027 Uiso calc U . R 1.0 . .
C C40 0.94956(16) 0.38851(15) 0.57756(10) 0.0297(5) Uani d . . . 1.0 . .
H H40A 0.905378 0.403125 0.543176 0.045 Uiso calc U . R 1.0 . .
H H40B 0.952008 0.329014 0.581757 0.045 Uiso calc U . R 1.0 . .
H H40C 1.006459 0.408943 0.574146 0.045 Uiso calc U . R 1.0 . .
C C41 1.00514(16) 0.42288(16) 0.68058(10) 0.0335(6) Uani d . . . 1.0 . .
H H41A 1.055541 0.446721 0.66927 0.05 Uiso calc U . R 1.0 . .
H H41B 1.017524 0.365823 0.691782 0.05 Uiso calc U . R 1.0 . .
H H41C 0.993255 0.453519 0.712947 0.05 Uiso calc U . R 1.0 . .
C C42 0.77479(13) 0.50541(14) 0.50727(8) 0.0207(4) Uani d . . . 1.0 . .
C C43 0.74724(14) 0.42628(14) 0.48700(9) 0.0256(5) Uani d . . . 1.0 . .
C C44 0.73473(15) 0.40825(16) 0.42901(10) 0.0297(5) Uani d . . . 1.0 . .
H H44 0.716793 0.354733 0.416298 0.036 Uiso calc U . R 1.0 . .
C C45 0.74740(14) 0.46523(16) 0.38917(9) 0.0283(5) Uani d . . . 1.0 . .
C C46 0.77072(14) 0.54299(15) 0.40897(9) 0.0271(5) Uani d . . . 1.0 . .
H H46 0.778749 0.583409 0.382331 0.033 Uiso calc U . R 1.0 . .
C C47 0.78307(14) 0.56494(14) 0.46650(9) 0.0225(4) Uani d . . . 1.0 . .
C C48 0.80326(15) 0.65264(14) 0.48156(9) 0.0276(5) Uani d . . . 1.0 . .
H H48A 0.797316 0.662856 0.520634 0.041 Uiso calc U . R 1.0 . .
H H48B 0.762674 0.68766 0.454911 0.041 Uiso calc U . R 1.0 . .
H H48C 0.863 0.664765 0.47898 0.041 Uiso calc U . R 1.0 . .
C C49 0.73412(17) 0.44338(18) 0.32661(10) 0.0372(6) Uani d . . . 1.0 . .
H H49A 0.769448 0.395466 0.322729 0.056 Uiso calc U . R 1.0 . .
H H49B 0.751764 0.48944 0.305867 0.056 Uiso calc U . R 1.0 . .
H H49C 0.672537 0.431067 0.3107 0.056 Uiso calc U . R 1.0 . .
C C50 0.73117(17) 0.36105(15) 0.52689(10) 0.0323(5) Uani d . . . 1.0 . .
H H50A 0.690169 0.381201 0.548696 0.048 Uiso calc U . R 1.0 . .
H H50B 0.786218 0.34638 0.553268 0.048 Uiso calc U . R 1.0 . .
H H50C 0.7066 0.312854 0.504822 0.048 Uiso calc U . R 1.0 . .
C C51 1.0911(2) 0.8046(2) 0.54250(14) 0.0546(8) Uani d . . . 1.0 . .
H H51A 1.104197 0.82139 0.582698 0.082 Uiso calc U . R 1.0 . .
H H51B 1.116537 0.843889 0.520286 0.082 Uiso calc U . R 1.0 . .
H H51C 1.115916 0.75038 0.5394 0.082 Uiso calc U . R 1.0 . .
C C52 0.9933(2) 0.80153(19) 0.51946(13) 0.0486(7) Uani d . . . 1.0 . .
H H52A 0.981187 0.780349 0.479842 0.058 Uiso calc U . R 1.0 . .
H H52B 0.968596 0.762228 0.542685 0.058 Uiso calc U . R 1.0 . .
C C53 0.9470(2) 0.88203(17) 0.51921(12) 0.0470(7) Uani d . . . 1.0 . .
H H53A 0.975917 0.923193 0.499763 0.056 Uiso calc U . R 1.0 . .
H H53B 0.953002 0.900185 0.559206 0.056 Uiso calc U . R 1.0 . .
C C54 0.8511(2) 0.87897(18) 0.48982(13) 0.0479(7) Uani d . . . 1.0 . .
H H54A 0.845254 0.863493 0.449307 0.057 Uiso calc U . R 1.0 . .
H H54B 0.822818 0.835823 0.508004 0.057 Uiso calc U . R 1.0 . .
C C55 0.8032(2) 0.95871(19) 0.49199(14) 0.0572(9) Uani d . . . 1.0 . .
H H55A 0.806758 0.973651 0.531932 0.086 Uiso calc U . R 1.0 . .
H H55B 0.742048 0.952316 0.471995 0.086 Uiso calc U . R 1.0 . .
H H55C 0.829964 1.001701 0.473453 0.086 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O1 . 1.8589(15) ?
Zr1 N2 . 2.1535(17) ?
Zr1 N3 . 2.1613(16) ?
Zr1 N1 . 2.1654(17) ?
Zr1 Co1 . 2.8174(3) ?
Zr1 P2 . 2.9469(6) ?
Zr1 P1 . 2.9649(6) ?
Zr1 P3 . 2.9694(5) ?
Zr1 Na1B 3_666 3.661(14) ?
Zr1 Na1A 3_666 3.719(8) ?
Zr1 Na1 . 3.7354(12) ?
Zr1 Na1A . 3.824(9) ?
Co1 C1 . 1.810(2) ?
Co1 P2 . 2.2434(6) ?
Co1 P3 . 2.2449(6) ?
Co1 P1 . 2.2461(6) ?
P1 N1 . 1.6990(18) ?
P1 C9 . 1.870(2) ?
P1 C6 . 1.875(2) ?
P2 N2 . 1.6934(18) ?
P2 C21 . 1.868(2) ?
P2 C24 . 1.873(2) ?
P3 N3 . 1.7027(17) ?
P3 C36 . 1.868(2) ?
P3 C39 . 1.871(2) ?
Na1 O1 . 2.2090(19) ?
Na1 O1 3_666 2.2236(19) ?
Na1 C43 3_666 3.045(3) ?
Na1 Na1 3_666 3.074(2) ?
Na1 C13 . 3.118(3) ?
Na1A O1 3_666 2.163(9) ?
Na1A O1 . 2.239(9) ?
Na1A C33 . 2.920(9) ?
Na1A Na1A 3_666 3.03(2) ?
Na1B O1 3_666 2.074(16) ?
Na1B O1 . 2.340(15) ?
Na1B C20 . 2.686(16) ?
Na1B C13 . 2.877(14) ?
Na1B Na1B 3_666 3.06(3) ?
N1 C12 . 1.430(3) ?
N2 C27 . 1.430(3) ?
N3 C42 . 1.427(2) ?
N4 C1 . 1.175(3) ?
N4 C2 . 1.420(3) ?
C2 C4 . 1.490(4) ?
C2 C5 . 1.503(4) ?
C2 C3 . 1.515(5) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.532(3) ?
C6 C8 . 1.534(3) ?
C6 H6 . 1.0 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.530(3) ?
C9 C11 . 1.534(3) ?
C9 H9 . 1.0 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C17 . 1.414(3) ?
C12 C13 . 1.422(3) ?
C13 C14 . 1.384(3) ?
C13 C20 . 1.503(3) ?
C14 C15 . 1.392(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.378(3) ?
C15 C19 . 1.512(3) ?
C16 C17 . 1.392(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.510(3) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.529(3) ?
C21 C23 . 1.537(3) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C26 . 1.526(3) ?
C24 C25 . 1.530(3) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.410(3) ?
C27 C32 . 1.414(3) ?
C28 C29 . 1.394(3) ?
C28 C35 . 1.509(3) ?
C29 C30 . 1.380(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.384(3) ?
C30 C34 . 1.511(3) ?
C31 C32 . 1.390(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.495(3) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 C37 . 1.529(3) ?
C36 C38 . 1.533(3) ?
C36 H36 . 1.0 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C41 . 1.528(3) ?
C39 C40 . 1.538(3) ?
C39 H39 . 1.0 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 C47 . 1.410(3) ?
C42 C43 . 1.418(3) ?
C43 C44 . 1.394(3) ?
C43 C50 . 1.496(3) ?
C44 C45 . 1.385(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.380(3) ?
C45 C49 . 1.513(3) ?
C46 C47 . 1.398(3) ?
C46 H46 . 0.95 ?
C47 C48 . 1.498(3) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.516(4) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 C53 . 1.507(4) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.518(4) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.516(4) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zr1 N2 . . 99.75(7) ?
O1 Zr1 N3 . . 101.31(6) ?
N2 Zr1 N3 . . 116.49(6) ?
O1 Zr1 N1 . . 100.59(7) ?
N2 Zr1 N1 . . 115.96(6) ?
N3 Zr1 N1 . . 117.71(7) ?
O1 Zr1 Co1 . . 179.20(5) ?
N2 Zr1 Co1 . . 79.96(5) ?
N3 Zr1 Co1 . . 79.48(4) ?
N1 Zr1 Co1 . . 78.90(5) ?
O1 Zr1 P2 . . 133.89(5) ?
N2 Zr1 P2 . . 34.55(5) ?
N3 Zr1 P2 . . 106.08(5) ?
N1 Zr1 P2 . . 98.53(5) ?
Co1 Zr1 P2 . . 45.740(12) ?
O1 Zr1 P1 . . 133.98(5) ?
N2 Zr1 P1 . . 108.96(5) ?
N3 Zr1 P1 . . 97.14(5) ?
N1 Zr1 P1 . . 34.41(5) ?
Co1 Zr1 P1 . . 45.626(12) ?
P2 Zr1 P1 . . 78.326(16) ?
O1 Zr1 P3 . . 135.25(5) ?
N2 Zr1 P3 . . 98.72(5) ?
N3 Zr1 P3 . . 34.41(4) ?
N1 Zr1 P3 . . 107.19(5) ?
Co1 Zr1 P3 . . 45.558(12) ?
P2 Zr1 P3 . . 75.782(15) ?
P1 Zr1 P3 . . 75.372(15) ?
O1 Zr1 Na1B . 3_666 22.7(3) ?
N2 Zr1 Na1B . 3_666 78.9(3) ?
N3 Zr1 Na1B . 3_666 102.9(2) ?
N1 Zr1 Na1B . 3_666 118.0(2) ?
Co1 Zr1 Na1B . 3_666 157.3(3) ?
P2 Zr1 Na1B . 3_666 113.4(3) ?
P1 Zr1 Na1B . 3_666 152.4(2) ?
P3 Zr1 Na1B . 3_666 130.8(2) ?
O1 Zr1 Na1A . 3_666 24.26(16) ?
N2 Zr1 Na1A . 3_666 116.2(2) ?
N3 Zr1 Na1A . 3_666 77.90(15) ?
N1 Zr1 Na1A . 3_666 106.17(17) ?
Co1 Zr1 Na1A . 3_666 156.48(16) ?
P2 Zr1 Na1A . 3_666 149.6(2) ?
P1 Zr1 Na1A . 3_666 131.72(19) ?
P3 Zr1 Na1A . 3_666 112.29(14) ?
O1 Zr1 Na1 . . 25.56(5) ?
N2 Zr1 Na1 . . 101.70(5) ?
N3 Zr1 Na1 . . 121.13(5) ?
N1 Zr1 Na1 . . 76.89(5) ?
Co1 Zr1 Na1 . . 153.73(2) ?
P2 Zr1 Na1 . . 129.01(3) ?
P1 Zr1 Na1 . . 111.26(2) ?
P3 Zr1 Na1 . . 154.71(3) ?
O1 Zr1 Na1A . . 23.26(15) ?
N2 Zr1 Na1A . . 85.68(19) ?
N3 Zr1 Na1A . . 124.39(14) ?
N1 Zr1 Na1A . . 90.39(16) ?
Co1 Zr1 Na1A . . 155.96(14) ?
P2 Zr1 Na1A . . 116.43(18) ?
P1 Zr1 Na1A . . 124.35(14) ?
P3 Zr1 Na1A . . 157.37(12) ?
Na1A Zr1 Na1A 3_666 . 47.4(3) ?
C1 Co1 P2 . . 109.99(7) ?
C1 Co1 P3 . . 103.42(7) ?
P2 Co1 P3 . . 108.11(2) ?
C1 Co1 P1 . . 114.43(8) ?
P2 Co1 P1 . . 112.53(2) ?
P3 Co1 P1 . . 107.77(2) ?
C1 Co1 Zr1 . . 173.61(7) ?
P2 Co1 Zr1 . . 70.178(16) ?
P3 Co1 Zr1 . . 70.801(16) ?
P1 Co1 Zr1 . . 70.658(16) ?
N1 P1 C9 . . 106.29(9) ?
N1 P1 C6 . . 108.80(9) ?
C9 P1 C6 . . 105.25(10) ?
N1 P1 Co1 . . 107.90(6) ?
C9 P1 Co1 . . 116.00(7) ?
C6 P1 Co1 . . 112.27(7) ?
N1 P1 Zr1 . . 46.08(6) ?
C9 P1 Zr1 . . 114.23(7) ?
C6 P1 Zr1 . . 137.52(7) ?
Co1 P1 Zr1 . . 63.717(15) ?
N2 P2 C21 . . 108.01(10) ?
N2 P2 C24 . . 106.79(9) ?
C21 P2 C24 . . 105.67(10) ?
N2 P2 Co1 . . 109.69(6) ?
C21 P2 Co1 . . 117.78(7) ?
C24 P2 Co1 . . 108.33(8) ?
N2 P2 Zr1 . . 46.15(6) ?
C21 P2 Zr1 . . 136.82(7) ?
C24 P2 Zr1 . . 114.48(7) ?
Co1 P2 Zr1 . . 64.082(15) ?
N3 P3 C36 . . 107.35(9) ?
N3 P3 C39 . . 107.30(9) ?
C36 P3 C39 . . 105.13(10) ?
N3 P3 Co1 . . 108.67(6) ?
C36 P3 Co1 . . 115.11(7) ?
C39 P3 Co1 . . 112.87(7) ?
N3 P3 Zr1 . . 45.83(6) ?
C36 P3 Zr1 . . 134.53(7) ?
C39 P3 Zr1 . . 117.14(7) ?
Co1 P3 Zr1 . . 63.641(14) ?
O1 Na1 O1 . 3_666 92.20(7) ?
O1 Na1 C43 . 3_666 162.69(10) ?
O1 Na1 C43 3_666 3_666 84.14(7) ?
O1 Na1 Na1 . 3_666 46.30(5) ?
O1 Na1 Na1 3_666 3_666 45.91(5) ?
C43 Na1 Na1 3_666 3_666 127.76(8) ?
O1 Na1 C13 . . 81.08(7) ?
O1 Na1 C13 3_666 . 129.26(9) ?
C43 Na1 C13 3_666 . 114.25(7) ?
Na1 Na1 C13 3_666 . 110.26(8) ?
O1 Na1 Zr1 . . 21.29(4) ?
O1 Na1 Zr1 3_666 . 113.42(6) ?
C43 Na1 Zr1 3_666 . 157.12(6) ?
Na1 Na1 Zr1 3_666 . 67.54(4) ?
C13 Na1 Zr1 . . 66.87(5) ?
O1 Na1 Zr1 . 3_666 110.78(6) ?
O1 Na1 Zr1 3_666 3_666 18.65(4) ?
C43 Na1 Zr1 3_666 3_666 65.94(5) ?
Na1 Na1 Zr1 3_666 3_666 64.50(4) ?
C13 Na1 Zr1 . 3_666 131.45(6) ?
Zr1 Na1 Zr1 . 3_666 132.04(3) ?
O1 Na1A O1 3_666 . 93.0(4) ?
O1 Na1A C33 3_666 . 173.7(4) ?
O1 Na1A C33 . . 82.3(3) ?
O1 Na1A Na1A 3_666 3_666 47.5(3) ?
O1 Na1A Na1A . 3_666 45.5(3) ?
C33 Na1A Na1A . 3_666 127.6(4) ?
O1 Na1A Zr1 3_666 3_666 20.67(12) ?
O1 Na1A Zr1 . 3_666 113.5(3) ?
C33 Na1A Zr1 . 3_666 163.0(4) ?
O1 Na1A Zr1 3_666 . 112.0(4) ?
O1 Na1A Zr1 . . 19.14(11) ?
C33 Na1A Zr1 . . 63.50(16) ?
Na1A Na1A Zr1 3_666 . 64.5(3) ?
Zr1 Na1A Zr1 3_666 . 132.6(3) ?
O1 Na1B O1 3_666 . 92.5(7) ?
O1 Na1B C20 3_666 . 172.0(7) ?
O1 Na1B C20 . . 83.3(4) ?
O1 Na1B C13 3_666 . 155.5(7) ?
O1 Na1B C13 . . 84.5(4) ?
C20 Na1B C13 . . 31.11(17) ?
O1 Na1B Na1B 3_666 3_666 49.8(5) ?
O1 Na1B Na1B . 3_666 42.7(4) ?
C20 Na1B Na1B . 3_666 125.6(7) ?
C13 Na1B Na1B . 3_666 123.0(7) ?
O1 Na1B Zr1 3_666 3_666 20.25(19) ?
O1 Na1B Zr1 . 3_666 112.8(6) ?
C20 Na1B Zr1 . 3_666 162.4(6) ?
C13 Na1B Zr1 . 3_666 151.2(5) ?
O1 Na1B Zr1 3_666 . 112.1(6) ?
O1 Na1B Zr1 . . 19.58(17) ?
C20 Na1B Zr1 . . 64.0(3) ?
C13 Na1B Zr1 . . 66.6(3) ?
Na1B Na1B Zr1 3_666 . 62.2(4) ?
Zr1 Na1B Zr1 3_666 . 132.3(5) ?
Zr1 O1 Na1B . 3_666 137.0(4) ?
Zr1 O1 Na1A . 3_666 135.1(3) ?
Zr1 O1 Na1 . . 133.15(8) ?
Zr1 O1 Na1 . 3_666 138.86(9) ?
Na1 O1 Na1 . 3_666 87.80(7) ?
Zr1 O1 Na1A . . 137.6(2) ?
Na1A O1 Na1A 3_666 . 87.0(4) ?
Zr1 O1 Na1B . . 135.5(4) ?
Na1B O1 Na1B 3_666 . 87.5(7) ?
C12 N1 P1 . . 132.43(15) ?
C12 N1 Zr1 . . 127.04(13) ?
P1 N1 Zr1 . . 99.51(8) ?
C27 N2 P2 . . 133.32(14) ?
C27 N2 Zr1 . . 126.38(13) ?
P2 N2 Zr1 . . 99.30(8) ?
C42 N3 P3 . . 133.71(14) ?
C42 N3 Zr1 . . 125.61(13) ?
P3 N3 Zr1 . . 99.76(7) ?
C1 N4 C2 . . 162.2(3) ?
N4 C1 Co1 . . 174.2(2) ?
N4 C2 C4 . . 109.2(2) ?
N4 C2 C5 . . 108.0(3) ?
C4 C2 C5 . . 109.4(3) ?
N4 C2 C3 . . 107.1(3) ?
C4 C2 C3 . . 114.2(3) ?
C5 C2 C3 . . 108.7(3) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C8 . . 108.84(19) ?
C7 C6 P1 . . 113.45(15) ?
C8 C6 P1 . . 116.62(15) ?
C7 C6 H6 . . 105.7 ?
C8 C6 H6 . . 105.7 ?
P1 C6 H6 . . 105.7 ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C11 . . 109.16(19) ?
C10 C9 P1 . . 112.70(16) ?
C11 C9 P1 . . 119.08(15) ?
C10 C9 H9 . . 104.8 ?
C11 C9 H9 . . 104.8 ?
P1 C9 H9 . . 104.8 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 117.5(2) ?
C17 C12 N1 . . 122.00(19) ?
C13 C12 N1 . . 120.26(18) ?
C14 C13 C12 . . 120.0(2) ?
C14 C13 C20 . . 118.7(2) ?
C12 C13 C20 . . 121.3(2) ?
C14 C13 Na1B . . 91.9(3) ?
C12 C13 Na1B . . 110.8(4) ?
C20 C13 Na1B . . 67.4(3) ?
C14 C13 Na1 . . 90.54(14) ?
C12 C13 Na1 . . 85.56(13) ?
C20 C13 Na1 . . 94.54(15) ?
C13 C14 C15 . . 122.5(2) ?
C13 C14 H14 . . 118.7 ?
C15 C14 H14 . . 118.7 ?
C16 C15 C14 . . 117.0(2) ?
C16 C15 C19 . . 121.1(2) ?
C14 C15 C19 . . 121.9(2) ?
C15 C16 C17 . . 123.0(2) ?
C15 C16 H16 . . 118.5 ?
C17 C16 H16 . . 118.5 ?
C16 C17 C12 . . 119.7(2) ?
C16 C17 C18 . . 116.99(19) ?
C12 C17 C18 . . 123.3(2) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C15 C19 H19A . . 109.5 ?
C15 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C15 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C13 C20 Na1B . . 81.5(3) ?
C13 C20 H20A . . 109.5 ?
Na1B C20 H20A . . 50.5 ?
C13 C20 H20B . . 109.5 ?
Na1B C20 H20B . . 159.9 ?
H20A C20 H20B . . 109.5 ?
C13 C20 H20C . . 109.5 ?
Na1B C20 H20C . . 81.1 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C23 . . 108.67(18) ?
C22 C21 P2 . . 113.56(16) ?
C23 C21 P2 . . 117.44(16) ?
C22 C21 H21 . . 105.4 ?
C23 C21 H21 . . 105.4 ?
P2 C21 H21 . . 105.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C26 C24 C25 . . 109.57(19) ?
C26 C24 P2 . . 119.18(17) ?
C25 C24 P2 . . 112.27(15) ?
C26 C24 H24 . . 104.8 ?
C25 C24 H24 . . 104.8 ?
P2 C24 H24 . . 104.8 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C32 . . 117.4(2) ?
C28 C27 N2 . . 122.03(19) ?
C32 C27 N2 . . 120.2(2) ?
C29 C28 C27 . . 119.9(2) ?
C29 C28 C35 . . 116.8(2) ?
C27 C28 C35 . . 123.3(2) ?
C30 C29 C28 . . 122.7(2) ?
C30 C29 H29 . . 118.6 ?
C28 C29 H29 . . 118.6 ?
C29 C30 C31 . . 117.0(2) ?
C29 C30 C34 . . 121.0(2) ?
C31 C30 C34 . . 121.9(2) ?
C30 C31 C32 . . 122.5(2) ?
C30 C31 H31 . . 118.7 ?
C32 C31 H31 . . 118.7 ?
C31 C32 C27 . . 120.1(2) ?
C31 C32 C33 . . 117.9(2) ?
C27 C32 C33 . . 121.9(2) ?
C32 C33 Na1A . . 84.4(3) ?
C32 C33 H33A . . 109.5 ?
Na1A C33 H33A . . 165.7 ?
C32 C33 H33B . . 109.5 ?
Na1A C33 H33B . . 60.9 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
Na1A C33 H33C . . 67.3 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C30 C34 H34A . . 109.5 ?
C30 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C30 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C28 C35 H35A . . 109.5 ?
C28 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C28 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C37 C36 C38 . . 108.45(17) ?
C37 C36 P3 . . 114.41(14) ?
