# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1470012'
_audit_update_record             
;
2016-03-22 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2014-10-23
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'JK_742_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   12.6423(4)
_cell_length_b                   12.9539(4)
_cell_length_c                   21.9518(7)
_cell_angle_alpha                89.6031(17)
_cell_angle_beta                 74.4605(15)
_cell_angle_gamma                75.7836(15)
_cell_volume                     3350.82(11)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C59 H96 Co1 N5 O0.50 P3 Zr1 
# Dc =      1.12 Fooo =   1272.00 Mu =      5.11 M =   1126.52
# Found Formula = C63 H103.00 Co1 N5 O1.00 P3 Zr1 
# Dc =      1.18 FOOO =   1272.00 Mu =      5.15 M =   1189.62

_chemical_formula_sum            'C63 H103 Co1 N5 O1 P3 Zr1'
_chemical_formula_moiety         'C63 H103 Co1 N5 O1 P3 Zr1'
_chemical_compound_source        ?
_chemical_formula_weight         1189.62


_cell_measurement_reflns_used    9165
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_max          0.340

_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1272.000
_exptl_absorpt_coefficient_mu    0.515

# Sheldrick geometric approximatio 0.89 0.96 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            14495
_reflns_number_total             14495
_diffrn_reflns_av_R_equivalents  0.067
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14495 
# Theoretical number of reflections is about 29419 


_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         27.051
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        25.157
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.42
_refine_diff_density_max         1.46


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         14495
_refine_ls_number_restraints     2
_refine_ls_number_parameters     663
_oxford_refine_ls_R_factor_ref   0.0713
_refine_ls_wR_factor_