C38 C36 P3 . . 116.53(15) ?
C37 C36 H36 . . 105.5 ?
C38 C36 H36 . . 105.5 ?
P3 C36 H36 . . 105.5 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 H38A . . 109.5 ?
C36 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C36 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C41 C39 C40 . . 108.80(18) ?
C41 C39 P3 . . 112.54(15) ?
C40 C39 P3 . . 119.04(15) ?
C41 C39 H39 . . 105.1 ?
C40 C39 H39 . . 105.1 ?
P3 C39 H39 . . 105.1 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C47 C42 C43 . . 117.66(19) ?
C47 C42 N3 . . 122.36(19) ?
C43 C42 N3 . . 119.67(19) ?
C44 C43 C42 . . 119.9(2) ?
C44 C43 C50 . . 118.9(2) ?
C42 C43 C50 . . 121.14(19) ?
C44 C43 Na1 . 3_666 88.75(14) ?
C42 C43 Na1 . 3_666 101.27(14) ?
C50 C43 Na1 . 3_666 79.90(14) ?
C45 C44 C43 . . 122.6(2) ?
C45 C44 H44 . . 118.7 ?
C43 C44 H44 . . 118.7 ?
C46 C45 C44 . . 117.0(2) ?
C46 C45 C49 . . 121.7(2) ?
C44 C45 C49 . . 121.3(2) ?
C45 C46 C47 . . 122.9(2) ?
C45 C46 H46 . . 118.5 ?
C47 C46 H46 . . 118.5 ?
C46 C47 C42 . . 119.7(2) ?
C46 C47 C48 . . 117.3(2) ?
C42 C47 C48 . . 122.98(19) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C45 C49 H49A . . 109.5 ?
C45 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C45 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C43 C50 H50A . . 109.5 ?
C43 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C43 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 H51A . . 109.5 ?
C52 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C52 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 C51 . . 115.1(3) ?
C53 C52 H52A . . 108.5 ?
C51 C52 H52A . . 108.5 ?
C53 C52 H52B . . 108.5 ?
C51 C52 H52B . . 108.5 ?
H52A C52 H52B . . 107.5 ?
C52 C53 C54 . . 113.8(2) ?
C52 C53 H53A . . 108.8 ?
C54 C53 H53A . . 108.8 ?
C52 C53 H53B . . 108.8 ?
C54 C53 H53B . . 108.8 ?
H53A C53 H53B . . 107.7 ?
C55 C54 C53 . . 114.0(3) ?
C55 C54 H54A . . 108.7 ?
C53 C54 H54A . . 108.7 ?
C55 C54 H54B . . 108.7 ?
C53 C54 H54B . . 108.7 ?
H54A C54 H54B . . 107.6 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, tetrahydrofuran'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_[9][BArF4]
_database_code_depnum_ccdc_archive 'CCDC 2020661'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H85 Co I0 N4 O1 P3 Zr, C32 H12 B F24'
_chemical_formula_sum            'C82 H96.99 B Co F24 I0.01 N4 O P3 Zr'
_chemical_formula_weight         1865.05
_chemical_melting_point          ?

_vrf_PLAT910_[9][BArF4]          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).

RESPONSE: The missing data at low theta values is due to
			the large shadow of the beamstop.
;
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Zr Zr -2.9673 0.5597 '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                   13.4865(8)
_cell_length_b                   15.0867(9)
_cell_length_c                   24.2764(14)
_cell_angle_alpha                73.132(2)
_cell_angle_beta                 81.938(2)
_cell_angle_gamma                89.151(2)
_cell_volume                     4678.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.892
_cell_measurement_theta_min      2.857
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0518 before and 0.0423 after correction. The Ratio of minimum to maximum transmission is 0.9340. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.744
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.326
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            176079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine--focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20062
_reflns_number_total             22290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         22290
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+3.8073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.95 with sigma of 0.01
 Zr1-H1
 2.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(I1)
4. Others
 Sof(I1)=1-FVAR(1)
 Sof(O1)=Sof(H1)=FVAR(1)
 Sof(F25A)=Sof(F26A)=Sof(F27A)=1-FVAR(2)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C25(H25), C28(H28), C39(H39), C42(H42)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C19(H19), C22(H22), C34(H34), C37(H37), C51(H51), C54(H54),
 C57(H57), C59(H59), C62(H62), C65(H65), C67(H67), C70(H70), C73(H73), C75(H75),
  C78(H78), C81(H81)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C)
;
_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
Zr1 Zr 0.49683(2) 0.58703(2) -0.13941(2) 0.01741(4) Uani 1 1 d D . . . .
Co1 Co 0.49572(2) 0.65247(2) -0.26142(2) 0.01877(5) Uani 1 1 d . . . . .
P1 P 0.64553(3) 0.69277(3) -0.23751(2) 0.01916(7) Uani 1 1 d . . . . .
P2 P 0.36364(3) 0.71188(3) -0.21118(2) 0.01975(7) Uani 1 1 d . . . . .
P3 P 0.47789(3) 0.49194(3) -0.22857(2) 0.02013(8) Uani 1 1 d . . . . .
N1 N 0.64831(9) 0.63557(9) -0.16710(5) 0.0206(2) Uani 1 1 d . . . . .
N2 N 0.38744(9) 0.69022(9) -0.14223(5) 0.0208(2) Uani 1 1 d . . . . .
N3 N 0.44913(10) 0.46330(9) -0.15551(5) 0.0210(2) Uani 1 1 d . . . . .
N4 N 0.47590(11) 0.73365(10) -0.39324(6) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.72398(11) 0.63788(11) -0.13090(6) 0.0230(3) Uani 1 1 d . . . . .
C01E C 0.50331(14) 0.32099(12) -0.08733(7) 0.0316(4) Uani 1 1 d . . . . .
C2 C 0.71455(12) 0.69719(13) -0.09526(7) 0.0299(3) Uani 1 1 d . . . . .
C3 C 0.62603(14) 0.75847(15) -0.09227(9) 0.0395(4) Uani 1 1 d . . . . .
H3A H 0.568159 0.731478 -0.102562 0.059 Uiso 1 1 calc GR . . . .
H3B H 0.642259 0.820127 -0.119603 0.059 Uiso 1 1 calc GR . . . .
H3C H 0.610044 0.763701 -0.052714 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.78917(13) 0.70056(15) -0.06162(8) 0.0367(4) Uani 1 1 d . . . . .
H4 H 0.782607 0.741813 -0.038356 0.044 Uiso 1 1 calc R . . . .
C5 C 0.87253(13) 0.64593(15) -0.06088(8) 0.0363(4) Uani 1 1 d . . . . .
C6 C 0.95418(16) 0.6522(2) -0.02536(10) 0.0535(6) Uani 1 1 d . . . . .
H6A H 0.959820 0.592049 0.003355 0.080 Uiso 1 1 calc GR . . . .
H6B H 0.937665 0.699369 -0.005274 0.080 Uiso 1 1 calc GR . . . .
H6C H 1.018030 0.669174 -0.051099 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.87783(12) 0.58392(14) -0.09325(7) 0.0321(4) Uani 1 1 d . . . . .
H7 H 0.933325 0.544232 -0.092241 0.038 Uiso 1 1 calc R . . . .
C8 C 0.80471(12) 0.57732(12) -0.12743(7) 0.0257(3) Uani 1 1 d . . . . .
C9 C 0.81738(13) 0.50415(13) -0.15854(8) 0.0322(4) Uani 1 1 d . . . . .
H9A H 0.762867 0.507501 -0.181791 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.815781 0.442858 -0.129992 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.881758 0.514404 -0.184124 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.65478(12) 0.81958(11) -0.24807(8) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.597673 0.833148 -0.220941 0.033 Uiso 1 1 calc R . . . .
C11 C 0.63683(16) 0.87647(13) -0.30882(9) 0.0410(4) Uani 1 1 d . . . . .
H11A H 0.579627 0.849553 -0.319788 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.696672 0.875953 -0.336748 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.622656 0.940417 -0.308945 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.74881(15) 0.85753(13) -0.23271(10) 0.0399(4) Uani 1 1 d . . . . .
H12A H 0.804337 0.862772 -0.264293 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.766635 0.815294 -0.196667 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.735525 0.918756 -0.227366 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.75478(11) 0.66113(11) -0.28350(7) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.753054 0.591910 -0.272755 0.028 Uiso 1 1 calc R . . . .
C14 C 0.74716(13) 0.69481(14) -0.34876(7) 0.0334(4) Uani 1 1 d . . . . .
H14A H 0.763130 0.761410 -0.363597 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.678906 0.683037 -0.354937 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.794590 0.661477 -0.369424 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.85847(12) 0.68890(13) -0.27403(8) 0.0322(4) Uani 1 1 d . . . . .
H15A H 0.859718 0.678813 -0.232397 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.872730 0.754506 -0.294868 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.909299 0.651133 -0.288770 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.33021(11) 0.71355(11) -0.09366(7) 0.0229(3) Uani 1 1 d . . . . .
C17 C 0.26727(12) 0.64590(12) -0.05170(7) 0.0269(3) Uani 1 1 d . . . . .
C18 C 0.25931(17) 0.54748(13) -0.05354(8) 0.0399(4) Uani 1 1 d . . . . .
H18A H 0.299510 0.507948 -0.025892 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.284118 0.544452 -0.092860 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.189106 0.525921 -0.043073 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.20914(12) 0.66935(14) -0.00616(7) 0.0309(3) Uani 1 1 d . . . . .
H19 H 0.165569 0.623476 0.021274 0.037 Uiso 1 1 calc R . . . .
C20 C 0.21269(13) 0.75724(15) 0.00049(8) 0.0344(4) Uani 1 1 d . . . . .
C21 C 0.14657(18) 0.78114(19) 0.04970(10) 0.0514(6) Uani 1 1 d . . . . .
H21A H 0.165217 0.744161 0.086983 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.076344 0.767563 0.048153 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.155349 0.847146 0.045797 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.28027(14) 0.82093(13) -0.03845(8) 0.0336(4) Uani 1 1 d . . . . .
H22 H 0.286145 0.880646 -0.033371 0.040 Uiso 1 1 calc R . . . .
C23 C 0.34052(12) 0.80133(12) -0.08509(7) 0.0274(3) Uani 1 1 d . . . . .
C24 C 0.41376(14) 0.87580(13) -0.12320(9) 0.0356(4) Uani 1 1 d . . . . .
H24A H 0.377153 0.926708 -0.146084 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.459217 0.850043 -0.149461 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.452596 0.899122 -0.098849 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.24433(12) 0.65049(12) -0.20989(7) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.257057 0.583690 -0.191456 0.032 Uiso 1 1 calc R . . . .
C26 C 0.14904(13) 0.67016(16) -0.17317(9) 0.0411(4) Uani 1 1 d . . . . .
H26A H 0.117842 0.725539 -0.195551 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.166393 0.680441 -0.137592 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.102033 0.617079 -0.162929 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.22102(14) 0.65418(13) -0.27037(8) 0.0338(4) Uani 1 1 d . . . . .
H27A H 0.282629 0.645275 -0.294623 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.193680 0.714591 -0.288262 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.171820 0.605053 -0.266986 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.34691(12) 0.83800(11) -0.24302(7) 0.0260(3) Uani 1 1 d . . . . .
H28 H 0.405212 0.870199 -0.235058 0.031 Uiso 1 1 calc R . . . .
C29 C 0.25234(14) 0.87631(13) -0.21585(9) 0.0364(4) Uani 1 1 d . . . . .
H29A H 0.244189 0.850291 -0.173456 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.193699 0.859113 -0.230602 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.258780 0.943969 -0.226152 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.35049(13) 0.86700(12) -0.30919(8) 0.0312(3) Uani 1 1 d . . . . .
H30A H 0.299416 0.831501 -0.319482 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.416854 0.854760 -0.327311 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.337488 0.933284 -0.323133 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.42719(13) 0.37102(11) -0.11642(6) 0.0248(3) Uani 1 1 d . . . . .
C32 C 0.33046(14) 0.33040(11) -0.10543(7) 0.0291(3) Uani 1 1 d . . . . .
C33 C 0.24014(14) 0.38048(13) -0.12769(9) 0.0365(4) Uani 1 1 d . . . . .
H33A H 0.217873 0.353680 -0.156284 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.257709 0.446256 -0.146079 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.186038 0.374099 -0.095197 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.31585(16) 0.23801(12) -0.07202(8) 0.0368(4) Uani 1 1 d . . . . .
H34 H 0.250951 0.210159 -0.065824 0.044 Uiso 1 1 calc R . . . .
C35 C 0.39214(18) 0.18526(13) -0.04751(8) 0.0409(5) Uani 1 1 d . . . . .
C36 C 0.3752(2) 0.08390(15) -0.01410(11) 0.0610(7) Uani 1 1 d . . . . .
H36A H 0.306181 0.073559 0.005979 0.091 Uiso 1 1 calc GR . . . .
H36B H 0.421853 0.066113 0.014511 0.091 Uiso 1 1 calc GR . . . .
H36C H 0.386453 0.046341 -0.041139 0.091 Uiso 1 1 calc GR . . . .
C37 C 0.48399(17) 0.22891(13) -0.05422(8) 0.0395(4) Uani 1 1 d . . . . .
H37 H 0.536073 0.195058 -0.035619 0.047 Uiso 1 1 calc R . . . .
C38 C 0.60510(16) 0.36245(15) -0.09105(9) 0.0428(5) Uani 1 1 d . . . . .
H38A H 0.607219 0.385938 -0.057587 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.619147 0.413526 -0.127046 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.655557 0.315006 -0.090963 0.064 Uiso 1 1 calc GR . . . .
C39 C 0.59756(13) 0.43785(11) -0.24741(7) 0.0266(3) Uani 1 1 d . . . . .
H39 H 0.648148 0.463824 -0.229438 0.032 Uiso 1 1 calc R . . . .
C40 C 0.63416(15) 0.47008(13) -0.31274(8) 0.0357(4) Uani 1 1 d . . . . .
H40A H 0.623592 0.536656 -0.327872 0.054 Uiso 1 1 calc GR . . . .
H40B H 0.596651 0.436297 -0.332413 0.054 Uiso 1 1 calc GR . . . .
H40C H 0.705696 0.457958 -0.319829 0.054 Uiso 1 1 calc GR . . . .
C41 C 0.60670(17) 0.33216(13) -0.22502(9) 0.0412(4) Uani 1 1 d . . . . .
H41A H 0.578594 0.303048 -0.250828 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.569873 0.309267 -0.185635 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.677459 0.316797 -0.224325 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.37899(13) 0.44564(12) -0.26004(7) 0.0283(3) Uani 1 1 d . . . . .
H42 H 0.313615 0.463885 -0.241968 0.034 Uiso 1 1 calc R . . . .
C43 C 0.38317(15) 0.48882(13) -0.32604(8) 0.0362(4) Uani 1 1 d . . . . .
H43A H 0.441220 0.465706 -0.346320 0.054 Uiso 1 1 calc GR . . . .
H43B H 0.389219 0.556416 -0.335540 0.054 Uiso 1 1 calc GR . . . .
H43C H 0.321742 0.471870 -0.338314 0.054 Uiso 1 1 calc GR . . . .
C44 C 0.37287(18) 0.33968(13) -0.24641(9) 0.0413(5) Uani 1 1 d . . . . .
H44A H 0.381883 0.310942 -0.205759 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.425600 0.319630 -0.271949 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.307219 0.320886 -0.252831 0.062 Uiso 1 1 calc GR . . . .
C45 C 0.48571(12) 0.70307(11) -0.34533(7) 0.0261(3) Uani 1 1 d . . . . .
C46 C 0.45476(15) 0.77089(14) -0.45321(7) 0.0364(4) Uani 1 1 d . . . . .
C47 C 0.3421(2) 0.7554(2) -0.45052(12) 0.0622(7) Uani 1 1 d . . . . .
H47A H 0.305234 0.790482 -0.426421 0.093 Uiso 1 1 calc GR . . . .
H47B H 0.324849 0.689237 -0.433529 0.093 Uiso 1 1 calc GR . . . .
H47C H 0.323979 0.776411 -0.489878 0.093 Uiso 1 1 calc GR . . . .
C48 C 0.4774(3) 0.8742(2) -0.47215(13) 0.0762(9) Uani 1 1 d . . . . .
H48A H 0.547897 0.885414 -0.469782 0.114 Uiso 1 1 calc GR . . . .
H48B H 0.434518 0.903235 -0.446614 0.114 Uiso 1 1 calc GR . . . .
H48C H 0.464588 0.900885 -0.512321 0.114 Uiso 1 1 calc GR . . . .
C49 C 0.5153(3) 0.7177(3) -0.48881(11) 0.1165(18) Uani 1 1 d . . . . .
H49A H 0.501207 0.651251 -0.471000 0.175 Uiso 1 1 calc GR . . . .
H49B H 0.586749 0.731029 -0.490445 0.175 Uiso 1 1 calc GR . . . .
H49C H 0.497607 0.736172 -0.528289 0.175 Uiso 1 1 calc GR . . . .
I1 I 0.496(3) 0.516(2) -0.0169(11) 0.0445(3) Uani 0.0043(4) 1 d . . P A 2
F1 F 0.90756(17) 1.45577(12) -0.27601(7) 0.0825(6) Uani 1 1 d . . . . .
F2 F 0.9337(2) 1.33967(11) -0.20646(6) 0.0966(7) Uani 1 1 d . . . . .
F3 F 1.05115(17) 1.43702(14) -0.25122(9) 0.0959(7) Uani 1 1 d . . . . .
F4 F 1.28696(10) 1.31858(11) -0.37865(8) 0.0677(4) Uani 1 1 d . . . . .
F5 F 1.24959(11) 1.17932(12) -0.37421(12) 0.0983(8) Uani 1 1 d . . . . .
F6 F 1.22594(12) 1.28826(19) -0.44810(9) 0.1026(8) Uani 1 1 d . . . . .
F7 F 1.13457(8) 0.94920(9) -0.34138(6) 0.0503(3) Uani 1 1 d . . . . .
F8 F 1.02185(10) 0.85820(10) -0.28279(6) 0.0556(4) Uani 1 1 d . . . . .
F9 F 1.08715(12) 0.82787(10) -0.36046(8) 0.0708(5) Uani 1 1 d . . . . .
F10 F 0.79893(14) 1.02283(10) -0.53004(6) 0.0664(4) Uani 1 1 d . . . . .
F11 F 0.73316(12) 0.90578(15) -0.46336(7) 0.0824(6) Uani 1 1 d . . . . .
F12 F 0.87531(13) 0.89774(12) -0.51109(8) 0.0736(5) Uani 1 1 d . . . . .
F13 F 1.01460(16) 1.44929(14) -0.59277(9) 0.1016(7) Uani 1 1 d . . . . .
F14 F 1.00836(14) 1.30767(11) -0.58606(7) 0.0784(6) Uani 1 1 d . . . . .
F15 F 0.90829(15) 1.4003(2) -0.63085(6) 0.1139(9) Uani 1 1 d . . . . .
F16 F 0.63107(12) 1.52239(11) -0.52368(5) 0.0634(4) Uani 1 1 d . . . . .
F17 F 0.68469(12) 1.54553(9) -0.44954(6) 0.0596(4) Uani 1 1 d . . . . .
F18 F 0.57503(9) 1.43795(10) -0.43737(5) 0.0515(3) Uani 1 1 d . . . . .
F22 F 0.44663(11) 1.20821(11) -0.34469(9) 0.0755(5) Uani 1 1 d . . . . .
F23 F 0.39645(12) 1.0888(2) -0.27507(8) 0.1101(9) Uani 1 1 d . . . . .
F24 F 0.47108(11) 1.07746(12) -0.35571(8) 0.0712(5) Uani 1 1 d . . . . .
C50 C 0.93829(12) 1.23433(11) -0.35104(7) 0.0244(3) Uani 1 1 d . . . . .
C51 C 0.92186(14) 1.28979(12) -0.31358(7) 0.0307(3) Uani 1 1 d . . . . .
H51 H 0.855235 1.296522 -0.296795 0.037 Uiso 1 1 calc R . . . .
C52 C 0.99959(16) 1.33534(13) -0.30010(8) 0.0372(4) Uani 1 1 d . . . . .
C53 C 0.9735(2) 1.39131(16) -0.25824(10) 0.0548(6) Uani 1 1 d . . . . .
C54 C 1.09724(16) 1.32868(14) -0.32392(9) 0.0401(4) Uani 1 1 d . . . . .
H54 H 1.150418 1.359499 -0.314407 0.048 Uiso 1 1 calc R . . . .
C55 C 1.11585(14) 1.27573(13) -0.36219(9) 0.0351(4) Uani 1 1 d . . . . .
C56 C 1.21923(16) 1.26573(19) -0.39018(13) 0.0558(6) Uani 1 1 d . . . . .
C57 C 1.03796(12) 1.22946(12) -0.37525(8) 0.0283(3) Uani 1 1 d . . . . .
H57 H 1.052914 1.193390 -0.401434 0.034 Uiso 1 1 calc R . . . .
C58 C 0.87968(11) 1.09334(11) -0.38813(7) 0.0219(3) Uani 1 1 d . . . . .
C59 C 0.94683(12) 1.03328(11) -0.35794(7) 0.0250(3) Uani 1 1 d . . . . .
H59 H 0.973418 1.048444 -0.327487 0.030 Uiso 1 1 calc R . . . .
C60 C 0.97592(12) 0.95219(11) -0.37103(7) 0.0272(3) Uani 1 1 d . . . . .
C61 C 1.05448(14) 0.89687(13) -0.33934(9) 0.0379(4) Uani 1 1 d . . . . .
C62 C 0.93634(12) 0.92473(11) -0.41316(7) 0.0273(3) Uani 1 1 d . . . . .
H62 H 0.956069 0.869038 -0.421888 0.033 Uiso 1 1 calc R . . . .
C63 C 0.86663(12) 0.98156(11) -0.44230(7) 0.0250(3) Uani 1 1 d . . . . .
C64 C 0.81845(15) 0.95211(13) -0.48636(8) 0.0346(4) Uani 1 1 d . . . . .
C65 C 0.83965(11) 1.06399(11) -0.43025(7) 0.0232(3) Uani 1 1 d . . . . .
H65 H 0.792433 1.101680 -0.451327 0.028 Uiso 1 1 calc R . . . .
C66 C 0.82339(11) 1.27110(11) -0.42928(7) 0.0220(3) Uani 1 1 d . . . . .
C67 C 0.74939(12) 1.33647(11) -0.42781(7) 0.0245(3) Uani 1 1 d . . . . .
H67 H 0.704084 1.329098 -0.392997 0.029 Uiso 1 1 calc R . . . .
C68 C 0.73990(13) 1.41228(12) -0.47586(7) 0.0280(3) Uani 1 1 d . . . . .
C69 C 0.65816(16) 1.47937(15) -0.47177(8) 0.0415(5) Uani 1 1 d . . . . .
C70 C 0.80576(14) 1.42721(12) -0.52691(7) 0.0308(3) Uani 1 1 d . . . . .
H70 H 0.800316 1.479609 -0.559304 0.037 Uiso 1 1 calc R . . . .
C71 C 0.88013(13) 1.36327(12) -0.52937(7) 0.0291(3) Uani 1 1 d . . . . .
C72 C 0.95256(16) 1.37933(15) -0.58442(9) 0.0432(5) Uani 1 1 d . . . . .
C73 C 0.88797(12) 1.28712(11) -0.48203(7) 0.0261(3) Uani 1 1 d . . . . .
H73 H 0.938958 1.244088 -0.485362 0.031 Uiso 1 1 calc R . . . .
C74 C 0.74903(12) 1.15863(10) -0.32157(7) 0.0236(3) Uani 1 1 d . . . . .
C75 C 0.75485(13) 1.13106(11) -0.26183(7) 0.0265(3) Uani 1 1 d . . . . .
H75 H 0.818294 1.132282 -0.249264 0.032 Uiso 1 1 calc R . . . .
C76 C 0.67047(14) 1.10192(11) -0.22031(7) 0.0309(4) Uani 1 1 d . . . . .
C77 C 0.68150(18) 1.07598(14) -0.15710(8) 0.0426(5) Uani 1 1 d . . . . .
C78 C 0.57672(14) 1.09781(12) -0.23638(8) 0.0334(4) Uani 1 1 d . . . . .
H78 H 0.519154 1.078436 -0.208010 0.040 Uiso 1 1 calc R . . . .
C79 C 0.56952(13) 1.12283(12) -0.29507(8) 0.0305(3) Uani 1 1 d . . . . .
C80 C 0.47051(15) 1.12270(15) -0.31593(10) 0.0434(5) Uani 1 1 d . . . . .
C81 C 0.65360(12) 1.15220(11) -0.33646(7) 0.0263(3) Uani 1 1 d . . . . .
H81 H 0.645917 1.168559 -0.376445 0.032 Uiso 1 1 calc R . . . .
B1 B 0.84629(12) 1.18855(12) -0.37191(7) 0.0215(3) Uani 1 1 d . . . . .
F25A F 0.7413(6) 1.0072(6) -0.1413(3) 0.082(2) Uani 0.575(16) 1 d . . P B 2
F26A F 0.5958(4) 1.0523(7) -0.1229(2) 0.099(3) Uani 0.575(16) 1 d . . P B 2
F27A F 0.7195(8) 1.1429(3) -0.1429(3) 0.081(2) Uani 0.575(16) 1 d . . P B 2
F25 F 0.7012(18) 0.9914(7) -0.1370(4) 0.129(5) Uani 0.425(16) 1 d . . P B 1
F26 F 0.6064(10) 1.0888(11) -0.1238(4) 0.119(5) Uani 0.425(16) 1 d . . P B 1
F27 F 0.7527(17) 1.1234(12) -0.1453(4) 0.143(6) Uani 0.425(16) 1 d . . P B 1
O1 O 0.50748(12) 0.54972(11) -0.05783(6) 0.0445(3) Uani 0.9957(4) 1 d D . P A 1
H1 H 0.5518(16) 0.5578(19) -0.0331(6) 0.067 Uiso 0.9957(4) 1 d DR . P A 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
Zr1 Co1 2.8396(3) . ?
Zr1 P1 2.9647(4) . ?
Zr1 P2 2.9467(4) . ?
Zr1 P3 2.9626(4) . ?
Zr1 N1 2.1296(12) . ?
Zr1 N2 2.1220(12) . ?
Zr1 N3 2.1402(13) . ?
Zr1 I1 2.85(3) . ?
Zr1 O1 1.9209(13) . ?
Co1 P1 2.3150(4) . ?
Co1 P2 2.3328(4) . ?
Co1 P3 2.3242(4) . ?
Co1 C45 1.9804(16) . ?
P1 N1 1.6819(13) . ?
P1 C10 1.8588(16) . ?
P1 C13 1.8633(15) . ?
P2 N2 1.6859(13) . ?
P2 C25 1.8604(16) . ?
P2 C28 1.8578(16) . ?
P3 N3 1.6883(13) . ?
P3 C39 1.8575(16) . ?
P3 C42 1.8636(16) . ?
N1 C1 1.4442(18) . ?
N2 C16 1.4448(19) . ?
N3 C31 1.4467(19) . ?
N4 C45 1.146(2) . ?
N4 C46 1.468(2) . ?
C1 C2 1.407(2) . ?
C1 C8 1.407(2) . ?
C01E C31 1.412(2) . ?
C01E C37 1.396(2) . ?
C01E C38 1.497(3) . ?
C2 C3 1.506(2) . ?
C2 C4 1.392(2) . ?
C4 C5 1.383(3) . ?
C5 C6 1.511(2) . ?
C5 C7 1.381(3) . ?
C7 C8 1.397(2) . ?
C8 C9 1.503(2) . ?
C10 C11 1.526(3) . ?
C10 C12 1.534(2) . ?
C13 C14 1.535(2) . ?
C13 C15 1.532(2) . ?
C16 C17 1.407(2) . ?
C16 C23 1.411(2) . ?
C17 C18 1.504(3) . ?
C17 C19 1.392(2) . ?
C19 C20 1.384(3) . ?
C20 C21 1.515(2) . ?
C20 C22 1.380(3) . ?
C22 C23 1.400(2) . ?
C23 C24 1.506(3) . ?
C25 C26 1.535(2) . ?
C25 C27 1.529(2) . ?
C28 C29 1.536(2) . ?
C28 C30 1.532(2) . ?
C31 C32 1.407(2) . ?
C32 C33 1.506(3) . ?
C32 C34 1.395(2) . ?
C34 C35 1.385(3) . ?
C35 C36 1.512(3) . ?
C35 C37 1.378(3) . ?
C39 C40 1.528(2) . ?
C39 C41 1.537(2) . ?
C42 C43 1.538(2) . ?
C42 C44 1.537(2) . ?
C46 C47 1.531(3) . ?
C46 C48 1.515(3) . ?
C46 C49 1.497(3) . ?
I1 I1 0.84(5) 2_665 ?
F1 C53 1.327(3) . ?
F2 C53 1.315(3) . ?
F3 C53 1.320(3) . ?
F4 C56 1.331(3) . ?
F5 C56 1.324(3) . ?
F6 C56 1.337(3) . ?
F7 C61 1.334(2) . ?
F8 C61 1.339(2) . ?
F9 C61 1.332(2) . ?
F10 C64 1.321(2) . ?
F11 C64 1.319(2) . ?
F12 C64 1.326(2) . ?
F13 C72 1.308(3) . ?
F14 C72 1.315(2) . ?
F15 C72 1.305(3) . ?
F16 C69 1.338(2) . ?
F17 C69 1.339(3) . ?
F18 C69 1.342(3) . ?
F22 C80 1.335(3) . ?
F23 C80 1.298(3) . ?
F24 C80 1.334(3) . ?
C50 C51 1.398(2) . ?
C50 C57 1.399(2) . ?
C50 B1 1.636(2) . ?
C51 C52 1.388(3) . ?
C52 C53 1.503(3) . ?
C52 C54 1.377(3) . ?
C54 C55 1.387(3) . ?
C55 C56 1.489(3) . ?
C55 C57 1.391(2) . ?
C58 C59 1.398(2) . ?
C58 C65 1.399(2) . ?
C58 B1 1.637(2) . ?
C59 C60 1.388(2) . ?
C60 C61 1.497(2) . ?
C60 C62 1.381(2) . ?
C62 C63 1.389(2) . ?
C63 C64 1.498(2) . ?
C63 C65 1.390(2) . ?
C66 C67 1.397(2) . ?
C66 C73 1.404(2) . ?
C66 B1 1.640(2) . ?
C67 C68 1.396(2) . ?
C68 C69 1.498(2) . ?
C68 C70 1.382(2) . ?
C70 C71 1.389(2) . ?
C71 C72 1.500(2) . ?
C71 C73 1.384(2) . ?
C74 C75 1.401(2) . ?
C74 C81 1.397(2) . ?
C74 B1 1.633(2) . ?
C75 C76 1.393(2) . ?
C76 C77 1.498(3) . ?
C76 C78 1.382(3) . ?
C77 F25A 1.306(6) . ?
C77 F26A 1.313(6) . ?
C77 F27A 1.291(6) . ?
C77 F25 1.266(8) . ?
C77 F26 1.254(8) . ?
C77 F27 1.316(13) . ?
C78 C79 1.381(3) . ?
C79 C80 1.493(3) . ?
C79 C81 1.389(2) . ?

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
Co1 Zr1 P1 46.950(9) . . ?
Co1 Zr1 P2 47.507(9) . . ?
Co1 Zr1 P3 47.169(9) . . ?
Co1 Zr1 I1 178.2(7) . . ?
P2 Zr1 P1 79.666(12) . . ?
P2 Zr1 P3 78.712(12) . . ?
P3 Zr1 P1 78.363(12) . . ?
N1 Zr1 Co1 80.06(3) . . ?
N1 Zr1 P1 33.78(3) . . ?
N1 Zr1 P2 110.03(4) . . ?
N1 Zr1 P3 98.56(3) . . ?
N1 Zr1 N3 119.61(5) . . ?
N1 Zr1 I1 101.0(7) . . ?
N2 Zr1 Co1 80.50(3) . . ?
N2 Zr1 P1 98.55(4) . . ?
N2 Zr1 P2 34.20(3) . . ?
N2 Zr1 P3 110.31(3) . . ?
N2 Zr1 N1 116.20(5) . . ?
N2 Zr1 N3 115.52(5) . . ?
N2 Zr1 I1 100.3(7) . . ?
N3 Zr1 Co1 79.80(3) . . ?
N3 Zr1 P1 110.23(3) . . ?
N3 Zr1 P2 96.03(3) . . ?
N3 Zr1 P3 34.05(3) . . ?
N3 Zr1 I1 98.4(7) . . ?
I1 Zr1 P1 134.3(7) . . ?
I1 Zr1 P2 133.0(7) . . ?
I1 Zr1 P3 131.1(7) . . ?
O1 Zr1 Co1 175.05(5) . . ?
O1 Zr1 P1 128.24(5) . . ?
O1 Zr1 P2 133.79(5) . . ?
O1 Zr1 P3 136.12(5) . . ?
O1 Zr1 N1 95.35(6) . . ?
O1 Zr1 N2 100.08(6) . . ?
O1 Zr1 N3 104.22(6) . . ?
P1 Co1 Zr1 69.367(11) . . ?
P1 Co1 P2 109.118(16) . . ?
P1 Co1 P3 107.646(15) . . ?
P2 Co1 Zr1 68.655(11) . . ?
P3 Co1 Zr1 69.195(11) . . ?
P3 Co1 P2 107.156(16) . . ?
C45 Co1 Zr1 175.71(5) . . ?
C45 Co1 P1 112.96(5) . . ?
C45 Co1 P2 107.06(5) . . ?
C45 Co1 P3 112.71(5) . . ?
Co1 P1 Zr1 63.684(11) . . ?
N1 P1 Zr1 44.75(4) . . ?
N1 P1 Co1 107.35(5) . . ?
N1 P1 C10 109.49(7) . . ?
N1 P1 C13 109.97(7) . . ?
C10 P1 Zr1 116.02(5) . . ?
C10 P1 Co1 110.96(6) . . ?
C10 P1 C13 107.81(7) . . ?
C13 P1 Zr1 134.61(5) . . ?
C13 P1 Co1 111.26(5) . . ?
Co1 P2 Zr1 63.839(11) . . ?
N2 P2 Zr1 45.03(4) . . ?
N2 P2 Co1 106.95(5) . . ?
N2 P2 C25 108.35(7) . . ?
N2 P2 C28 109.94(7) . . ?
C25 P2 Zr1 110.74(5) . . ?
C25 P2 Co1 109.86(6) . . ?
C28 P2 Zr1 139.21(5) . . ?
C28 P2 Co1 113.65(5) . . ?
C28 P2 C25 107.99(7) . . ?
Co1 P3 Zr1 63.635(11) . . ?
N3 P3 Zr1 45.22(4) . . ?
N3 P3 Co1 106.58(5) . . ?
N3 P3 C39 109.11(7) . . ?
N3 P3 C42 110.02(7) . . ?
C39 P3 Zr1 110.71(5) . . ?
C39 P3 Co1 110.29(5) . . ?
C39 P3 C42 107.62(8) . . ?
C42 P3 Zr1 139.78(6) . . ?
C42 P3 Co1 113.18(6) . . ?
P1 N1 Zr1 101.48(6) . . ?
C1 N1 Zr1 127.38(9) . . ?
C1 N1 P1 129.47(10) . . ?
P2 N2 Zr1 100.78(6) . . ?
C16 N2 Zr1 127.58(10) . . ?
C16 N2 P2 129.44(10) . . ?
P3 N3 Zr1 100.73(6) . . ?
C31 N3 Zr1 130.58(10) . . ?
C31 N3 P3 126.38(10) . . ?
C45 N4 C46 175.41(17) . . ?
C2 C1 N1 120.14(14) . . ?
C8 C1 N1 121.26(14) . . ?
C8 C1 C2 118.48(14) . . ?
C31 C01E C38 122.58(16) . . ?
C37 C01E C31 119.15(18) . . ?
C37 C01E C38 118.26(17) . . ?
C1 C2 C3 122.20(15) . . ?
C4 C2 C1 119.66(16) . . ?
C4 C2 C3 118.14(16) . . ?
C5 C4 C2 122.29(17) . . ?
C4 C5 C6 121.66(19) . . ?
C7 C5 C4 117.45(16) . . ?
C7 C5 C6 120.88(19) . . ?
C5 C7 C8 122.50(17) . . ?
C1 C8 C9 123.62(14) . . ?
C7 C8 C1 119.30(16) . . ?
C7 C8 C9 117.08(15) . . ?
C11 C10 P1 112.47(12) . . ?
C11 C10 C12 109.43(15) . . ?
C12 C10 P1 117.58(12) . . ?
C14 C13 P1 113.28(11) . . ?
C15 C13 P1 116.28(11) . . ?
C15 C13 C14 108.80(13) . . ?
C17 C16 N2 119.73(14) . . ?
C17 C16 C23 118.66(14) . . ?
C23 C16 N2 121.49(14) . . ?
C16 C17 C18 122.78(15) . . ?
C19 C17 C16 119.73(16) . . ?
C19 C17 C18 117.49(16) . . ?
C20 C19 C17 122.20(17) . . ?
C19 C20 C21 120.87(19) . . ?
C22 C20 C19 117.42(16) . . ?
C22 C20 C21 121.70(19) . . ?
C20 C22 C23 122.84(17) . . ?
C16 C23 C24 123.67(15) . . ?
C22 C23 C16 118.76(16) . . ?
C22 C23 C24 117.56(16) . . ?
C26 C25 P2 119.08(13) . . ?
C27 C25 P2 113.54(12) . . ?
C27 C25 C26 109.34(14) . . ?
C29 C28 P2 114.68(12) . . ?
C30 C28 P2 113.26(11) . . ?
C30 C28 C29 109.11(14) . . ?
C01E C31 N3 119.75(15) . . ?
C32 C31 N3 121.41(14) . . ?
C32 C31 C01E 118.82(15) . . ?
C31 C32 C33 124.05(15) . . ?
C34 C32 C31 118.89(17) . . ?
C34 C32 C33 117.06(16) . . ?
C35 C34 C32 122.65(19) . . ?
C34 C35 C36 121.3(2) . . ?
C37 C35 C34 117.46(17) . . ?
C37 C35 C36 121.2(2) . . ?
C35 C37 C01E 122.43(19) . . ?
C40 C39 P3 111.73(12) . . ?
C40 C39 C41 109.05(14) . . ?
C41 C39 P3 119.59(13) . . ?
C43 C42 P3 113.75(12) . . ?
C44 C42 P3 115.67(13) . . ?
C44 C42 C43 108.54(14) . . ?
N4 C45 Co1 177.06(15) . . ?
N4 C46 C47 105.81(16) . . ?
N4 C46 C48 107.72(18) . . ?
N4 C46 C49 107.23(16) . . ?
C48 C46 C47 108.5(2) . . ?
C49 C46 C47 112.0(3) . . ?
C49 C46 C48 115.1(3) . . ?
I1 I1 Zr1 165(5) 2_665 . ?
C51 C50 C57 115.71(15) . . ?
C51 C50 B1 122.35(14) . . ?
C57 C50 B1 121.51(14) . . ?
C52 C51 C50 122.24(17) . . ?
C51 C52 C53 117.7(2) . . ?
C54 C52 C51 121.02(17) . . ?
C54 C52 C53 121.29(19) . . ?
F1 C53 C52 112.26(19) . . ?
F2 C53 F1 106.4(2) . . ?
F2 C53 F3 107.3(2) . . ?
F2 C53 C52 112.16(18) . . ?
F3 C53 F1 104.9(2) . . ?
F3 C53 C52 113.2(2) . . ?
C52 C54 C55 118.17(17) . . ?
C54 C55 C56 121.45(18) . . ?
C54 C55 C57 120.73(18) . . ?
C57 C55 C56 117.82(18) . . ?
F4 C56 F6 106.6(2) . . ?
F4 C56 C55 113.1(2) . . ?
F5 C56 F4 107.2(2) . . ?
F5 C56 F6 104.9(2) . . ?
F5 C56 C55 112.5(2) . . ?
F6 C56 C55 112.1(2) . . ?
C55 C57 C50 122.11(16) . . ?
C59 C58 C65 115.64(14) . . ?
C59 C58 B1 121.32(14) . . ?
C65 C58 B1 122.95(13) . . ?
C60 C59 C58 122.14(15) . . ?
C59 C60 C61 117.73(16) . . ?
C62 C60 C59 121.37(14) . . ?
C62 C60 C61 120.87(16) . . ?
F7 C61 F8 105.74(17) . . ?
F7 C61 C60 111.87(15) . . ?
F8 C61 C60 112.50(16) . . ?
F9 C61 F7 106.86(17) . . ?
F9 C61 F8 106.25(17) . . ?
F9 C61 C60 113.12(17) . . ?
C60 C62 C63 117.55(15) . . ?
C62 C63 C64 119.20(15) . . ?
C62 C63 C65 120.99(15) . . ?
C65 C63 C64 119.79(15) . . ?
F10 C64 F12 104.89(17) . . ?
F10 C64 C63 112.73(15) . . ?
F11 C64 F10 107.08(18) . . ?
F11 C64 F12 106.34(18) . . ?
F11 C64 C63 112.05(16) . . ?
F12 C64 C63 113.21(16) . . ?
C63 C65 C58 122.23(14) . . ?
C67 C66 C73 115.62(14) . . ?
C67 C66 B1 123.72(13) . . ?
C73 C66 B1 120.13(13) . . ?
C68 C67 C66 122.09(15) . . ?
C67 C68 C69 119.55(15) . . ?
C70 C68 C67 120.99(15) . . ?
C70 C68 C69 119.45(15) . . ?
F16 C69 F17 106.84(17) . . ?
F16 C69 F18 106.66(18) . . ?
F16 C69 C68 112.19(15) . . ?
F17 C69 F18 105.93(16) . . ?
F17 C69 C68 112.49(18) . . ?
F18 C69 C68 112.29(16) . . ?
C68 C70 C71 117.95(15) . . ?
C70 C71 C72 118.35(16) . . ?
C73 C71 C70 120.86(15) . . ?
C73 C71 C72 120.79(16) . . ?
F13 C72 F14 106.2(2) . . ?
F13 C72 C71 112.61(19) . . ?
F14 C72 C71 113.39(16) . . ?
F15 C72 F13 104.3(2) . . ?
F15 C72 F14 106.9(2) . . ?
F15 C72 C71 112.77(18) . . ?
C71 C73 C66 122.46(15) . . ?
C75 C74 B1 123.84(14) . . ?
C81 C74 C75 115.42(15) . . ?
C81 C74 B1 120.56(14) . . ?
C76 C75 C74 122.02(16) . . ?
C75 C76 C77 119.30(18) . . ?
C78 C76 C75 121.20(16) . . ?
C78 C76 C77 119.49(17) . . ?
F25A C77 C76 113.6(4) . . ?
F25A C77 F26A 106.6(5) . . ?
F26A C77 C76 112.8(3) . . ?
F27A C77 C76 112.4(3) . . ?
F27A C77 F25A 104.5(5) . . ?
F27A C77 F26A 106.2(5) . . ?
F25 C77 C76 112.6(5) . . ?
F25 C77 F27 106.1(8) . . ?
F26 C77 C76 115.7(5) . . ?
F26 C77 F25 105.1(7) . . ?
F26 C77 F27 102.5(8) . . ?
F27 C77 C76 113.9(4) . . ?
C79 C78 C76 117.78(16) . . ?
C78 C79 C80 121.00(17) . . ?
C78 C79 C81 121.01(16) . . ?
C81 C79 C80 117.95(17) . . ?
F22 C80 C79 111.16(16) . . ?
F23 C80 F22 107.4(2) . . ?
F23 C80 F24 107.6(2) . . ?
F23 C80 C79 114.4(2) . . ?
F24 C80 F22 102.5(2) . . ?
F24 C80 C79 112.89(17) . . ?
C79 C81 C74 122.55(16) . . ?
C50 B1 C58 111.48(12) . . ?
C50 B1 C66 102.24(12) . . ?
C58 B1 C66 111.81(12) . . ?
C74 B1 C50 113.00(13) . . ?
C74 B1 C58 105.33(12) . . ?
C74 B1 C66 113.18(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 572.3 100.8 ?
2 0.000 0.500 0.500 27.2 1.6 ?
3 0.348 0.054 0.570 11.0 0.3 ?
4 0.652 0.946 0.430 11.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, fluorobenzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2020659'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H90 Cl Co N3 O P3 Zr, 2.5(C6 H5 F)'
_chemical_formula_sum            'C79 H102.50 Cl Co F2.50 N3 O P3 Zr'
_chemical_formula_weight         1436.14
_chemical_melting_point          ?

_vrf_PLAT910_6                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).

RESPONSE: The missing data at low theta values is due to
			the large shadow of the beamstop.
;
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8096(9)
_cell_length_b                   17.9356(12)
_cell_length_c                   18.3046(11)
_cell_angle_alpha                86.395(2)
_cell_angle_beta                 72.314(2)
_cell_angle_gamma                75.548(2)
_cell_volume                     3879.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9515
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.881
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0575 before and 0.0402 after correction. The Ratio of minimum to maximum transmission is 0.9016. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.765
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.264
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            209586
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_min         2.813
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoSource_OSU
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine--focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18001
_reflns_number_total             19229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         19229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+2.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F1(0.5) C65(0.5) C66(0.5) H66(0.5) C67(0.5) H67(0.5) C68(0.5)
 H68(0.5) C69(0.5) H69(0.5) C70(0.5) H70(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C25(H25), C28(H28), C40(H40), C43(H43)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C19(H19), C22(H22), C34(H34), C37(H37), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C),
 C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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
Zr1 Zr 0.28398(2) 0.72428(2) 0.77160(2) 0.01192(3) Uani 1 1 d . . . . .
Co1 Co 0.25048(2) 0.57065(2) 0.80843(2) 0.01395(4) Uani 1 1 d . . . . .
Cl1 Cl 0.22485(3) 0.45155(2) 0.83703(2) 0.02312(6) Uani 1 1 d . . . . .
P1 P 0.14016(2) 0.63187(2) 0.73369(2) 0.01416(6) Uani 1 1 d . . . . .
P2 P 0.19931(2) 0.64329(2) 0.91965(2) 0.01435(6) Uani 1 1 d . . . . .
P3 P 0.43718(2) 0.56497(2) 0.74147(2) 0.01597(6) Uani 1 1 d . . . . .
O1 O 0.30442(7) 0.82831(5) 0.74632(5) 0.01509(15) Uani 1 1 d . . . . .
N1 N 0.14490(8) 0.72573(6) 0.72929(6) 0.01486(18) Uani 1 1 d . . . . .
N2 N 0.24823(8) 0.72350(6) 0.89418(5) 0.01523(18) Uani 1 1 d . . . . .
N3 N 0.44552(8) 0.65424(6) 0.70838(6) 0.01615(19) Uani 1 1 d . . . . .
C1 C 0.08237(10) 0.78676(7) 0.69318(7) 0.0165(2) Uani 1 1 d . . . . .
C2 C -0.02745(10) 0.82844(7) 0.73307(7) 0.0197(2) Uani 1 1 d . . . . .
C3 C -0.08580(11) 0.81523(8) 0.81578(8) 0.0238(3) Uani 1 1 d . . . . .
H3A H -0.034679 0.775920 0.836691 0.036 Uiso 1 1 calc GR . . . .
H3B H -0.153852 0.797760 0.819487 0.036 Uiso 1 1 calc GR . . . .
H3C H -0.106888 0.863411 0.845044 0.036 Uiso 1 1 calc GR . . . .
C4 C -0.08560(11) 0.88611(8) 0.69558(9) 0.0273(3) Uani 1 1 d . . . . .
H4 H -0.160676 0.912322 0.722298 0.033 Uiso 1 1 calc R . . . .
C5 C -0.03868(12) 0.90694(9) 0.62094(9) 0.0323(3) Uani 1 1 d . . . . .
C6 C -0.10423(16) 0.97102(14) 0.58318(12) 0.0578(6) Uani 1 1 d . . . . .
H6A H -0.086333 1.019593 0.590252 0.087 Uiso 1 1 calc GR . . . .
H6B H -0.185322 0.975565 0.606482 0.087 Uiso 1 1 calc GR . . . .
H6C H -0.083641 0.959522 0.528259 0.087 Uiso 1 1 calc GR . . . .
C7 C 0.07178(12) 0.86840(9) 0.58369(8) 0.0274(3) Uani 1 1 d . . . . .
H7 H 0.106727 0.883022 0.533113 0.033 Uiso 1 1 calc R . . . .
C8 C 0.13300(10) 0.80915(7) 0.61789(7) 0.0196(2) Uani 1 1 d . . . . .
C9 C 0.25232(11) 0.77160(8) 0.57390(7) 0.0222(2) Uani 1 1 d . . . . .
H9A H 0.299035 0.760836 0.608727 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.281580 0.806117 0.533508 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.254387 0.723272 0.550690 0.033 Uiso 1 1 calc GR . . . .
C10 C -0.00990(10) 0.62455(7) 0.77196(7) 0.0190(2) Uani 1 1 d . . . . .
H10 H -0.040024 0.650910 0.823298 0.023 Uiso 1 1 calc R . . . .
C11 C -0.02051(12) 0.54105(8) 0.78724(9) 0.0276(3) Uani 1 1 d . . . . .
H11A H -0.005091 0.514709 0.738414 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.097198 0.541046 0.819428 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.033985 0.514197 0.813630 0.041 Uiso 1 1 calc GR . . . .
C12 C -0.09261(11) 0.66316(8) 0.72715(8) 0.0254(3) Uani 1 1 d . . . . .
H12A H -0.075444 0.711808 0.706080 0.038 Uiso 1 1 calc GR . . . .
H12B H -0.170091 0.673321 0.761645 0.038 Uiso 1 1 calc GR . . . .
H12C H -0.084997 0.628944 0.685172 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.19513(10) 0.59153(7) 0.63404(7) 0.0190(2) Uani 1 1 d . . . . .
H13 H 0.269476 0.605033 0.611410 0.023 Uiso 1 1 calc R . . . .
C14 C 0.12667(12) 0.62303(8) 0.57812(8) 0.0251(3) Uani 1 1 d . . . . .
H14A H 0.063866 0.598203 0.587468 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.175613 0.612206 0.525290 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.096864 0.678787 0.585938 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.22224(12) 0.50334(8) 0.63303(8) 0.0263(3) Uani 1 1 d . . . . .
H15A H 0.260742 0.483380 0.671569 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.271363 0.483869 0.582151 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.151967 0.486364 0.644730 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.24943(10) 0.78343(7) 0.94255(7) 0.0178(2) Uani 1 1 d . . . . .
C17 C 0.33892(11) 0.77589(8) 0.97476(7) 0.0218(2) Uani 1 1 d . . . . .
C18 C 0.43510(12) 0.70539(9) 0.96516(8) 0.0271(3) Uani 1 1 d . . . . .
H18A H 0.428702 0.679175 1.014377 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.506966 0.720640 0.947740 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.432230 0.670461 0.927128 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.34127(13) 0.83765(9) 1.01673(7) 0.0282(3) Uani 1 1 d . . . . .
H19 H 0.400326 0.831799 1.039452 0.034 Uiso 1 1 calc R . . . .
C20 C 0.26113(14) 0.90675(9) 1.02640(8) 0.0316(3) Uani 1 1 d . . . . .
C21 C 0.26810(18) 0.97258(12) 1.07083(11) 0.0479(5) Uani 1 1 d . . . . .
H21A H 0.244792 0.961956 1.125820 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.218041 1.020292 1.060353 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.345975 0.978206 1.055137 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.17501(13) 0.91386(8) 0.99334(8) 0.0280(3) Uani 1 1 d . . . . .
H22 H 0.119627 0.961274 0.998976 0.034 Uiso 1 1 calc R . . . .
C23 C 0.16693(11) 0.85372(7) 0.95206(7) 0.0212(2) Uani 1 1 d . . . . .
C24 C 0.07120(11) 0.86712(8) 0.91798(8) 0.0244(3) Uani 1 1 d . . . . .
H24A H 0.098759 0.843873 0.866496 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.040348 0.922599 0.914727 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.011956 0.843648 0.950447 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.04323(10) 0.67289(7) 0.96257(7) 0.0180(2) Uani 1 1 d . . . . .
H25 H 0.015369 0.706496 0.923352 0.022 Uiso 1 1 calc R . . . .
C26 C -0.01181(12) 0.60477(8) 0.97096(8) 0.0260(3) Uani 1 1 d . . . . .
H26A H 0.028824 0.568885 0.927632 0.039 Uiso 1 1 calc GR . . . .
H26B H -0.090782 0.623719 0.971636 0.039 Uiso 1 1 calc GR . . . .
H26C H -0.008615 0.578208 1.018968 0.039 Uiso 1 1 calc GR . . . .
C27 C -0.00635(12) 0.72161(8) 1.03703(8) 0.0253(3) Uani 1 1 d . . . . .
H27A H -0.008322 0.687627 1.081244 0.038 Uiso 1 1 calc GR . . . .
H27B H -0.083183 0.751182 1.040390 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.040888 0.757042 1.036847 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.25630(11) 0.59252(7) 0.99695(7) 0.0203(2) Uani 1 1 d . . . . .
H28 H 0.340389 0.582108 0.975886 0.024 Uiso 1 1 calc R . . . .
C29 C 0.22915(14) 0.51347(8) 1.01490(8) 0.0301(3) Uani 1 1 d . . . . .
H29A H 0.149470 0.520441 1.044572 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.276773 0.483586 1.044751 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.243879 0.485940 0.966854 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.22448(13) 0.63673(8) 1.07314(7) 0.0267(3) Uani 1 1 d . . . . .
H30A H 0.225818 0.690789 1.062563 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.278844 0.613859 1.101012 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.148540 0.633686 1.104329 0.040 Uiso 1 1 calc GR . . . .
C31 C 0.54330(10) 0.67929(7) 0.66181(7) 0.0175(2) Uani 1 1 d . . . . .
C32 C 0.57463(10) 0.67650(7) 0.58082(7) 0.0205(2) Uani 1 1 d . . . . .
C33 C 0.50975(11) 0.64790(8) 0.53676(8) 0.0255(3) Uani 1 1 d . . . . .
H33A H 0.445740 0.631570 0.572813 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.559549 0.604171 0.503898 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.481801 0.689397 0.504938 0.038 Uiso 1 1 calc GR . . . .
C34 C 0.66685(11) 0.70480(8) 0.53813(8) 0.0243(3) Uani 1 1 d . . . . .
H34 H 0.690043 0.699852 0.483837 0.029 Uiso 1 1 calc R . . . .
C35 C 0.72580(11) 0.73987(8) 0.57213(9) 0.0268(3) Uani 1 1 d . . . . .
C36 C 0.82224(14) 0.77346(11) 0.52543(11) 0.0416(4) Uani 1 1 d . . . . .
H36A H 0.890724 0.748680 0.539434 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.803188 0.828941 0.535845 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.835345 0.764539 0.470749 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.69158(11) 0.74462(8) 0.65155(8) 0.0245(3) Uani 1 1 d . . . . .
H37 H 0.729717 0.769420 0.675971 0.029 Uiso 1 1 calc R . . . .
C38 C 0.60328(10) 0.71432(7) 0.69687(7) 0.0200(2) Uani 1 1 d . . . . .
C39 C 0.57474(11) 0.72140(8) 0.78247(8) 0.0245(3) Uani 1 1 d . . . . .
H39A H 0.492501 0.735622 0.805098 0.037 Uiso 1 1 calc GR . . . .
H39B H 0.607130 0.761185 0.795018 0.037 Uiso 1 1 calc GR . . . .
H39C H 0.605971 0.672008 0.803107 0.037 Uiso 1 1 calc GR . . . .
C40 C 0.49556(11) 0.49357(7) 0.65986(8) 0.0223(2) Uani 1 1 d . . . . .
H40 H 0.446255 0.509964 0.625714 0.027 Uiso 1 1 calc R . . . .
C41 C 0.48311(13) 0.41258(8) 0.68689(9) 0.0306(3) Uani 1 1 d . . . . .
H41A H 0.541946 0.388700 0.710872 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.490834 0.381109 0.642805 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.408614 0.416234 0.724239 0.046 Uiso 1 1 calc GR . . . .
C42 C 0.61720(12) 0.48649(9) 0.60782(9) 0.0307(3) Uani 1 1 d . . . . .
H42A H 0.632950 0.537623 0.600223 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.626021 0.464257 0.558109 0.046 Uiso 1 1 calc GR . . . .
H42C H 0.670140 0.453073 0.631969 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.52901(10) 0.53623(8) 0.80521(8) 0.0216(2) Uani 1 1 d . . . . .
H43 H 0.507987 0.581131 0.840952 0.026 Uiso 1 1 calc R . . . .
C44 C 0.50210(12) 0.46877(9) 0.85725(9) 0.0292(3) Uani 1 1 d . . . . .
H44A H 0.420343 0.473742 0.874036 0.044 Uiso 1 1 calc GR . . . .
H44B H 0.528435 0.469329 0.902140 0.044 Uiso 1 1 calc GR . . . .
H44C H 0.540322 0.420149 0.828800 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.65727(11) 0.52271(9) 0.76834(9) 0.0299(3) Uani 1 1 d . . . . .
H45A H 0.687180 0.471948 0.743101 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.693309 0.524982 0.808061 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.673123 0.562580 0.730345 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.31876(10) 0.90525(7) 0.72577(7) 0.0161(2) Uani 1 1 d . . . . .
C47 C 0.41615(10) 0.91856(7) 0.75195(7) 0.0188(2) Uani 1 1 d . . . . .
C48 C 0.42201(11) 0.89812(8) 0.82533(8) 0.0231(2) Uani 1 1 d . . . . .
H48 H 0.368866 0.872429 0.857589 0.028 Uiso 1 1 calc R . . . .
C49 C 0.50405(13) 0.91454(9) 0.85237(8) 0.0289(3) Uani 1 1 d . . . . .
H49 H 0.506910 0.899868 0.902643 0.035 Uiso 1 1 calc R . . . .
C50 C 0.58176(13) 0.95228(10) 0.80619(9) 0.0355(3) Uani 1 1 d . . . . .
H50 H 0.638548 0.963083 0.824341 0.043 Uiso 1 1 calc R . . . .
C51 C 0.57606(15) 0.97400(12) 0.73381(10) 0.0414(4) Uani 1 1 d . . . . .
H51 H 0.628554 1.000553 0.702199 0.050 Uiso 1 1 calc R . . . .
C52 C 0.49391(13) 0.95738(9) 0.70646(8) 0.0301(3) Uani 1 1 d . . . . .
H52 H 0.490923 0.972664 0.656351 0.036 Uiso 1 1 calc R . . . .
C53 C 0.34859(10) 0.91293(7) 0.63789(7) 0.0175(2) Uani 1 1 d . . . . .
C54 C 0.44383(11) 0.86129(8) 0.59305(7) 0.0223(2) Uani 1 1 d . . . . .
H54 H 0.485295 0.821426 0.617224 0.027 Uiso 1 1 calc R . . . .
C55 C 0.47921(12) 0.86696(8) 0.51389(8) 0.0266(3) Uani 1 1 d . . . . .
H55 H 0.543933 0.830858 0.484371 0.032 Uiso 1 1 calc R . . . .
C56 C 0.42037(13) 0.92520(9) 0.47766(8) 0.0278(3) Uani 1 1 d . . . . .
H56 H 0.443707 0.928772 0.423360 0.033 Uiso 1 1 calc R . . . .
C57 C 0.32761(13) 0.97787(9) 0.52135(8) 0.0297(3) Uani 1 1 d . . . . .
H57 H 0.287866 1.018587 0.497000 0.036 Uiso 1 1 calc R . . . .
C58 C 0.29164(11) 0.97188(8) 0.60096(8) 0.0238(3) Uani 1 1 d . . . . .
H58 H 0.227463 1.008519 0.630294 0.029 Uiso 1 1 calc R . . . .
C59 C 0.20881(11) 0.96461(7) 0.76566(7) 0.0197(2) Uani 1 1 d . . . . .
C60 C 0.20463(13) 1.02258(8) 0.81431(8) 0.0285(3) Uani 1 1 d . . . . .
H60 H 0.270906 1.024697 0.826404 0.034 Uiso 1 1 calc R . . . .
C61 C 0.10419(15) 1.07764(9) 0.84554(9) 0.0376(4) Uani 1 1 d . . . . .
H61 H 0.102462 1.116312 0.879344 0.045 Uiso 1 1 calc R . . . .
C62 C 0.00754(14) 1.07644(9) 0.82781(9) 0.0363(3) Uani 1 1 d . . . . .
H62 H -0.060324 1.114583 0.848440 0.044 Uiso 1 1 calc R . . . .
C63 C 0.01038(12) 1.01893(9) 0.77953(9) 0.0317(3) Uani 1 1 d . . . . .
H63 H -0.055940 1.017584 0.767087 0.038 Uiso 1 1 calc R . . . .
C64 C 0.10968(11) 0.96327(8) 0.74926(8) 0.0246(3) Uani 1 1 d . . . . .
H64 H 0.110195 0.923705 0.716909 0.030 Uiso 1 1 calc R . . . .
F2 F 0.27671(10) 1.28253(7) 1.06987(7) 0.0544(3) Uani 1 1 d . . . . .
C71 C 0.31458(13) 1.24404(10) 1.00153(10) 0.0351(3) Uani 1 1 d . . . . .
C72 C 0.33949(18) 1.28493(11) 0.93593(12) 0.0483(4) Uani 1 1 d . . . . .
H72 H 0.330236 1.339085 0.937583 0.058 Uiso 1 1 calc R . . . .
C73 C 0.3785(3) 1.24523(15) 0.86715(14) 0.0750(8) Uani 1 1 d . . . . .
H73 H 0.397044 1.272267 0.820519 0.090 Uiso 1 1 calc R . . . .
C74 C 0.3910(3) 1.16670(15) 0.86511(14) 0.0795(9) Uani 1 1 d . . . . .
H74 H 0.417798 1.139981 0.817267 0.095 Uiso 1 1 calc R . . . .
C75 C 0.3649(2) 1.12727(12) 0.93205(13) 0.0589(6) Uani 1 1 d . . . . .
H75 H 0.373533 1.073163 0.930548 0.071 Uiso 1 1 calc R . . . .
C76 C 0.32584(16) 1.16590(11) 1.00190(11) 0.0417(4) Uani 1 1 d . . . . .
H76 H 0.307401 1.139134 1.048713 0.050 Uiso 1 1 calc R . . . .
F3 F 0.43014(15) 1.21259(13) 0.66618(11) 0.1021(6) Uani 1 1 d . . . . .
C77 C 0.31689(19) 1.22685(14) 0.68015(11) 0.0525(5) Uani 1 1 d . . . . .
C78 C 0.27317(19) 1.16952(11) 0.66675(11) 0.0493(5) Uani 1 1 d . . . . .
H78 H 0.320773 1.121053 0.646600 0.059 Uiso 1 1 calc R . . . .
C79 C 0.1601(2) 1.18326(14) 0.68284(13) 0.0600(6) Uani 1 1 d . . . . .
H79 H 0.127353 1.143772 0.674372 0.072 Uiso 1 1 calc R . . . .
C80 C 0.0911(2) 1.25407(18) 0.71152(17) 0.0752(7) Uani 1 1 d . . . . .
H80 H 0.011576 1.263313 0.722038 0.090 Uiso 1 1 calc R . . . .
C81 C 0.1379(3) 1.31102(14) 0.72475(17) 0.0767(8) Uani 1 1 d . . . . .
H81 H 0.090782 1.359520 0.745190 0.092 Uiso 1 1 calc R . . . .
C82 C 0.2524(3) 1.29764(14) 0.70839(14) 0.0685(7) Uani 1 1 d . . . . .
H82 H 0.286322 1.336617 0.716472 0.082 Uiso 1 1 calc R . . . .
F1 F 0.9086(2) 0.45762(16) 0.63647(16) 0.0547(6) Uani 0.5 1 d . . P A -1
C65 C 0.9457(10) 0.4757(7) 0.5802(7) 0.0321(18) Uani 0.5 1 d . . P A -1
C66 C 0.8873(16) 0.5428(13) 0.5479(12) 0.036(2) Uani 0.5 1 d . . P A -1
H66 H 0.814354 0.572248 0.574877 0.043 Uiso 0.5 1 calc R . P A -1
C67 C 0.944(2) 0.5607(13) 0.4766(15) 0.040(4) Uani 0.5 1 d . . P A -1
H67 H 0.911424 0.605451 0.453136 0.048 Uiso 0.5 1 calc R . P A -1
C68 C 1.0432(14) 0.5180(9) 0.4385(8) 0.045(3) Uani 0.5 1 d . . P A -1
H68 H 1.079156 0.534466 0.388968 0.055 Uiso 0.5 1 calc R . P A -1
C69 C 1.0949(16) 0.4555(13) 0.4635(14) 0.047(4) Uani 0.5 1 d . . P A -1
H69 H 1.163967 0.426366 0.430714 0.056 Uiso 0.5 1 calc R . P A -1
C70 C 1.053(2) 0.4296(14) 0.5361(17) 0.041(3) Uani 0.5 1 d . . P A -1
H70 H 1.092791 0.384755 0.555768 0.049 Uiso 0.5 1 calc R . P A -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
Zr1 Co1 2.9005(3) . ?
Zr1 P1 3.0115(3) . ?
Zr1 P2 3.0227(4) . ?
Zr1 P3 3.0102(4) . ?
Zr1 O1 1.9558(8) . ?
Zr1 N1 2.1419(10) . ?
Zr1 N2 2.1493(10) . ?
Zr1 N3 2.1516(10) . ?
Co1 Cl1 2.2471(4) . ?
Co1 P1 2.2991(3) . ?
Co1 P2 2.3169(4) . ?
Co1 P3 2.3120(4) . ?
P1 N1 1.6957(10) . ?
P1 C10 1.8705(12) . ?
P1 C13 1.8649(12) . ?
P2 N2 1.6935(10) . ?
P2 C25 1.8614(12) . ?
P2 C28 1.8703(12) . ?
P3 N3 1.6929(11) . ?
P3 C40 1.8747(13) . ?
P3 C43 1.8619(13) . ?
O1 C46 1.4489(14) . ?
N1 C1 1.4386(14) . ?
N2 C16 1.4407(15) . ?
N3 C31 1.4426(15) . ?
C1 C2 1.4108(17) . ?
C1 C8 1.4137(17) . ?
C2 C3 1.5042(18) . ?
C2 C4 1.3900(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(2) . ?
C5 C6 1.508(2) . ?
C5 C7 1.389(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.3911(18) . ?
C8 C9 1.4982(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.5381(18) . ?
C10 C12 1.5379(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5368(17) . ?
C13 C15 1.5325(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.4153(17) . ?
C16 C23 1.4097(18) . ?
C17 C18 1.506(2) . ?
C17 C19 1.3985(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.379(2) . ?
C20 C21 1.510(2) . ?
C20 C22 1.387(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.3968(18) . ?
C23 C24 1.4998(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.5342(17) . ?
C25 C27 1.5399(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.5352(18) . ?
C28 C30 1.5403(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4139(17) . ?
C31 C38 1.4102(17) . ?
C32 C33 1.5088(19) . ?
C32 C34 1.3973(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.387(2) . ?
C35 C36 1.5116(19) . ?
C35 C37 1.387(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.3938(18) . ?
C38 C39 1.5028(18) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.5355(19) . ?
C40 C42 1.5382(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.5342(19) . ?
C43 C45 1.5368(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.5393(16) . ?
C46 C53 1.5418(16) . ?
C46 C59 1.5410(17) . ?
C47 C48 1.3892(18) . ?
C47 C52 1.3926(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.3875(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.3940(18) . ?
C53 C58 1.3900(17) . ?
C54 H54 0.9500 . ?
C54 C55 1.3860(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.3945(19) . ?
C58 H58 0.9500 . ?
C59 C60 1.3917(19) . ?
C59 C64 1.3967(19) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.3889(19) . ?
C64 H64 0.9500 . ?
F2 C71 1.360(2) . ?
C71 C72 1.362(3) . ?
C71 C76 1.372(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.379(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.369(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.384(3) . ?
C76 H76 0.9500 . ?
F3 C77 1.354(3) . ?
C77 C78 1.354(3) . ?
C77 C82 1.364(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.348(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.383(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.373(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.366(4) . ?
C82 H82 0.9500 . ?
F1 C65 1.062(12) . ?
C65 C66 1.45(2) . ?
C65 C70 1.44(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.35(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.31(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.29(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.37(4) . ?
C70 H70 0.9500 . ?

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
Co1 Zr1 P1 45.722(7) . . ?
Co1 Zr1 P2 45.997(7) . . ?
Co1 Zr1 P3 46.006(8) . . ?
P1 Zr1 P2 76.433(9) . . ?
P3 Zr1 P1 76.716(10) . . ?
P3 Zr1 P2 77.620(9) . . ?
O1 Zr1 Co1 179.12(2) . . ?
O1 Zr1 P1 133.43(2) . . ?
O1 Zr1 P2 134.18(3) . . ?
O1 Zr1 P3 134.63(3) . . ?
O1 Zr1 N1 100.88(4) . . ?
O1 Zr1 N2 102.25(4) . . ?
O1 Zr1 N3 101.89(4) . . ?
N1 Zr1 Co1 78.25(3) . . ?
N1 Zr1 P1 33.31(3) . . ?
N1 Zr1 P2 96.22(3) . . ?
N1 Zr1 P3 107.00(3) . . ?
N1 Zr1 N2 116.04(4) . . ?
N1 Zr1 N3 116.44(4) . . ?
N2 Zr1 Co1 78.07(3) . . ?
N2 Zr1 P1 106.95(3) . . ?
N2 Zr1 P2 33.07(3) . . ?
N2 Zr1 P3 96.79(3) . . ?
N2 Zr1 N3 115.56(4) . . ?
N3 Zr1 Co1 78.66(3) . . ?
N3 Zr1 P1 97.26(3) . . ?
N3 Zr1 P2 107.81(3) . . ?
N3 Zr1 P3 33.31(3) . . ?
Cl1 Co1 Zr1 179.885(12) . . ?
Cl1 Co1 P1 110.420(13) . . ?
Cl1 Co1 P2 110.191(13) . . ?
Cl1 Co1 P3 110.415(13) . . ?
P1 Co1 Zr1 69.690(9) . . ?
P1 Co1 P2 107.938(13) . . ?
P1 Co1 P3 108.277(13) . . ?
P2 Co1 Zr1 69.784(9) . . ?
P3 Co1 Zr1 69.502(9) . . ?
P3 Co1 P2 109.540(13) . . ?
Co1 P1 Zr1 64.588(9) . . ?
N1 P1 Zr1 43.92(3) . . ?
N1 P1 Co1 107.23(3) . . ?
N1 P1 C10 109.69(5) . . ?
N1 P1 C13 108.12(5) . . ?
C10 P1 Zr1 136.32(4) . . ?
C10 P1 Co1 113.16(4) . . ?
C13 P1 Zr1 114.21(4) . . ?
C13 P1 Co1 111.63(4) . . ?
C13 P1 C10 106.90(6) . . ?
Co1 P2 Zr1 64.219(9) . . ?
N2 P2 Zr1 43.83(3) . . ?
N2 P2 Co1 106.42(4) . . ?
N2 P2 C25 108.53(5) . . ?
N2 P2 C28 109.78(5) . . ?
C25 P2 Zr1 113.25(4) . . ?
C25 P2 Co1 111.84(4) . . ?
C25 P2 C28 106.06(6) . . ?
C28 P2 Zr1 137.95(4) . . ?
C28 P2 Co1 114.13(4) . . ?
Co1 P3 Zr1 64.492(9) . . ?
N3 P3 Zr1 44.27(3) . . ?
N3 P3 Co1 107.68(4) . . ?
N3 P3 C40 110.06(6) . . ?
N3 P3 C43 108.34(6) . . ?
C40 P3 Zr1 136.41(4) . . ?
C40 P3 Co1 113.25(4) . . ?
C43 P3 Zr1 114.83(4) . . ?
C43 P3 Co1 110.96(4) . . ?
C43 P3 C40 106.47(6) . . ?
C46 O1 Zr1 178.50(7) . . ?
P1 N1 Zr1 102.78(5) . . ?
C1 N1 Zr1 129.67(7) . . ?
C1 N1 P1 126.74(8) . . ?
P2 N2 Zr1 103.09(5) . . ?
C16 N2 Zr1 127.38(7) . . ?
C16 N2 P2 128.89(8) . . ?
P3 N3 Zr1 102.42(5) . . ?
C31 N3 Zr1 128.02(8) . . ?
C31 N3 P3 128.51(8) . . ?
C2 C1 N1 121.25(11) . . ?
C2 C1 C8 118.51(11) . . ?
C8 C1 N1 120.14(11) . . ?
C1 C2 C3 123.48(11) . . ?
C4 C2 C1 119.35(12) . . ?
C4 C2 C3 117.15(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 118.6 . . ?
C5 C4 C2 122.74(13) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 120.84(14) . . ?
C4 C5 C7 117.35(12) . . ?
C7 C5 C6 121.76(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 118.9 . . ?
C5 C7 C8 122.27(13) . . ?
C8 C7 H7 118.9 . . ?
C1 C8 C9 121.74(11) . . ?
C7 C8 C1 119.60(12) . . ?
C7 C8 C9 118.65(11) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 105.7 . . ?
C11 C10 P1 112.83(9) . . ?
C11 C10 H10 105.7 . . ?
C12 C10 P1 118.32(9) . . ?
C12 C10 H10 105.7 . . ?
C12 C10 C11 107.64(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13 105.4 . . ?
C14 C13 P1 118.04(9) . . ?
C14 C13 H13 105.4 . . ?
C15 C13 P1 111.94(9) . . ?
C15 C13 H13 105.4 . . ?
C15 C13 C14 109.50(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 120.82(11) . . ?
C23 C16 N2 119.91(11) . . ?
C23 C16 C17 118.97(11) . . ?
C16 C17 C18 123.97(12) . . ?
C19 C17 C16 119.04(13) . . ?
C19 C17 C18 116.97(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19 118.7 . . ?
C20 C19 C17 122.54(13) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 120.85(16) . . ?
C19 C20 C22 117.82(13) . . ?
C22 C20 C21 121.33(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22 118.9 . . ?
C20 C22 C23 122.27(14) . . ?
C23 C22 H22 118.9 . . ?
C16 C23 C24 122.30(11) . . ?
C22 C23 C16 119.33(13) . . ?
C22 C23 C24 118.36(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25 104.9 . . ?
C26 C25 P2 112.24(9) . . ?
C26 C25 H25 104.9 . . ?
C26 C25 C27 109.50(10) . . ?
C27 C25 P2 119.09(9) . . ?
C27 C25 H25 104.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28 106.0 . . ?
C29 C28 P2 112.55(9) . . ?
C29 C28 H28 106.0 . . ?
C29 C28 C30 108.36(11) . . ?
C30 C28 P2 117.17(9) . . ?
C30 C28 H28 106.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 121.51(11) . . ?
C38 C31 N3 119.76(11) . . ?
C38 C31 C32 118.44(11) . . ?
C31 C32 C33 123.36(11) . . ?
C34 C32 C31 119.43(12) . . ?
C34 C32 C33 117.13(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34 118.8 . . ?
C35 C34 C32 122.42(13) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 122.11(14) . . ?
C37 C35 C34 117.42(12) . . ?
C37 C35 C36 120.46(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37 118.8 . . ?
C35 C37 C38 122.41(13) . . ?
C38 C37 H37 118.8 . . ?
C31 C38 C39 122.32(11) . . ?
C37 C38 C31 119.76(12) . . ?
C37 C38 C39 117.92(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P3 C40 H40 105.7 . . ?
C41 C40 P3 111.67(9) . . ?
C41 C40 H40 105.7 . . ?
C41 C40 C42 108.05(11) . . ?
C42 C40 P3 118.92(10) . . ?
C42 C40 H40 105.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P3 C43 H43 104.9 . . ?
C44 C43 P3 113.03(9) . . ?
C44 C43 H43 104.9 . . ?
C44 C43 C45 110.05(11) . . ?
C45 C43 P3 117.76(10) . . ?
C45 C43 H43 104.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 C47 109.35(9) . . ?
O1 C46 C53 108.99(9) . . ?
O1 C46 C59 109.34(9) . . ?
C47 C46 C53 108.93(9) . . ?
C47 C46 C59 109.47(10) . . ?
C59 C46 C53 110.74(10) . . ?
C48 C47 C46 120.00(11) . . ?
C48 C47 C52 118.12(12) . . ?
C52 C47 C46 121.61(11) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.20(12) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.08(14) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.46(14) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.54(14) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.58(14) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C46 117.96(11) . . ?
C58 C53 C46 123.90(11) . . ?
C58 C53 C54 117.93(12) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.29(12) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.17(13) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.25(13) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.56(13) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 120.77(13) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C46 122.98(12) . . ?
C60 C59 C64 118.02(12) . . ?
C64 C59 C46 118.90(11) . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.75(15) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.62(15) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.26(14) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.34(15) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 H64 119.5 . . ?
C63 C64 C59 120.99(14) . . ?
C63 C64 H64 119.5 . . ?
F2 C71 C72 118.39(16) . . ?
F2 C71 C76 118.51(16) . . ?
C72 C71 C76 123.10(17) . . ?
C71 C72 H72 121.1 . . ?
C71 C72 C73 117.83(19) . . ?
C73 C72 H72 121.1 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(2) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.3(2) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 118.02(17) . . ?
C71 C76 H76 121.0 . . ?
C75 C76 H76 121.0 . . ?
F3 C77 C78 118.2(2) . . ?
F3 C77 C82 118.4(2) . . ?
C78 C77 C82 123.3(2) . . ?
C77 C78 H78 121.0 . . ?
C79 C78 C77 118.0(2) . . ?
C79 C78 H78 121.0 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 120.8(2) . . ?
C80 C79 H79 119.6 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(3) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.7(2) . . ?
C82 C81 H81 120.1 . . ?
C77 C82 C81 118.3(2) . . ?
C77 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
F1 C65 C66 120.7(13) . . ?
F1 C65 C70 118.2(13) . . ?
C70 C65 C66 121.0(15) . . ?
C65 C66 H66 122.4 . . ?
C67 C66 C65 115.1(16) . . ?
C67 C66 H66 122.4 . . ?
C66 C67 H67 119.0 . . ?
C68 C67 C66 122(2) . . ?
C68 C67 H67 119.0 . . ?
C67 C68 H68 117.7 . . ?
C69 C68 C67 124.7(17) . . ?
C69 C68 H68 117.7 . . ?
C68 C69 H69 119.0 . . ?
C68 C69 C70 122.0(18) . . ?
C70 C69 H69 119.0 . . ?
C65 C70 H70 122.6 . . ?
C69 C70 C65 114.9(19) . . ?
C69 C70 H70 122.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.221 0.215 0.688 215.1 46.2 ?
2 0.221 0.785 0.312 215.1 45.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, fluorobenzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2020660'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_method           'APEX3 v2019.1-0'
_vrf_THETM01_8                   
;
RESPONSE: The best available crystals of this molecule exhibited
weak diffraction with a sharp drop off in intensity at 0.90 A, so 
the data was truncated at that resolution.
;
_vrf_PLAT420_8                   
;
RESPONSE: The steric shielding of the nearby ligands preclude this
hydroxy group from forming any hydrogen bonds. Other characterization
data confirm that the OH group is indeed what is present.
;
_chemical_name_systematic        ?
_chemical_name_common            2HZ150
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H85 Co N4 O P3 Zr'
_chemical_formula_iupac          ?
_chemical_formula_weight         1001.27

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.531(2)
_cell_length_b                   17.8638(12)
_cell_length_c                   23.9107(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.239(4)
_cell_angle_gamma                90
_cell_volume                     14819.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      2.2802
_cell_measurement_theta_max      23.0893
_cell_measurement_temperature    120.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.254
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4264

_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      120.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            99342
_diffrn_reflns_av_R_equivalents  0.1666
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_full        23.56
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             10950
_reflns_number_gt                5817
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2879
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         10950
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1260P)²+112.0892P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Co Co 0.3494 0.9721 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr1 0.38838(2) 0.38170(6) 0.75684(3) 0.0594(4) Uani d . . . 1 . .
Co Co1 0.31499(4) 0.33476(9) 0.71065(5) 0.0668(5) Uani d . . . 1 . .
P P1 0.34839(7) 0.24603(18) 0.77227(10) 0.0701(8) Uani d . . . 1 . .
P P2 0.33826(7) 0.36143(18) 0.63638(9) 0.0670(8) Uani d . . . 1 . .
P P3 0.31572(7) 0.43916(17) 0.76348(9) 0.0630(8) Uani d . . . 1 . .
O O1 0.44102(17) 0.4159(5) 0.7863(3) 0.072(2) Uani d . . . 1 . .
H H1 0.462(3) 0.434(7) 0.788(5) 0.108 Uiso d U . . 1 . .
N N1 0.3959(2) 0.2684(5) 0.7897(3) 0.065(2) Uani d . . . 1 . .
N N2 0.38157(19) 0.4023(5) 0.6662(3) 0.064(2) Uani d . . . 1 . .
N N3 0.36188(19) 0.4600(5) 0.8008(3) 0.064(2) Uani d . . . 1 . .
N N4 0.2308(2) 0.3017(5) 0.6633(3) 0.073(2) Uani d . . . 1 . .
C C1 0.3380(3) 0.2363(7) 0.8440(4) 0.070(3) Uani d . . . 1 . .
H H1A 0.343584 0.286607 0.863057 0.084 Uiso calc U . R 1 . .
C C2 0.2936(3) 0.2228(7) 0.8333(5) 0.089(4) Uani d . . . 1 . .
H H2A 0.278622 0.247943 0.796909 0.133 Uiso calc U . R 1 . .
H H2B 0.28645 0.243147 0.866513 0.133 Uiso calc U . R 1 . .
H H2C 0.288178 0.168978 0.829885 0.133 Uiso calc U . R 1 . .
C C3 0.3627(3) 0.1804(7) 0.8903(4) 0.092(4) Uani d . . . 1 . .
H H3A 0.350673 0.130779 0.883477 0.139 Uiso calc U . R 1 . .
H H3B 0.364291 0.197654 0.9299 0.139 Uiso calc U . R 1 . .
H H3C 0.388648 0.177549 0.886732 0.139 Uiso calc U . R 1 . .
C C4 0.3403(3) 0.1510(6) 0.7365(5) 0.077(3) Uani d . . . 1 . .
H H4 0.352092 0.153052 0.704059 0.093 Uiso calc U . R 1 . .
C C5 0.2973(3) 0.1330(7) 0.7068(5) 0.091(4) Uani d . . . 1 . .
H H5A 0.285768 0.116898 0.736653 0.136 Uiso calc U . R 1 . .
H H5B 0.294857 0.092882 0.677883 0.136 Uiso calc U . R 1 . .
H H5C 0.284006 0.17787 0.686841 0.136 Uiso calc U . R 1 . .
C C6 0.3600(3) 0.0850(6) 0.7762(5) 0.088(3) Uani d . . . 1 . .
H H6A 0.385328 0.100879 0.801977 0.132 Uiso calc U . R 1 . .
H H6B 0.363132 0.043179 0.751564 0.132 Uiso calc U . R 1 . .
H H6C 0.344024 0.069072 0.80019 0.132 Uiso calc U . R 1 . .
C C7 0.4306(3) 0.2270(7) 0.8203(4) 0.072(3) Uani d . . . 1 . .
C C8 0.4468(3) 0.1745(7) 0.7946(4) 0.080(3) Uani d . . . 1 . .
C C9 0.4814(3) 0.1387(6) 0.8273(4) 0.074(3) Uani d . . . 1 . .
H H9 0.491597 0.100092 0.809269 0.089 Uiso calc U . R 1 . .
C C10 0.5009(3) 0.1588(7) 0.8854(5) 0.073(3) Uani d . . . 1 . .
C C11 0.4849(3) 0.2143(7) 0.9083(4) 0.076(3) Uani d . . . 1 . .
H H11 0.498172 0.229287 0.947523 0.091 Uiso calc U . R 1 . .
C C12 0.4512(3) 0.2511(6) 0.8796(4) 0.068(3) Uani d . . . 1 . .
C C13 0.4367(3) 0.3159(7) 0.9082(4) 0.082(4) Uani d . . . 1 . .
H H13A 0.433236 0.360255 0.882971 0.123 Uiso calc U . R 1 . .
H H13B 0.45545 0.32685 0.946675 0.123 Uiso calc U . R 1 . .
H H13C 0.411937 0.30228 0.913385 0.123 Uiso calc U . R 1 . .
C C14 0.5377(3) 0.1203(8) 0.9184(5) 0.106(4) Uani d . . . 1 . .
H H14A 0.531948 0.07383 0.935656 0.159 Uiso calc U . R 1 . .
H H14B 0.553109 0.153254 0.949735 0.159 Uiso calc U . R 1 . .
H H14C 0.552282 0.108748 0.891266 0.159 Uiso calc U . R 1 . .
C C15 0.4305(3) 0.1509(7) 0.7313(4) 0.079(3) Uani d . . . 1 . .
H H15A 0.420289 0.09996 0.729416 0.119 Uiso calc U . R 1 . .
H H15B 0.45087 0.152257 0.712672 0.119 Uiso calc U . R 1 . .
H H15C 0.40975 0.185229 0.710688 0.119 Uiso calc U . R 1 . .
C C16 0.3462(3) 0.2720(7) 0.6013(4) 0.075(3) Uani d . . . 1 . .
H H16 0.362642 0.241124 0.634685 0.09 Uiso calc U . R 1 . .
C C17 0.3095(3) 0.2257(7) 0.5758(4) 0.088(4) Uani d . . . 1 . .
H H17A 0.295874 0.221663 0.604981 0.132 Uiso calc U . R 1 . .
H H17B 0.316363 0.175543 0.565704 0.132 Uiso calc U . R 1 . .
H H17C 0.292865 0.250249 0.540262 0.132 Uiso calc U . R 1 . .
C C18 0.3693(3) 0.2753(7) 0.5565(4) 0.079(3) Uani d . . . 1 . .
H H18A 0.351896 0.288666 0.51746 0.119 Uiso calc U . R 1 . .
H H18B 0.380902 0.226284 0.55448 0.119 Uiso calc U . R 1 . .
H H18C 0.389713 0.313079 0.569243 0.119 Uiso calc U . R 1 . .
C C19 0.3076(2) 0.4207(7) 0.5747(3) 0.069(3) Uani d . . . 1 . .
H H19 0.306323 0.470878 0.592564 0.083 Uiso calc U . R 1 . .
C C20 0.2662(3) 0.3938(7) 0.5510(4) 0.091(4) Uani d . . . 1 . .
H H20A 0.264417 0.353596 0.522335 0.136 Uiso calc U . R 1 . .
H H20B 0.249563 0.435468 0.531774 0.136 Uiso calc U . R 1 . .
H H20C 0.257852 0.374833 0.583516 0.136 Uiso calc U . R 1 . .
C C21 0.3240(3) 0.4354(7) 0.5233(4) 0.077(3) Uani d . . . 1 . .
H H21A 0.351828 0.443959 0.538992 0.115 Uiso calc U . R 1 . .
H H21B 0.311495 0.479741 0.501278 0.115 Uiso calc U . R 1 . .
H H21C 0.318931 0.391957 0.496965 0.115 Uiso calc U . R 1 . .
C C22 0.4108(2) 0.4324(7) 0.6414(4) 0.059(3) Uani d . . . 1 . .
C C23 0.4069(3) 0.5039(7) 0.6183(4) 0.066(3) Uani d . . . 1 . .
C C24 0.4376(3) 0.5287(7) 0.5969(4) 0.081(4) Uani d . . . 1 . .
H H24 0.436299 0.577901 0.581239 0.097 Uiso calc U . R 1 . .
C C25 0.4689(3) 0.4847(9) 0.5980(4) 0.084(4) Uani d . . . 1 . .
C C26 0.4713(3) 0.4155(8) 0.6223(4) 0.076(3) Uani d . . . 1 . .
H H26 0.492955 0.384935 0.6243 0.091 Uiso calc U . R 1 . .
C C27 0.4421(3) 0.3871(7) 0.6449(3) 0.065(3) Uani d . . . 1 . .
C C28 0.4497(3) 0.3135(7) 0.6735(4) 0.084(4) Uani d . . . 1 . .
H H28A 0.453289 0.318991 0.715649 0.126 Uiso calc U . R 1 . .
H H28B 0.473109 0.292192 0.668104 0.126 Uiso calc U . R 1 . .
H H28C 0.427862 0.280101 0.655804 0.126 Uiso calc U . R 1 . .
C C29 0.5002(3) 0.5186(9) 0.5752(5) 0.116(5) Uani d . . . 1 . .
H H29A 0.521206 0.537944 0.608511 0.174 Uiso calc U . R 1 . .
H H29B 0.489086 0.559582 0.54792 0.174 Uiso calc U . R 1 . .
H H29C 0.510137 0.479987 0.554775 0.174 Uiso calc U . R 1 . .
C C30 0.3767(3) 0.5567(7) 0.6174(4) 0.083(4) Uani d . . . 1 . .
H H30A 0.36299 0.570865 0.576562 0.124 Uiso calc U . R 1 . .
H H30B 0.388044 0.601391 0.639902 0.124 Uiso calc U . R 1 . .
H H30C 0.358568 0.533585 0.634968 0.124 Uiso calc U . R 1 . .
C C31 0.2966(3) 0.5225(6) 0.7154(4) 0.070(3) Uani d . . . 1 . .
H H31 0.312897 0.525261 0.68868 0.084 Uiso calc U . R 1 . .
C C32 0.2549(3) 0.5089(7) 0.6731(4) 0.084(3) Uani d . . . 1 . .
H H32A 0.253231 0.45885 0.65574 0.127 Uiso calc U . R 1 . .
H H32B 0.248674 0.546575 0.641714 0.127 Uiso calc U . R 1 . .
H H32C 0.23651 0.51283 0.695332 0.127 Uiso calc U . R 1 . .
C C33 0.2994(3) 0.6008(6) 0.7424(4) 0.079(3) Uani d . . . 1 . .
H H33A 0.276238 0.611019 0.753375 0.118 Uiso calc U . R 1 . .
H H33B 0.301711 0.638094 0.713554 0.118 Uiso calc U . R 1 . .
H H33C 0.322178 0.603555 0.777486 0.118 Uiso calc U . R 1 . .
C C34 0.2885(2) 0.4346(6) 0.8185(4) 0.066(3) Uani d . . . 1 . .
H H34 0.302705 0.396906 0.848287 0.079 Uiso calc U . R 1 . .
C C35 0.2479(3) 0.4034(8) 0.7932(4) 0.088(4) Uani d . . . 1 . .
H H35A 0.248888 0.355666 0.773497 0.133 Uiso calc U . R 1 . .
H H35B 0.231913 0.43896 0.764809 0.133 Uiso calc U . R 1 . .
H H35C 0.236886 0.395318 0.82519 0.133 Uiso calc U . R 1 . .
C C36 0.2886(3) 0.5064(7) 0.8539(4) 0.086(4) Uani d . . . 1 . .
H H36A 0.314355 0.528934 0.865325 0.129 Uiso calc U . R 1 . .
H H36B 0.281708 0.494201 0.889237 0.129 Uiso calc U . R 1 . .
H H36C 0.269814 0.541882 0.82958 0.129 Uiso calc U . R 1 . .
C C37 0.3809(2) 0.5170(6) 0.8414(3) 0.056(3) Uani d . . . 1 . .
C C38 0.3964(2) 0.5798(6) 0.8238(4) 0.061(3) Uani d . . . 1 . .
C C39 0.4141(2) 0.6357(6) 0.8628(4) 0.067(3) Uani d . . . 1 . .
H H39 0.423642 0.678833 0.848811 0.08 Uiso calc U . R 1 . .
C C40 0.4182(3) 0.6295(7) 0.9235(4) 0.070(3) Uani d . . . 1 . .
C C41 0.4039(2) 0.5659(7) 0.9408(4) 0.064(3) Uani d . . . 1 . .
H H41 0.406566 0.56102 0.98139 0.077 Uiso calc U . R 1 . .
C C42 0.3861(3) 0.5085(6) 0.9042(4) 0.060(3) Uani d . . . 1 . .
C C43 0.3725(3) 0.4408(6) 0.9292(4) 0.072(3) Uani d . . . 1 . .
H H43A 0.35057 0.454616 0.94248 0.107 Uiso calc U . R 1 . .
H H43B 0.393464 0.421682 0.962673 0.107 Uiso calc U . R 1 . .
H H43C 0.364482 0.401998 0.898867 0.107 Uiso calc U . R 1 . .
C C44 0.4382(3) 0.6907(7) 0.9655(4) 0.095(4) Uani d . . . 1 . .
H H44A 0.419453 0.729198 0.966975 0.142 Uiso calc U . R 1 . .
H H44B 0.458396 0.713087 0.951812 0.142 Uiso calc U . R 1 . .
H H44C 0.449839 0.669483 1.004853 0.142 Uiso calc U . R 1 . .
C C45 0.3953(3) 0.5876(6) 0.7589(4) 0.073(3) Uani d . . . 1 . .
H H45A 0.407371 0.543724 0.747467 0.109 Uiso calc U . R 1 . .
H H45B 0.409229 0.632875 0.754354 0.109 Uiso calc U . R 1 . .
H H45C 0.368402 0.591225 0.733593 0.109 Uiso calc U . R 1 . .
C C46 0.2634(3) 0.3161(6) 0.6825(4) 0.068(3) Uani d . . . 1 . .
C C47 0.1893(3) 0.2859(8) 0.6368(4) 0.080(3) Uani d . . . 1 . .
C C48 0.1861(3) 0.2095(7) 0.6117(4) 0.090(4) Uani d . . . 1 . .
H H48A 0.198291 0.208236 0.580527 0.135 Uiso calc U . R 1 . .
H H48B 0.158838 0.195962 0.595097 0.135 Uiso calc U . R 1 . .
H H48C 0.199039 0.173897 0.642692 0.135 Uiso calc U . R 1 . .
C C49 0.1701(3) 0.2930(8) 0.6846(5) 0.106(4) Uani d . . . 1 . .
H H49A 0.179504 0.253294 0.713882 0.158 Uiso calc U . R 1 . .
H H49B 0.142071 0.288388 0.666971 0.158 Uiso calc U . R 1 . .
H H49C 0.176236 0.341931 0.703841 0.158 Uiso calc U . R 1 . .
C C50 0.1730(3) 0.3459(8) 0.5880(5) 0.107(4) Uani d . . . 1 . .
H H50A 0.176793 0.395852 0.605808 0.161 Uiso calc U . R 1 . .
H H50B 0.145405 0.337024 0.56904 0.161 Uiso calc U . R 1 . .
H H50C 0.186517 0.342414 0.558625 0.161 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O1 . 1.929(6) ?
Zr1 N2 . 2.135(7) ?
Zr1 N3 . 2.152(8) ?
Zr1 N1 . 2.156(9) ?
Zr1 Co1 . 2.6937(15) ?
Zr1 P3 . 2.896(3) ?
Zr1 P2 . 2.912(2) ?
Zr1 P1 . 2.912(3) ?
Co1 C46 . 1.823(11) ?
Co1 P1 . 2.246(3) ?
Co1 P2 . 2.247(3) ?
Co1 P3 . 2.248(3) ?
P1 N1 . 1.700(8) ?
P1 C1 . 1.876(9) ?
P1 C4 . 1.882(11) ?
P2 N2 . 1.685(7) ?
P2 C16 . 1.869(11) ?
P2 C19 . 1.874(9) ?
P3 N3 . 1.684(7) ?
P3 C31 . 1.877(10) ?
P3 C34 . 1.881(9) ?
O1 H1 . 0.81(11) ?
N1 C7 . 1.453(13) ?
N2 C22 . 1.474(12) ?
N3 C37 . 1.427(12) ?
N4 C46 . 1.163(11) ?
N4 C47 . 1.476(12) ?
C1 C3 . 1.552(14) ?
C1 C2 . 1.580(13) ?
C1 H1A . 1.0 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 C5 . 1.540(14) ?
C4 C6 . 1.542(15) ?
C4 H4 . 1.0 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C8 . 1.357(15) ?
C7 C12 . 1.446(13) ?
C8 C9 . 1.412(14) ?
C8 C15 . 1.501(14) ?
C9 C10 . 1.395(14) ?
C9 H9 . 0.95 ?
C10 C11 . 1.349(14) ?
C10 C14 . 1.497(14) ?
C11 C12 . 1.376(13) ?
C11 H11 . 0.95 ?
C12 C13 . 1.523(14) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C17 . 1.530(13) ?
C16 C18 . 1.559(12) ?
C16 H16 . 1.0 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.520(12) ?
C19 C21 . 1.549(12) ?
C19 H19 . 1.0 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C27 . 1.381(13) ?
C22 C23 . 1.382(14) ?
C23 C24 . 1.442(13) ?
C23 C30 . 1.446(14) ?
C24 C25 . 1.380(16) ?
C24 H24 . 0.95 ?
C25 C26 . 1.358(16) ?
C25 C29 . 1.535(15) ?
C26 C27 . 1.432(13) ?
C26 H26 . 0.95 ?
C27 C28 . 1.468(15) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C33 . 1.531(14) ?
C31 C32 . 1.563(13) ?
C31 H31 . 1.0 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.521(12) ?
C34 C36 . 1.536(14) ?
C34 H34 . 1.0 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.382(13) ?
C37 C42 . 1.461(11) ?
C38 C39 . 1.382(13) ?
C38 C45 . 1.545(12) ?
C39 C40 . 1.415(12) ?
C39 H39 . 0.95 ?
C40 C41 . 1.366(14) ?
C40 C44 . 1.510(15) ?
C41 C42 . 1.372(13) ?
C41 H41 . 0.95 ?
C42 C43 . 1.502(13) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C47 C48 . 1.480(15) ?
C47 C49 . 1.524(13) ?
C47 C50 . 1.557(16) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zr1 N2 . . 95.9(3) ?
O1 Zr1 N3 . . 99.5(3) ?
N2 Zr1 N3 . . 117.2(3) ?
O1 Zr1 N1 . . 99.6(3) ?
N2 Zr1 N1 . . 119.5(3) ?
N3 Zr1 N1 . . 117.2(3) ?
O1 Zr1 Co1 . . 177.38(19) ?
N2 Zr1 Co1 . . 81.53(19) ?
N3 Zr1 Co1 . . 82.0(2) ?
N1 Zr1 Co1 . . 81.60(19) ?
O1 Zr1 P3 . . 133.9(2) ?
N2 Zr1 P3 . . 100.2(2) ?
N3 Zr1 P3 . . 35.23(19) ?
N1 Zr1 P3 . . 109.1(2) ?
Co1 Zr1 P3 . . 47.26(6) ?
O1 Zr1 P2 . . 130.32(19) ?
N2 Zr1 P2 . . 34.9(2) ?
N3 Zr1 P2 . . 108.92(18) ?
N1 Zr1 P2 . . 102.26(19) ?
Co1 Zr1 P2 . . 47.06(6) ?
P3 Zr1 P2 . . 78.18(7) ?
O1 Zr1 P1 . . 134.4(2) ?
N2 Zr1 P1 . . 111.6(2) ?
N3 Zr1 P1 . . 99.1(2) ?
N1 Zr1 P1 . . 35.4(2) ?
Co1 Zr1 P1 . . 47.05(6) ?
P3 Zr1 P1 . . 77.49(9) ?
P2 Zr1 P1 . . 80.61(8) ?
C46 Co1 P1 . . 113.6(3) ?
C46 Co1 P2 . . 110.5(3) ?
P1 Co1 P2 . . 113.94(11) ?
C46 Co1 P3 . . 100.9(3) ?
P1 Co1 P3 . . 107.96(10) ?
P2 Co1 P3 . . 109.11(12) ?
C46 Co1 Zr1 . . 171.8(4) ?
P1 Co1 Zr1 . . 71.59(8) ?
P2 Co1 Zr1 . . 71.57(7) ?
P3 Co1 Zr1 . . 71.11(7) ?
N1 P1 C1 . . 106.3(4) ?
N1 P1 C4 . . 109.1(4) ?
C1 P1 C4 . . 106.4(5) ?
N1 P1 Co1 . . 107.3(3) ?
C1 P1 Co1 . . 116.2(4) ?
C4 P1 Co1 . . 111.3(4) ?
N1 P1 Zr1 . . 47.3(3) ?
C1 P1 Zr1 . . 116.5(4) ?
C4 P1 Zr1 . . 135.0(4) ?
Co1 P1 Zr1 . . 61.36(8) ?
N2 P2 C16 . . 107.6(4) ?
N2 P2 C19 . . 109.8(4) ?
C16 P2 C19 . . 105.6(5) ?
N2 P2 Co1 . . 107.2(2) ?
C16 P2 Co1 . . 108.9(3) ?
C19 P2 Co1 . . 117.4(3) ?
N2 P2 Zr1 . . 46.5(2) ?
C16 P2 Zr1 . . 114.3(3) ?
C19 P2 Zr1 . . 138.0(4) ?
Co1 P2 Zr1 . . 61.36(6) ?
N3 P3 C31 . . 105.5(5) ?
N3 P3 C34 . . 107.4(4) ?
C31 P3 C34 . . 106.6(5) ?
N3 P3 Co1 . . 108.3(3) ?
C31 P3 Co1 . . 112.1(3) ?
C34 P3 Co1 . . 116.2(4) ?
N3 P3 Zr1 . . 47.5(3) ?
C31 P3 Zr1 . . 114.7(3) ?
C34 P3 Zr1 . . 135.8(3) ?
Co1 P3 Zr1 . . 61.64(7) ?
Zr1 O1 H1 . . 162.(9) ?
C7 N1 P1 . . 131.8(7) ?
C7 N1 Zr1 . . 130.7(6) ?
P1 N1 Zr1 . . 97.4(4) ?
C22 N2 P2 . . 133.6(5) ?
C22 N2 Zr1 . . 127.0(5) ?
P2 N2 Zr1 . . 98.6(3) ?
C37 N3 P3 . . 135.3(6) ?
C37 N3 Zr1 . . 126.7(5) ?
P3 N3 Zr1 . . 97.3(4) ?
C46 N4 C47 . . 177.4(11) ?
C3 C1 C2 . . 110.8(8) ?
C3 C1 P1 . . 118.3(7) ?
C2 C1 P1 . . 111.0(6) ?
C3 C1 H1A . . 105.2 ?
C2 C1 H1A . . 105.2 ?
P1 C1 H1A . . 105.2 ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C5 C4 C6 . . 109.7(10) ?
C5 C4 P1 . . 113.0(8) ?
C6 C4 P1 . . 115.7(7) ?
C5 C4 H4 . . 105.9 ?
C6 C4 H4 . . 105.9 ?
P1 C4 H4 . . 105.9 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C12 . . 118.8(10) ?
C8 C7 N1 . . 124.0(9) ?
C12 C7 N1 . . 116.6(10) ?
C7 C8 C9 . . 120.2(10) ?
C7 C8 C15 . . 124.0(10) ?
C9 C8 C15 . . 115.8(11) ?
C10 C9 C8 . . 121.7(11) ?
C10 C9 H9 . . 119.2 ?
C8 C9 H9 . . 119.2 ?
C11 C10 C9 . . 116.2(10) ?
C11 C10 C14 . . 123.7(10) ?
C9 C10 C14 . . 120.1(11) ?
C10 C11 C12 . . 125.6(10) ?
C10 C11 H11 . . 117.2 ?
C12 C11 H11 . . 117.2 ?
C11 C12 C7 . . 117.2(10) ?
C11 C12 C13 . . 121.6(9) ?
C7 C12 C13 . . 121.2(9) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C10 C14 H14A . . 109.5 ?
C10 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C10 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C8 C15 H15A . . 109.5 ?
C8 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C8 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C18 . . 109.9(7) ?
C17 C16 P2 . . 113.6(7) ?
C18 C16 P2 . . 118.0(8) ?
C17 C16 H16 . . 104.6 ?
C18 C16 H16 . . 104.6 ?
P2 C16 H16 . . 104.6 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C21 . . 110.1(7) ?
C20 C19 P2 . . 113.3(8) ?
C21 C19 P2 . . 115.9(7) ?
C20 C19 H19 . . 105.5 ?
C21 C19 H19 . . 105.5 ?
P2 C19 H19 . . 105.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C27 C22 C23 . . 123.1(10) ?
C27 C22 N2 . . 116.8(10) ?
C23 C22 N2 . . 120.1(9) ?
C22 C23 C24 . . 115.6(11) ?
C22 C23 C30 . . 126.3(10) ?
C24 C23 C30 . . 118.0(11) ?
C25 C24 C23 . . 123.4(12) ?
C25 C24 H24 . . 118.3 ?
C23 C24 H24 . . 118.3 ?
C26 C25 C24 . . 118.0(11) ?
C26 C25 C29 . . 123.8(12) ?
C24 C25 C29 . . 118.1(13) ?
C25 C26 C27 . . 121.9(11) ?
C25 C26 H26 . . 119.1 ?
C27 C26 H26 . . 119.1 ?
C22 C27 C26 . . 118.1(11) ?
C22 C27 C28 . . 125.9(9) ?
C26 C27 C28 . . 115.9(10) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C25 C29 H29A . . 109.5 ?
C25 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C25 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C23 C30 H30A . . 109.5 ?
C23 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C23 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C33 C31 C32 . . 109.7(9) ?
C33 C31 P3 . . 120.2(6) ?
C32 C31 P3 . . 111.9(8) ?
C33 C31 H31 . . 104.4 ?
C32 C31 H31 . . 104.4 ?
P3 C31 H31 . . 104.4 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C36 . . 111.0(8) ?
C35 C34 P3 . . 113.7(6) ?
C36 C34 P3 . . 116.0(7) ?
C35 C34 H34 . . 105.0 ?
C36 C34 H34 . . 105.0 ?
P3 C34 H34 . . 105.0 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 N3 . . 122.1(8) ?
C38 C37 C42 . . 117.6(9) ?
N3 C37 C42 . . 120.3(9) ?
C39 C38 C37 . . 122.0(9) ?
C39 C38 C45 . . 118.3(10) ?
C37 C38 C45 . . 119.6(9) ?
C38 C39 C40 . . 120.9(11) ?
C38 C39 H39 . . 119.5 ?
C40 C39 H39 . . 119.5 ?
C41 C40 C39 . . 116.5(10) ?
C41 C40 C44 . . 123.5(9) ?
C39 C40 C44 . . 119.9(11) ?
C40 C41 C42 . . 125.3(9) ?
C40 C41 H41 . . 117.3 ?
C42 C41 H41 . . 117.3 ?
C41 C42 C37 . . 117.5(10) ?
C41 C42 C43 . . 119.8(8) ?
C37 C42 C43 . . 122.7(9) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C40 C44 H44A . . 109.5 ?
C40 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C40 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C38 C45 H45A . . 109.5 ?
C38 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C38 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
N4 C46 Co1 . . 177.2(10) ?
N4 C47 C48 . . 106.9(10) ?
N4 C47 C49 . . 108.4(8) ?
C48 C47 C49 . . 112.6(10) ?
N4 C47 C50 . . 106.9(9) ?
C48 C47 C50 . . 111.5(9) ?
C49 C47 C50 . . 110.3(11) ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 H50A . . 109.5 ?
C47 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C47 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 P1 N1 C7 . . . . 65.1(9) ?
C4 P1 N1 C7 . . . . -49.3(9) ?
Co1 P1 N1 C7 . . . . -170.0(8) ?
Zr1 P1 N1 C7 . . . . 176.3(10) ?
C1 P1 N1 Zr1 . . . . -111.2(4) ?
C4 P1 N1 Zr1 . . . . 134.4(4) ?
Co1 P1 N1 Zr1 . . . . 13.7(3) ?
C16 P2 N2 C22 . . . . 63.2(11) ?
C19 P2 N2 C22 . . . . -51.3(11) ?
Co1 P2 N2 C22 . . . . -179.9(9) ?
Zr1 P2 N2 C22 . . . . 170.3(12) ?
C16 P2 N2 Zr1 . . . . -107.1(4) ?
C19 P2 N2 Zr1 . . . . 138.4(4) ?
Co1 P2 N2 Zr1 . . . . 9.9(4) ?
C31 P3 N3 C37 . . . . 60.7(10) ?
C34 P3 N3 C37 . . . . -52.8(10) ?
Co1 P3 N3 C37 . . . . -179.0(8) ?
Zr1 P3 N3 C37 . . . . 170.3(11) ?
C31 P3 N3 Zr1 . . . . -109.5(4) ?
C34 P3 N3 Zr1 . . . . 137.0(4) ?
Co1 P3 N3 Zr1 . . . . 10.7(3) ?
N1 P1 C1 C3 . . . . -55.7(9) ?
C4 P1 C1 C3 . . . . 60.5(9) ?
Co1 P1 C1 C3 . . . . -175.0(7) ?
Zr1 P1 C1 C3 . . . . -105.6(8) ?
N1 P1 C1 C2 . . . . 174.7(8) ?
C4 P1 C1 C2 . . . . -69.1(9) ?
Co1 P1 C1 C2 . . . . 55.4(9) ?
Zr1 P1 C1 C2 . . . . 124.8(7) ?
N1 P1 C4 C5 . . . . -167.2(7) ?
C1 P1 C4 C5 . . . . 78.5(9) ?
Co1 P1 C4 C5 . . . . -49.0(9) ?
Zr1 P1 C4 C5 . . . . -119.2(7) ?
N1 P1 C4 C6 . . . . 65.3(9) ?
C1 P1 C4 C6 . . . . -49.1(9) ?
Co1 P1 C4 C6 . . . . -176.5(7) ?
Zr1 P1 C4 C6 . . . . 113.2(8) ?
P1 N1 C7 C8 . . . . 81.7(12) ?
Zr1 N1 C7 C8 . . . . -103.1(11) ?
P1 N1 C7 C12 . . . . -106.6(10) ?
Zr1 N1 C7 C12 . . . . 68.6(11) ?
C12 C7 C8 C9 . . . . 6.3(16) ?
N1 C7 C8 C9 . . . . 177.9(9) ?
C12 C7 C8 C15 . . . . -173.1(10) ?
N1 C7 C8 C15 . . . . -1.5(17) ?
C7 C8 C9 C10 . . . . -3.5(16) ?
C15 C8 C9 C10 . . . . 175.9(10) ?
C8 C9 C10 C11 . . . . -0.4(16) ?
C8 C9 C10 C14 . . . . -179.1(10) ?
C9 C10 C11 C12 . . . . 1.3(17) ?
C14 C10 C11 C12 . . . . 180.0(11) ?
C10 C11 C12 C7 . . . . 1.5(16) ?
C10 C11 C12 C13 . . . . -176.8(10) ?
C8 C7 C12 C11 . . . . -5.3(15) ?
N1 C7 C12 C11 . . . . -177.5(9) ?
C8 C7 C12 C13 . . . . 173.0(10) ?
N1 C7 C12 C13 . . . . 0.8(14) ?
N2 P2 C16 C17 . . . . 176.1(7) ?
C19 P2 C16 C17 . . . . -66.7(8) ?
Co1 P2 C16 C17 . . . . 60.3(8) ?
Zr1 P2 C16 C17 . . . . 126.6(7) ?
N2 P2 C16 C18 . . . . -53.0(8) ?
C19 P2 C16 C18 . . . . 64.2(8) ?
Co1 P2 C16 C18 . . . . -168.9(6) ?
Zr1 P2 C16 C18 . . . . -102.5(7) ?
N2 P2 C19 C20 . . . . -171.9(7) ?
C16 P2 C19 C20 . . . . 72.4(8) ?
Co1 P2 C19 C20 . . . . -49.2(9) ?
Zr1 P2 C19 C20 . . . . -125.9(7) ?
N2 P2 C19 C21 . . . . 59.5(9) ?
C16 P2 C19 C21 . . . . -56.2(9) ?
Co1 P2 C19 C21 . . . . -177.8(6) ?
Zr1 P2 C19 C21 . . . . 105.5(8) ?
P2 N2 C22 C27 . . . . -99.8(10) ?
Zr1 N2 C22 C27 . . . . 68.1(10) ?
P2 N2 C22 C23 . . . . 82.7(12) ?
Zr1 N2 C22 C23 . . . . -109.3(8) ?
C27 C22 C23 C24 . . . . 0.8(12) ?
N2 C22 C23 C24 . . . . 178.1(7) ?
C27 C22 C23 C30 . . . . -174.8(8) ?
N2 C22 C23 C30 . . . . 2.6(13) ?
C22 C23 C24 C25 . . . . 1.0(13) ?
C30 C23 C24 C25 . . . . 177.0(8) ?
C23 C24 C25 C26 . . . . -2.2(14) ?
C23 C24 C25 C29 . . . . -178.5(8) ?
C24 C25 C26 C27 . . . . 1.6(14) ?
C29 C25 C26 C27 . . . . 177.6(9) ?
C23 C22 C27 C26 . . . . -1.4(12) ?
N2 C22 C27 C26 . . . . -178.8(7) ?
C23 C22 C27 C28 . . . . 174.3(9) ?
N2 C22 C27 C28 . . . . -3.1(12) ?
C25 C26 C27 C22 . . . . 0.1(13) ?
C25 C26 C27 C28 . . . . -176.0(9) ?
N3 P3 C31 C33 . . . . -54.5(9) ?
C34 P3 C31 C33 . . . . 59.6(9) ?
Co1 P3 C31 C33 . . . . -172.2(7) ?
Zr1 P3 C31 C33 . . . . -104.4(8) ?
N3 P3 C31 C32 . . . . 174.6(7) ?
C34 P3 C31 C32 . . . . -71.4(7) ?
Co1 P3 C31 C32 . . . . 56.8(7) ?
Zr1 P3 C31 C32 . . . . 124.7(6) ?
N3 P3 C34 C35 . . . . -170.1(8) ?
C31 P3 C34 C35 . . . . 77.1(9) ?
Co1 P3 C34 C35 . . . . -48.7(9) ?
Zr1 P3 C34 C35 . . . . -124.0(7) ?
N3 P3 C34 C36 . . . . 59.4(8) ?
C31 P3 C34 C36 . . . . -53.4(8) ?
Co1 P3 C34 C36 . . . . -179.2(6) ?
Zr1 P3 C34 C36 . . . . 105.5(8) ?
P3 N3 C37 C38 . . . . -97.7(10) ?
Zr1 N3 C37 C38 . . . . 70.2(11) ?
P3 N3 C37 C42 . . . . 85.4(11) ?
Zr1 N3 C37 C42 . . . . -106.7(8) ?
N3 C37 C38 C39 . . . . 178.6(8) ?
C42 C37 C38 C39 . . . . -4.4(13) ?
N3 C37 C38 C45 . . . . -3.0(13) ?
C42 C37 C38 C45 . . . . 174.0(8) ?
C37 C38 C39 C40 . . . . 2.2(14) ?
C45 C38 C39 C40 . . . . -176.2(8) ?
C38 C39 C40 C41 . . . . 0.2(13) ?
C38 C39 C40 C44 . . . . 178.9(9) ?
C39 C40 C41 C42 . . . . -0.2(14) ?
C44 C40 C41 C42 . . . . -178.8(9) ?
C40 C41 C42 C37 . . . . -2.0(14) ?
C40 C41 C42 C43 . . . . 178.8(9) ?
C38 C37 C42 C41 . . . . 4.2(12) ?
N3 C37 C42 C41 . . . . -178.7(8) ?
C38 C37 C42 C43 . . . . -176.6(8) ?
N3 C37 C42 C43 . . . . 0.4(13) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_[7][PF6]
_database_code_depnum_ccdc_archive 'CCDC 2020656'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H84 Co F N4 P3 Zr, F6 P1, 2(C6 H5 F)'
_chemical_formula_sum            'C62 H94 Co F9 N4 P4 Zr'
_chemical_formula_weight         1340.44
_chemical_melting_point          ?

_vrf_PLAT910_[7][PF6]            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).

RESPONSE: The missing data at low theta values is due to
			the large shadow of the beamstop.
;
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   15.3643(8)
_cell_length_b                   19.0177(10)
_cell_length_c                   22.7503(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.377(2)
_cell_angle_gamma                90
_cell_volume                     6618.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.720
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0517 before and 0.0452 after correction. The Ratio of minimum to maximum transmission is 0.9144. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.223
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            327838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  MoSource_OSU
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine--focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15041
_reflns_number_total             16438
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         16438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+4.3011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F00W)=Sof(F01H)=Sof(F00H)=Sof(F00P)=Sof(P0)=Sof(F00K)=Sof(F01W)=1-FVAR(1)
 Sof(P006)=Sof(F00G)=Sof(F00J)=Sof(F00O)=Sof(F00V)=Sof(F01G)=Sof(F01V)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00K(H00K), C00Q(H00Q), C00T(H00T), C00W(H00W)
3.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C010(H010), C011(H011), C015(H015), C01A(H01S), C01B(H01T),
 C01Q(H0BA), C01S(H1BA), C01T(H2BA), C01W(H3BA), C020(H020), C021(H021),
 C022(H022), C025(H025), C026(H026), C028(H028)
3.c Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C012(H01A,H01B,H01C), C013(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C017(H01J,H01K,H01L), C018(H01M,H01N,H01O), C019(H01P,H01Q,H01R),
 C01D(H01U,H01V,H01W), C01E(H01X,H01Y,H), C01F(H01Z,HA,HB), C01H(H01,HC,HD),
 C01I(H0AA,HE,HF), C01J(H1AA,HG,HH), C01K(H2AA,HI,HJ), C01L(H3AA,HK,HL),
 C01M(H4AA,HM,HN), C01N(H5AA,HO,HP), C01P(H6AA,HQ,HR), C01R(H7AA,HS,HT),
 C01Y(H8AA,HU,HV), C01Z(H9AA,HW,HX), C023(H02A,H02B,H02C), C027(H02D,H02E,H02F),
  C029(H02G,H02H,H02I)
;
_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
Zr01 Zr 0.70350(2) 0.25233(2) 0.78657(2) 0.01419(3) Uani 1 1 d . . . . .
Co02 Co 0.62922(2) 0.37584(2) 0.82001(2) 0.01601(4) Uani 1 1 d . . . . .
P003 P 0.55255(2) 0.28018(2) 0.85142(2) 0.01677(6) Uani 1 1 d . . . . .
P004 P 0.62719(2) 0.37024(2) 0.71744(2) 0.01627(6) Uani 1 1 d . . . . .
P005 P 0.77309(2) 0.36718(2) 0.86284(2) 0.01759(6) Uani 1 1 d . . . . .
P006 P 0.23750(15) 0.28282(15) 0.63915(12) 0.0254(3) Uani 0.766(6) 1 d . . P A
1
F007 F 0.75616(6) 0.16800(4) 0.75848(4) 0.02814(17) Uani 1 1 d . . . . .
N008 N 0.65944(7) 0.28855(5) 0.70092(4) 0.01699(19) Uani 1 1 d . . . . .
N009 N 0.61298(7) 0.20802(6) 0.84161(5) 0.0178(2) Uani 1 1 d . . . . .
N00A N 0.81778(7) 0.29968(6) 0.82869(5) 0.0181(2) Uani 1 1 d . . . . .
N00B N 0.53351(8) 0.51517(6) 0.84612(5) 0.0261(2) Uani 1 1 d . . . . .
F00C F 1.13102(9) 0.49178(8) 0.92494(5) 0.0649(4) Uani 1 1 d . . . . .
C00D C 0.59578(8) 0.13607(7) 0.85788(5) 0.0185(2) Uani 1 1 d . . . . .
C00E C 0.59902(9) 0.22443(7) 0.61089(6) 0.0238(3) Uani 1 1 d . . . . .
C00F C 0.61720(8) 0.11146(7) 0.91575(6) 0.0208(2) Uani 1 1 d . . . . .
F00G F 0.2845(2) 0.2977(2) 0.58149(14) 0.0599(8) Uani 0.766(6) 1 d . . P A 1
C00H C 0.53340(9) 0.29045(7) 0.93073(6) 0.0232(3) Uani 1 1 d . . . . .
H00H H 0.592086 0.286524 0.953525 0.028 Uiso 1 1 calc R . . . .
C00I C 0.77807(9) 0.34670(8) 0.94285(6) 0.0240(3) Uani 1 1 d . . . . .
H00I H 0.743978 0.302147 0.945132 0.029 Uiso 1 1 calc R . . . .
F00J F 0.3234(2) 0.24473(14) 0.66848(16) 0.0608(8) Uani 0.766(6) 1 d . . P A 1
C00K C 0.51794(9) 0.38746(7) 0.67733(6) 0.0226(3) Uani 1 1 d . . . . .
H00K H 0.479779 0.347573 0.687648 0.027 Uiso 1 1 calc R . . . .
C00L C 0.56940(9) 0.46390(7) 0.83723(6) 0.0245(3) Uani 1 1 d . . . . .
C00M C 0.66937(9) 0.25711(7) 0.64406(5) 0.0190(2) Uani 1 1 d . . . . .
C00N C 0.55959(9) 0.08854(7) 0.81479(6) 0.0222(2) Uani 1 1 d . . . . .
F00O F 0.15511(17) 0.32272(15) 0.61123(10) 0.0666(8) Uani 0.766(6) 1 d . . P A
1
C00P C 0.55068(9) -0.00213(7) 0.88974(7) 0.0252(3) Uani 1 1 d . . . . .
C00Q C 0.70587(9) 0.43562(7) 0.69326(6) 0.0222(2) Uani 1 1 d . . . . .
H00Q H 0.764120 0.420617 0.712463 0.027 Uiso 1 1 calc R . . . .
C00R C 0.66676(10) 0.15376(8) 0.96390(6) 0.0270(3) Uani 1 1 d . . . . .
H00A H 0.684461 0.198785 0.947771 0.041 Uiso 1 1 calc GR . . . .
H00B H 0.718822 0.127638 0.979563 0.041 Uiso 1 1 calc GR . . . .
H00C H 0.629213 0.162381 0.995676 0.041 Uiso 1 1 calc GR . . . .
C00S C 0.90465(8) 0.26990(7) 0.83319(5) 0.0189(2) Uani 1 1 d . . . . .
C00T C 0.44471(8) 0.27131(8) 0.80814(6) 0.0234(3) Uani 1 1 d . . . . .
H00T H 0.458024 0.266317 0.766151 0.028 Uiso 1 1 calc R . . . .
C00U C 0.97022(8) 0.29840(7) 0.80088(6) 0.0213(2) Uani 1 1 d . . . . .
F00V F 0.1943(3) 0.2678(2) 0.69854(18) 0.0695(9) Uani 0.766(6) 1 d . . P A 1
C00W C 0.83476(9) 0.45039(7) 0.85446(6) 0.0250(3) Uani 1 1 d . . . . .
H00W H 0.840544 0.455767 0.811279 0.030 Uiso 1 1 calc R . . . .
C00X C 0.59335(9) 0.04326(7) 0.93031(6) 0.0241(3) Uani 1 1 d . . . . .
H00X H 0.606982 0.027383 0.969693 0.029 Uiso 1 1 calc R . . . .
C00Y C 1.06936(9) 0.20354(8) 0.83460(6) 0.0268(3) Uani 1 1 d . . . . .
C00Z C 0.92154(9) 0.20683(7) 0.86461(6) 0.0224(2) Uani 1 1 d . . . . .
C010 C 1.05100(9) 0.26453(8) 0.80266(6) 0.0248(3) Uani 1 1 d . . . . .
H010 H 1.095147 0.284134 0.781075 0.030 Uiso 1 1 calc R . . . .
C011 C 0.53634(9) 0.02115(7) 0.83165(6) 0.0254(3) Uani 1 1 d . . . . .
H011 H 0.509840 -0.009903 0.802535 0.030 Uiso 1 1 calc R . . . .
C012 C 0.49809(11) 0.36331(8) 0.94499(7) 0.0326(3) Uani 1 1 d . . . . .
H01A H 0.532882 0.399611 0.927505 0.049 Uiso 1 1 calc GR . . . .
H01B H 0.501876 0.369692 0.987897 0.049 Uiso 1 1 calc GR . . . .
H01C H 0.436943 0.367187 0.928672 0.049 Uiso 1 1 calc GR . . . .
C013 C 0.71738(11) 0.43923(9) 0.62716(7) 0.0313(3) Uani 1 1 d . . . . .
H01D H 0.719870 0.391470 0.611236 0.047 Uiso 1 1 calc GR . . . .
H01E H 0.771772 0.464082 0.621302 0.047 Uiso 1 1 calc GR . . . .
H01F H 0.667845 0.464461 0.606651 0.047 Uiso 1 1 calc GR . . . .
F014 F 0.58756(10) 0.47629(10) 0.48024(7) 0.0863(5) Uani 1 1 d . . . . .
C015 C 0.61177(11) 0.19757(8) 0.55501(6) 0.0319(3) Uani 1 1 d . . . . .
H015 H 0.563761 0.176273 0.532363 0.038 Uiso 1 1 calc R . . . .
C016 C 0.95813(9) 0.36292(8) 0.76270(6) 0.0259(3) Uani 1 1 d . . . . .
H01G H 0.895642 0.373415 0.755134 0.039 Uiso 1 1 calc GR . . . .
H01H H 0.982842 0.354510 0.725144 0.039 Uiso 1 1 calc GR . . . .
H01I H 0.988049 0.402846 0.782948 0.039 Uiso 1 1 calc GR . . . .
C017 C 0.54444(11) 0.10866(8) 0.75061(6) 0.0303(3) Uani 1 1 d . . . . .
H01J H 0.506859 0.150342 0.746535 0.045 Uiso 1 1 calc GR . . . .
H01K H 0.515990 0.069633 0.728177 0.045 Uiso 1 1 calc GR . . . .
H01L H 0.600598 0.119081 0.735356 0.045 Uiso 1 1 calc GR . . . .
C018 C 0.38920(10) 0.20676(9) 0.82030(8) 0.0336(3) Uani 1 1 d . . . . .
H01M H 0.426635 0.164980 0.824162 0.050 Uiso 1 1 calc GR . . . .
H01N H 0.343840 0.200129 0.787524 0.050 Uiso 1 1 calc GR . . . .
H01O H 0.361684 0.213957 0.856995 0.050 Uiso 1 1 calc GR . . . .
C019 C 0.50947(10) 0.21664(9) 0.63163(6) 0.0296(3) Uani 1 1 d . . . . .
H01P H 0.510394 0.233281 0.672451 0.044 Uiso 1 1 calc GR . . . .
H01Q H 0.492153 0.167037 0.629687 0.044 Uiso 1 1 calc GR . . . .
H01R H 0.467483 0.244523 0.606274 0.044 Uiso 1 1 calc GR . . . .
C01A C 0.76150(10) 0.22884(8) 0.56675(6) 0.0297(3) Uani 1 1 d . . . . .
H01S H 0.817457 0.229630 0.552187 0.036 Uiso 1 1 calc R . . . .
C01B C 1.00341(9) 0.17550(8) 0.86529(6) 0.0265(3) Uani 1 1 d . . . . .
H01T H 1.014617 0.133590 0.887445 0.032 Uiso 1 1 calc R . . . .
C01C C 0.75258(9) 0.25580(7) 0.62270(6) 0.0226(3) Uani 1 1 d . . . . .
C01D C 0.86793(10) 0.33034(9) 0.97523(7) 0.0333(3) Uani 1 1 d . . . . .
H01U H 0.903012 0.303861 0.949005 0.050 Uiso 1 1 calc GR . . . .
H01V H 0.860361 0.302280 1.010524 0.050 Uiso 1 1 calc GR . . . .
H01W H 0.897785 0.374420 0.986844 0.050 Uiso 1 1 calc GR . . . .
C01E C 0.83225(9) 0.28264(8) 0.65891(7) 0.0285(3) Uani 1 1 d . . . . .
H01X H 0.823833 0.332230 0.668634 0.043 Uiso 1 1 calc GR . . . .
H01Y H 0.883248 0.278025 0.636352 0.043 Uiso 1 1 calc GR . . . .
H H 0.841741 0.255208 0.695414 0.043 Uiso 1 1 calc GR . . . .
C01F C 0.72985(11) 0.40029(10) 0.97812(7) 0.0364(3) Uani 1 1 d . . . . .
H01Z H 0.767494 0.441220 0.987134 0.055 Uiso 1 1 calc GR . . . .
HA H 0.715012 0.378724 1.015017 0.055 Uiso 1 1 calc GR . . . .
HB H 0.676160 0.415220 0.954809 0.055 Uiso 1 1 calc GR . . . .
F01G F 0.2039(2) 0.21008(14) 0.61298(13) 0.0772(9) Uani 0.766(6) 1 d . . P A 1
C01H C 0.51493(10) 0.38755(9) 0.60959(6) 0.0311(3) Uani 1 1 d . . . . .
H01 H 0.530959 0.434272 0.595964 0.047 Uiso 1 1 calc GR . . . .
HC H 0.455706 0.375839 0.592657 0.047 Uiso 1 1 calc GR . . . .
HD H 0.556217 0.352615 0.596972 0.047 Uiso 1 1 calc GR . . . .
C01I C 0.47555(11) 0.23445(9) 0.95630(7) 0.0321(3) Uani 1 1 d . . . . .
H0AA H 0.413963 0.244705 0.944202 0.048 Uiso 1 1 calc GR . . . .
HE H 0.485356 0.234912 0.999484 0.048 Uiso 1 1 calc GR . . . .
HF H 0.490434 0.187987 0.941514 0.048 Uiso 1 1 calc GR . . . .
C01J C 0.85322(9) 0.17089(8) 0.89734(7) 0.0288(3) Uani 1 1 d . . . . .
H1AA H 0.831290 0.203804 0.925637 0.043 Uiso 1 1 calc GR . . . .
HG H 0.879134 0.129963 0.918504 0.043 Uiso 1 1 calc GR . . . .
HH H 0.804797 0.155541 0.869159 0.043 Uiso 1 1 calc GR . . . .
C01K C 1.15719(10) 0.16818(11) 0.83454(8) 0.0379(4) Uani 1 1 d . . . . .
H2AA H 1.181153 0.177097 0.796806 0.057 Uiso 1 1 calc GR . . . .
HI H 1.150382 0.117412 0.839924 0.057 Uiso 1 1 calc GR . . . .
HJ H 1.197106 0.187035 0.866838 0.057 Uiso 1 1 calc GR . . . .
C01L C 0.92809(10) 0.45100(9) 0.88511(7) 0.0338(3) Uani 1 1 d . . . . .
H3AA H 0.926107 0.460059 0.927364 0.051 Uiso 1 1 calc GR . . . .
HK H 0.962049 0.488016 0.867849 0.051 Uiso 1 1 calc GR . . . .
HL H 0.955711 0.405304 0.879671 0.051 Uiso 1 1 calc GR . . . .
C01M C 0.69186(13) 0.50980(8) 0.71660(8) 0.0382(4) Uani 1 1 d . . . . .
H4AA H 0.639865 0.530583 0.695099 0.057 Uiso 1 1 calc GR . . . .
HM H 0.743060 0.538865 0.710899 0.057 Uiso 1 1 calc GR . . . .
HN H 0.683666 0.507473 0.758762 0.057 Uiso 1 1 calc GR . . . .
C01N C 0.78658(11) 0.51629(8) 0.87330(8) 0.0376(4) Uani 1 1 d . . . . .
H5AA H 0.725662 0.514852 0.856172 0.056 Uiso 1 1 calc GR . . . .
HO H 0.815126 0.558369 0.859295 0.056 Uiso 1 1 calc GR . . . .
HP H 0.788242 0.517679 0.916454 0.056 Uiso 1 1 calc GR . . . .
C01O C 0.69144(12) 0.20083(9) 0.53152(7) 0.0349(3) Uani 1 1 d . . . . .
C01P C 0.52391(11) -0.07465(8) 0.90802(8) 0.0348(3) Uani 1 1 d . . . . .
H6AA H 0.576135 -0.103791 0.916699 0.052 Uiso 1 1 calc GR . . . .
HQ H 0.485979 -0.096096 0.875891 0.052 Uiso 1 1 calc GR . . . .
HR H 0.492224 -0.071157 0.943338 0.052 Uiso 1 1 calc GR . . . .
C01Q C 0.79180(13) 0.49658(10) 0.41682(8) 0.0428(4) Uani 1 1 d . . . . .
H0BA H 0.821323 0.529481 0.394330 0.051 Uiso 1 1 calc R . . . .
C01R C 0.47335(11) 0.45437(9) 0.69709(7) 0.0355(4) Uani 1 1 d . . . . .
H7AA H 0.474167 0.454614 0.740212 0.053 Uiso 1 1 calc GR . . . .
HS H 0.412696 0.455593 0.679408 0.053 Uiso 1 1 calc GR . . . .
HT H 0.504657 0.495701 0.684278 0.053 Uiso 1 1 calc GR . . . .
C01S C 0.78816(13) 0.38532(10) 0.46560(8) 0.0411(4) Uani 1 1 d . . . . .
H1BA H 0.815965 0.342268 0.477303 0.049 Uiso 1 1 calc R . . . .
C01T C 0.83122(12) 0.43323(10) 0.43328(9) 0.0433(4) Uani 1 1 d . . . . .
H2BA H 0.887950 0.422775 0.422307 0.052 Uiso 1 1 calc R . . . .
C01U C 0.48640(12) 0.57974(8) 0.85735(7) 0.0348(3) Uani 1 1 d . . . . .
F01V F 0.2754(2) 0.35519(11) 0.66673(10) 0.0749(9) Uani 0.766(6) 1 d . . P A 1
C01W C 0.70937(13) 0.51200(10) 0.43312(8) 0.0450(4) Uani 1 1 d . . . . .
H3BA H 0.682083 0.555671 0.422772 0.054 Uiso 1 1 calc R . . . .
C01X C 1.15706(11) 0.49973(10) 0.86966(8) 0.0394(4) Uani 1 1 d . . . . .
C01Y C 0.38828(10) 0.33745(9) 0.80942(8) 0.0383(4) Uani 1 1 d . . . . .
H8AA H 0.360396 0.338884 0.846415 0.057 Uiso 1 1 calc GR . . . .
HU H 0.343201 0.336671 0.775964 0.057 Uiso 1 1 calc GR . . . .
HV H 0.425102 0.379190 0.806690 0.057 Uiso 1 1 calc GR . . . .
C01Z C 0.41304(13) 0.55962(11) 0.89479(9) 0.0475(4) Uani 1 1 d . . . . .
H9AA H 0.373886 0.525951 0.873065 0.071 Uiso 1 1 calc GR . . . .
HW H 0.380023 0.601802 0.903633 0.071 Uiso 1 1 calc GR . . . .
HX H 0.438025 0.538168 0.931751 0.071 Uiso 1 1 calc GR . . . .
C020 C 1.16240(12) 0.44108(10) 0.83531(8) 0.0431(4) Uani 1 1 d . . . . .
H020 H 1.148710 0.395895 0.849696 0.052 Uiso 1 1 calc R . . . .
C021 C 1.17538(12) 0.56589(10) 0.85175(9) 0.0443(4) Uani 1 1 d . . . . .
H021 H 1.170518 0.605192 0.877014 0.053 Uiso 1 1 calc R . . . .
C022 C 0.70542(14) 0.39904(11) 0.48112(7) 0.0440(4) Uani 1 1 d . . . . .
H022 H 0.674961 0.365696 0.502592 0.053 Uiso 1 1 calc R . . . .
C023 C 0.70202(16) 0.17398(13) 0.47002(8) 0.0570(6) Uani 1 1 d . . . . .
H02A H 0.757176 0.148066 0.470226 0.086 Uiso 1 1 calc GR . . . .
H02B H 0.702530 0.213806 0.442722 0.086 Uiso 1 1 calc GR . . . .
H02C H 0.653203 0.142672 0.457273 0.086 Uiso 1 1 calc GR . . . .
C024 C 0.66820(13) 0.46283(12) 0.46447(8) 0.0478(5) Uani 1 1 d . . . . .
C025 C 1.18813(13) 0.44931(12) 0.77937(9) 0.0495(5) Uani 1 1 d . . . . .
H025 H 1.192776 0.409618 0.754497 0.059 Uiso 1 1 calc R . . . .
C026 C 1.20115(14) 0.57402(12) 0.79594(10) 0.0548(5) Uani 1 1 d . . . . .
H026 H 1.214791 0.619582 0.782350 0.066 Uiso 1 1 calc R . . . .
C027 C 0.55242(16) 0.62828(10) 0.89061(10) 0.0530(5) Uani 1 1 d . . . . .
H02D H 0.576456 0.605364 0.927165 0.080 Uiso 1 1 calc GR . . . .
H02E H 0.523538 0.672215 0.900165 0.080 Uiso 1 1 calc GR . . . .
H02F H 0.599835 0.638555 0.865945 0.080 Uiso 1 1 calc GR . . . .
C028 C 1.20741(14) 0.51672(15) 0.75944(9) 0.0595(6) Uani 1 1 d . . . . .
H028 H 1.224800 0.522965 0.720793 0.071 Uiso 1 1 calc R . . . .
C029 C 0.4510(2) 0.60924(13) 0.79805(10) 0.0733(8) Uani 1 1 d . . . . .
H02G H 0.499741 0.621942 0.775285 0.110 Uiso 1 1 calc GR . . . .
H02H H 0.415753 0.651132 0.804084 0.110 Uiso 1 1 calc GR . . . .
H02I H 0.414529 0.573744 0.776392 0.110 Uiso 1 1 calc GR . . . .
F00W F 0.1886(13) 0.2374(13) 0.6850(8) 0.152(9) Uani 0.234(6) 1 d . . P A 2
F01H F 0.2510(16) 0.2170(7) 0.6052(8) 0.197(9) Uani 0.234(6) 1 d . . P A 2
F00H F 0.2654(14) 0.3198(10) 0.5883(7) 0.159(8) Uani 0.234(6) 1 d . . P A 2
F00P F 0.1365(6) 0.2729(12) 0.6023(5) 0.142(6) Uani 0.234(6) 1 d . . P A 2
P0 P 0.2271(7) 0.2783(7) 0.6392(5) 0.051(2) Uani 0.234(6) 1 d . . P A 2
F00K F 0.3185(7) 0.2845(13) 0.6719(5) 0.146(9) Uani 0.234(6) 1 d . . P A 2
F01W F 0.1999(15) 0.3442(7) 0.6678(8) 0.205(9) Uani 0.234(6) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr01 Co02 2.7498(2) . ?
Zr01 P003 2.9114(3) . ?
Zr01 P004 2.9209(3) . ?
Zr01 P005 2.9287(3) . ?
Zr01 F007 1.9319(8) . ?
Zr01 N008 2.1172(10) . ?
Zr01 N009 2.1304(10) . ?
Zr01 N00A 2.1205(10) . ?
Co02 P003 2.3164(4) . ?
Co02 P004 2.3333(4) . ?
Co02 P005 2.3365(4) . ?
Co02 C00L 1.9673(14) . ?
P003 N009 1.6833(11) . ?
P003 C00H 1.8655(13) . ?
P003 C00T 1.8541(13) . ?
P004 N008 1.6838(11) . ?
P004 C00K 1.8628(13) . ?
P004 C00Q 1.8533(13) . ?
P005 N00A 1.6801(11) . ?
P005 C00I 1.8558(14) . ?
P005 C00W 1.8634(14) . ?
P006 F00G 1.581(4) . ?
P006 F00J 1.596(3) . ?
P006 F00O 1.559(3) . ?
P006 F00V 1.586(5) . ?
P006 F01G 1.574(4) . ?
P006 F01V 1.599(4) . ?
N008 C00M 1.4461(15) . ?
N009 C00D 1.4484(16) . ?
N00A C00S 1.4447(16) . ?
N00B C00L 1.1473(18) . ?
N00B C01U 1.4602(18) . ?
F00C C01X 1.364(2) . ?
C00D C00F 1.4068(18) . ?
C00D C00N 1.4089(18) . ?
C00E C00M 1.4041(18) . ?
C00E C015 1.4007(19) . ?
C00E C019 1.503(2) . ?
C00F C00R 1.5069(19) . ?
C00F C00X 1.3961(18) . ?
C00H H00H 1.0000 . ?
C00H C012 1.534(2) . ?
C00H C01I 1.5361(19) . ?
C00I H00I 1.0000 . ?
C00I C01D 1.535(2) . ?
C00I C01F 1.531(2) . ?
C00K H00K 1.0000 . ?
C00K C01H 1.5375(19) . ?
C00K C01R 1.533(2) . ?
C00M C01C 1.4099(19) . ?
C00N C011 1.3940(19) . ?
C00N C017 1.5062(19) . ?
C00P C00X 1.383(2) . ?
C00P C011 1.392(2) . ?
C00P C01P 1.5087(19) . ?
C00Q H00Q 1.0000 . ?
C00Q C013 1.5321(19) . ?
C00Q C01M 1.530(2) . ?
C00R H00A 0.9800 . ?
C00R H00B 0.9800 . ?
C00R H00C 0.9800 . ?
C00S C00U 1.4099(18) . ?
C00S C00Z 1.4080(18) . ?
C00T H00T 1.0000 . ?
C00T C018 1.535(2) . ?
C00T C01Y 1.530(2) . ?
C00U C010 1.3956(19) . ?
C00U C016 1.5047(19) . ?
C00W H00W 1.0000 . ?
C00W C01L 1.535(2) . ?
C00W C01N 1.537(2) . ?
C00X H00X 0.9500 . ?
C00Y C010 1.384(2) . ?
C00Y C01B 1.390(2) . ?
C00Y C01K 1.5078(19) . ?
C00Z C01B 1.3906(19) . ?
C00Z C01J 1.5066(19) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
F014 C024 1.346(2) . ?
C015 H015 0.9500 . ?
C015 C01O 1.382(2) . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 H01M 0.9800 . ?
C018 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C01A H01S 0.9500 . ?
C01A C01C 1.3909(19) . ?
C01A C01O 1.387(2) . ?
C01B H01T 0.9500 . ?
C01C C01E 1.500(2) . ?
C01D H01U 0.9800 . ?
C01D H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01E H01X 0.9800 . ?
C01E H01Y 0.9800 . ?
C01E H 0.9800 . ?
C01F H01Z 0.9800 . ?
C01F HA 0.9800 . ?
C01F HB 0.9800 . ?
C01H H01 0.9800 . ?
C01H HC 0.9800 . ?
C01H HD 0.9800 . ?
C01I H0AA 0.9800 . ?
C01I HE 0.9800 . ?
C01I HF 0.9800 . ?
C01J H1AA 0.9800 . ?
C01J HG 0.9800 . ?
C01J HH 0.9800 . ?
C01K H2AA 0.9800 . ?
C01K HI 0.9800 . ?
C01K HJ 0.9800 . ?
C01L H3AA 0.9800 . ?
C01L HK 0.9800 . ?
C01L HL 0.9800 . ?
C01M H4AA 0.9800 . ?
C01M HM 0.9800 . ?
C01M HN 0.9800 . ?
C01N H5AA 0.9800 . ?
C01N HO 0.9800 . ?
C01N HP 0.9800 . ?
C01O C023 1.512(2) . ?
C01P H6AA 0.9800 . ?
C01P HQ 0.9800 . ?
C01P HR 0.9800 . ?
C01Q H0BA 0.9500 . ?
C01Q C01T 1.384(3) . ?
C01Q C01W 1.384(3) . ?
C01R H7AA 0.9800 . ?
C01R HS 0.9800 . ?
C01R HT 0.9800 . ?
C01S H1BA 0.9500 . ?
C01S C01T 1.378(3) . ?
C01S C022 1.376(3) . ?
C01T H2BA 0.9500 . ?
C01U C01Z 1.524(3) . ?
C01U C027 1.520(3) . ?
C01U C029 1.514(3) . ?
C01W H3BA 0.9500 . ?
C01W C024 1.367(3) . ?
C01X C020 1.369(3) . ?
C01X C021 1.360(3) . ?
C01Y H8AA 0.9800 . ?
C01Y HU 0.9800 . ?
C01Y HV 0.9800 . ?
C01Z H9AA 0.9800 . ?
C01Z HW 0.9800 . ?
C01Z HX 0.9800 . ?
C020 H020 0.9500 . ?
C020 C025 1.377(3) . ?
C021 H021 0.9500 . ?
C021 C026 1.374(3) . ?
C022 H022 0.9500 . ?
C022 C024 1.379(3) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C025 H025 0.9500 . ?
C025 C028 1.401(3) . ?
C026 H026 0.9500 . ?
C026 C028 1.379(4) . ?
C027 H02D 0.9800 . ?
C027 H02E 0.9800 . ?
C027 H02F 0.9800 . ?
C028 H028 0.9500 . ?
C029 H02G 0.9800 . ?
C029 H02H 0.9800 . ?
C029 H02I 0.9800 . ?
F00W P0 1.47(2) . ?
F01H P0 1.464(17) . ?
F00H P0 1.560(17) . ?
F00P P0 1.561(13) . ?
P0 F00K 1.531(14) . ?
P0 F01W 1.491(15) . ?

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
Co02 Zr01 P003 48.201(7) . . ?
Co02 Zr01 P004 48.477(8) . . ?
Co02 Zr01 P005 48.468(8) . . ?
P003 Zr01 P004 80.478(10) . . ?
P003 Zr01 P005 80.099(10) . . ?
P004 Zr01 P005 81.506(10) . . ?
F007 Zr01 Co02 176.57(3) . . ?
F007 Zr01 P003 134.18(3) . . ?
F007 Zr01 P004 128.21(3) . . ?
F007 Zr01 P005 132.39(3) . . ?
F007 Zr01 N008 94.20(4) . . ?
F007 Zr01 N009 100.54(4) . . ?
F007 Zr01 N00A 98.47(4) . . ?
N008 Zr01 Co02 82.61(3) . . ?
N008 Zr01 P003 101.89(3) . . ?
N008 Zr01 P004 34.61(3) . . ?
N008 Zr01 P005 111.72(3) . . ?
N008 Zr01 N009 119.97(4) . . ?
N008 Zr01 N00A 117.22(4) . . ?
N009 Zr01 Co02 82.21(3) . . ?
N009 Zr01 P003 34.84(3) . . ?
N009 Zr01 P004 111.65(3) . . ?
N009 Zr01 P005 99.73(3) . . ?
N00A Zr01 Co02 81.94(3) . . ?
N00A Zr01 P003 111.03(3) . . ?
N00A Zr01 P004 101.00(3) . . ?
N00A Zr01 P005 34.38(3) . . ?
N00A Zr01 N009 117.44(4) . . ?
P003 Co02 Zr01 69.552(10) . . ?
P003 Co02 P004 108.248(13) . . ?
P003 Co02 P005 107.729(13) . . ?
P004 Co02 Zr01 69.594(9) . . ?
P004 Co02 P005 109.716(13) . . ?
P005 Co02 Zr01 69.769(9) . . ?
C00L Co02 Zr01 174.88(4) . . ?
C00L Co02 P003 110.28(4) . . ?
C00L Co02 P004 105.98(4) . . ?
C00L Co02 P005 114.73(4) . . ?
Co02 P003 Zr01 62.248(9) . . ?
N009 P003 Zr01 46.30(4) . . ?
N009 P003 Co02 107.26(4) . . ?
N009 P003 C00H 110.64(6) . . ?
N009 P003 C00T 109.39(6) . . ?
C00H P003 Zr01 135.60(5) . . ?
C00H P003 Co02 110.30(4) . . ?
C00T P003 Zr01 115.41(4) . . ?
C00T P003 Co02 111.26(5) . . ?
C00T P003 C00H 108.00(6) . . ?
Co02 P004 Zr01 61.928(8) . . ?
N008 P004 Zr01 45.58(4) . . ?
N008 P004 Co02 106.78(4) . . ?
N008 P004 C00K 108.87(6) . . ?
N008 P004 C00Q 109.82(6) . . ?
C00K P004 Zr01 134.14(5) . . ?
C00K P004 Co02 114.13(4) . . ?
C00Q P004 Zr01 115.77(4) . . ?
C00Q P004 Co02 108.56(4) . . ?
C00Q P004 C00K 108.64(6) . . ?
Co02 P005 Zr01 61.763(9) . . ?
N00A P005 Zr01 45.45(4) . . ?
N00A P005 Co02 105.82(4) . . ?
N00A P005 C00I 108.19(6) . . ?
N00A P005 C00W 111.58(6) . . ?
C00I P005 Zr01 113.81(5) . . ?
C00I P005 Co02 111.98(5) . . ?
C00I P005 C00W 107.70(6) . . ?
C00W P005 Zr01 137.20(5) . . ?
C00W P005 Co02 111.57(5) . . ?
F00G P006 F00J 90.2(2) . . ?
F00G P006 F00V 177.6(3) . . ?
F00G P006 F01V 89.6(2) . . ?
F00J P006 F01V 88.3(2) . . ?
F00O P006 F00G 89.49(19) . . ?
F00O P006 F00J 177.9(3) . . ?
F00O P006 F00V 92.7(2) . . ?
F00O P006 F01G 92.8(2) . . ?
F00O P006 F01V 89.6(2) . . ?
F00V P006 F00J 87.6(2) . . ?
F00V P006 F01V 89.3(2) . . ?
F01G P006 F00G 90.2(2) . . ?
F01G P006 F00J 89.3(2) . . ?
F01G P006 F00V 90.9(2) . . ?
F01G P006 F01V 177.6(2) . . ?
P004 N008 Zr01 99.80(5) . . ?
C00M N008 Zr01 129.59(8) . . ?
C00M N008 P004 129.72(8) . . ?
P003 N009 Zr01 98.86(5) . . ?
C00D N009 Zr01 131.96(8) . . ?
C00D N009 P003 128.34(8) . . ?
P005 N00A Zr01 100.17(5) . . ?
C00S N00A Zr01 125.87(8) . . ?
C00S N00A P005 132.97(9) . . ?
C00L N00B C01U 179.01(16) . . ?
C00F C00D N009 121.40(11) . . ?
C00F C00D C00N 118.70(12) . . ?
C00N C00D N009 119.86(11) . . ?
C00M C00E C019 123.78(12) . . ?
C015 C00E C00M 118.89(13) . . ?
C015 C00E C019 117.33(13) . . ?
C00D C00F C00R 124.10(12) . . ?
C00X C00F C00D 119.18(12) . . ?
C00X C00F C00R 116.70(12) . . ?
P003 C00H H00H 106.1 . . ?
C012 C00H P003 112.96(10) . . ?
C012 C00H H00H 106.1 . . ?
C012 C00H C01I 108.52(12) . . ?
C01I C00H P003 116.29(10) . . ?
C01I C00H H00H 106.1 . . ?
P005 C00I H00I 104.8 . . ?
C01D C00I P005 117.77(10) . . ?
C01D C00I H00I 104.8 . . ?
C01F C00I P005 113.39(11) . . ?
C01F C00I H00I 104.8 . . ?
C01F C00I C01D 109.94(12) . . ?
P004 C00K H00K 105.8 . . ?
C01H C00K P004 115.61(10) . . ?
C01H C00K H00K 105.8 . . ?
C01R C00K P004 114.17(10) . . ?
C01R C00K H00K 105.8 . . ?
C01R C00K C01H 108.71(12) . . ?
N00B C00L Co02 178.53(13) . . ?
C00E C00M N008 121.56(12) . . ?
C00E C00M C01C 118.96(12) . . ?
C01C C00M N008 119.39(11) . . ?
C00D C00N C017 121.78(12) . . ?
C011 C00N C00D 119.53(12) . . ?
C011 C00N C017 118.68(12) . . ?
C00X C00P C011 117.27(12) . . ?
C00X C00P C01P 120.72(14) . . ?
C011 C00P C01P 121.98(14) . . ?
P004 C00Q H00Q 105.1 . . ?
C013 C00Q P004 117.38(10) . . ?
C013 C00Q H00Q 105.1 . . ?
C01M C00Q P004 113.50(10) . . ?
C01M C00Q H00Q 105.1 . . ?
C01M C00Q C013 109.41(12) . . ?
C00F C00R H00A 109.5 . . ?
C00F C00R H00B 109.5 . . ?
C00F C00R H00C 109.5 . . ?
H00A C00R H00B 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00U C00S N00A 120.86(11) . . ?
C00Z C00S N00A 119.68(11) . . ?
C00Z C00S C00U 119.05(12) . . ?
P003 C00T H00T 105.3 . . ?
C018 C00T P003 117.46(10) . . ?
C018 C00T H00T 105.3 . . ?
C01Y C00T P003 113.26(10) . . ?
C01Y C00T H00T 105.3 . . ?
C01Y C00T C018 109.20(12) . . ?
C00S C00U C016 123.98(12) . . ?
C010 C00U C00S 118.98(12) . . ?
C010 C00U C016 117.02(12) . . ?
P005 C00W H00W 106.3 . . ?
C01L C00W P005 114.98(10) . . ?
C01L C00W H00W 106.3 . . ?
C01L C00W C01N 108.73(12) . . ?
C01N C00W P005 113.66(10) . . ?
C01N C00W H00W 106.3 . . ?
C00F C00X H00X 118.7 . . ?
C00P C00X C00F 122.67(13) . . ?
C00P C00X H00X 118.7 . . ?
C010 C00Y C01B 117.60(13) . . ?
C010 C00Y C01K 120.79(14) . . ?
C01B C00Y C01K 121.60(14) . . ?
C00S C00Z C01J 122.24(12) . . ?
C01B C00Z C00S 119.62(12) . . ?
C01B C00Z C01J 118.13(13) . . ?
C00U C010 H010 118.7 . . ?
C00Y C010 C00U 122.62(13) . . ?
C00Y C010 H010 118.7 . . ?
C00N C011 H011 118.9 . . ?
C00P C011 C00N 122.14(13) . . ?
C00P C011 H011 118.9 . . ?
C00H C012 H01A 109.5 . . ?
C00H C012 H01B 109.5 . . ?
C00H C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Q C013 H01D 109.5 . . ?
C00Q C013 H01E 109.5 . . ?
C00Q C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00E C015 H015 118.7 . . ?
C01O C015 C00E 122.61(14) . . ?
C01O C015 H015 118.7 . . ?
C00U C016 H01G 109.5 . . ?
C00U C016 H01H 109.5 . . ?
C00U C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00N C017 H01J 109.5 . . ?
C00N C017 H01K 109.5 . . ?
C00N C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C00T C018 H01M 109.5 . . ?
C00T C018 H01N 109.5 . . ?
C00T C018 H01O 109.5 . . ?
H01M C018 H01N 109.5 . . ?
H01M C018 H01O 109.5 . . ?
H01N C018 H01O 109.5 . . ?
C00E C019 H01P 109.5 . . ?
C00E C019 H01Q 109.5 . . ?
C00E C019 H01R 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
C01C C01A H01S 118.9 . . ?
C01O C01A H01S 118.9 . . ?
C01O C01A C01C 122.20(14) . . ?
C00Y C01B C00Z 122.09(13) . . ?
C00Y C01B H01T 119.0 . . ?
C00Z C01B H01T 119.0 . . ?
C00M C01C C01E 121.64(12) . . ?
C01A C01C C00M 119.49(13) . . ?
C01A C01C C01E 118.88(13) . . ?
C00I C01D H01U 109.5 . . ?
C00I C01D H01V 109.5 . . ?
C00I C01D H01W 109.5 . . ?
H01U C01D H01V 109.5 . . ?
H01U C01D H01W 109.5 . . ?
H01V C01D H01W 109.5 . . ?
C01C C01E H01X 109.5 . . ?
C01C C01E H01Y 109.5 . . ?
C01C C01E H 109.5 . . ?
H01X C01E H01Y 109.5 . . ?
H01X C01E H 109.5 . . ?
H01Y C01E H 109.5 . . ?
C00I C01F H01Z 109.5 . . ?
C00I C01F HA 109.5 . . ?
C00I C01F HB 109.5 . . ?
H01Z C01F HA 109.5 . . ?
H01Z C01F HB 109.5 . . ?
HA C01F HB 109.5 . . ?
C00K C01H H01 109.5 . . ?
C00K C01H HC 109.5 . . ?
C00K C01H HD 109.5 . . ?
H01 C01H HC 109.5 . . ?
H01 C01H HD 109.5 . . ?
HC C01H HD 109.5 . . ?
C00H C01I H0AA 109.5 . . ?
C00H C01I HE 109.5 . . ?
C00H C01I HF 109.5 . . ?
H0AA C01I HE 109.5 . . ?
H0AA C01I HF 109.5 . . ?
HE C01I HF 109.5 . . ?
C00Z C01J H1AA 109.5 . . ?
C00Z C01J HG 109.5 . . ?
C00Z C01J HH 109.5 . . ?
H1AA C01J HG 109.5 . . ?
H1AA C01J HH 109.5 . . ?
HG C01J HH 109.5 . . ?
C00Y C01K H2AA 109.5 . . ?
C00Y C01K HI 109.5 . . ?
C00Y C01K HJ 109.5 . . ?
H2AA C01K HI 109.5 . . ?
H2AA C01K HJ 109.5 . . ?
HI C01K HJ 109.5 . . ?
C00W C01L H3AA 109.5 . . ?
C00W C01L HK 109.5 . . ?
C00W C01L HL 109.5 . . ?
H3AA C01L HK 109.5 . . ?
H3AA C01L HL 109.5 . . ?
HK C01L HL 109.5 . . ?
C00Q C01M H4AA 109.5 . . ?
C00Q C01M HM 109.5 . . ?
C00Q C01M HN 109.5 . . ?
H4AA C01M HM 109.5 . . ?
H4AA C01M HN 109.5 . . ?
HM C01M HN 109.5 . . ?
C00W C01N H5AA 109.5 . . ?
C00W C01N HO 109.5 . . ?
C00W C01N HP 109.5 . . ?
H5AA C01N HO 109.5 . . ?
H5AA C01N HP 109.5 . . ?
HO C01N HP 109.5 . . ?
C015 C01O C01A 117.47(13) . . ?
C015 C01O C023 121.23(16) . . ?
C01A C01O C023 121.30(16) . . ?
C00P C01P H6AA 109.5 . . ?
C00P C01P HQ 109.5 . . ?
C00P C01P HR 109.5 . . ?
H6AA C01P HQ 109.5 . . ?
H6AA C01P HR 109.5 . . ?
HQ C01P HR 109.5 . . ?
C01T C01Q H0BA 120.0 . . ?
C01W C01Q H0BA 120.0 . . ?
C01W C01Q C01T 120.00(19) . . ?
C00K C01R H7AA 109.5 . . ?
C00K C01R HS 109.5 . . ?
C00K C01R HT 109.5 . . ?
H7AA C01R HS 109.5 . . ?
H7AA C01R HT 109.5 . . ?
HS C01R HT 109.5 . . ?
C01T C01S H1BA 119.6 . . ?
C022 C01S H1BA 119.6 . . ?
C022 C01S C01T 120.85(17) . . ?
C01Q C01T H2BA 120.0 . . ?
C01S C01T C01Q 120.00(18) . . ?
C01S C01T H2BA 120.0 . . ?
N00B C01U C01Z 106.94(14) . . ?
N00B C01U C027 106.22(15) . . ?
N00B C01U C029 107.36(13) . . ?
C027 C01U C01Z 111.61(15) . . ?
C029 C01U C01Z 111.60(19) . . ?
C029 C01U C027 112.70(19) . . ?
C01Q C01W H3BA 120.8 . . ?
C024 C01W C01Q 118.35(17) . . ?
C024 C01W H3BA 120.8 . . ?
F00C C01X C020 118.33(17) . . ?
C021 C01X F00C 117.76(18) . . ?
C021 C01X C020 123.91(18) . . ?
C00T C01Y H8AA 109.5 . . ?
C00T C01Y HU 109.5 . . ?
C00T C01Y HV 109.5 . . ?
H8AA C01Y HU 109.5 . . ?
H8AA C01Y HV 109.5 . . ?
HU C01Y HV 109.5 . . ?
C01U C01Z H9AA 109.5 . . ?
C01U C01Z HW 109.5 . . ?
C01U C01Z HX 109.5 . . ?
H9AA C01Z HW 109.5 . . ?
H9AA C01Z HX 109.5 . . ?
HW C01Z HX 109.5 . . ?
C01X C020 H020 120.9 . . ?
C01X C020 C025 118.22(18) . . ?
C025 C020 H020 120.9 . . ?
C01X C021 H021 121.1 . . ?
C01X C021 C026 117.81(19) . . ?
C026 C021 H021 121.1 . . ?
C01S C022 H022 121.1 . . ?
C01S C022 C024 117.75(19) . . ?
C024 C022 H022 121.1 . . ?
C01O C023 H02A 109.5 . . ?
C01O C023 H02B 109.5 . . ?
C01O C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
F014 C024 C01W 119.43(19) . . ?
F014 C024 C022 117.5(2) . . ?
C01W C024 C022 123.02(18) . . ?
C020 C025 H025 120.3 . . ?
C020 C025 C028 119.4(2) . . ?
C028 C025 H025 120.3 . . ?
C021 C026 H026 119.7 . . ?
C021 C026 C028 120.7(2) . . ?
C028 C026 H026 119.7 . . ?
C01U C027 H02D 109.5 . . ?
C01U C027 H02E 109.5 . . ?
C01U C027 H02F 109.5 . . ?
H02D C027 H02E 109.5 . . ?
H02D C027 H02F 109.5 . . ?
H02E C027 H02F 109.5 . . ?
C025 C028 H028 120.0 . . ?
C026 C028 C025 119.97(19) . . ?
C026 C028 H028 120.0 . . ?
C01U C029 H02G 109.5 . . ?
C01U C029 H02H 109.5 . . ?
C01U C029 H02I 109.5 . . ?
H02G C029 H02H 109.5 . . ?
H02G C029 H02I 109.5 . . ?
H02H C029 H02I 109.5 . . ?
F00W P0 F00H 177.4(14) . . ?
F00W P0 F00P 87.0(11) . . ?
F00W P0 F00K 96.2(12) . . ?
F00W P0 F01W 89.3(12) . . ?
F01H P0 F00W 95.2(13) . . ?
F01H P0 F00H 83.1(11) . . ?
F01H P0 F00P 85.3(12) . . ?
F01H P0 F00K 93.2(12) . . ?
F01H P0 F01W 174.0(15) . . ?
F00H P0 F00P 90.8(10) . . ?
F00K P0 F00H 86.0(10) . . ?
F00K P0 F00P 176.6(11) . . ?
F01W P0 F00H 92.2(13) . . ?
F01W P0 F00P 91.0(11) . . ?
F01W P0 F00K 90.2(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, fluorobenzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
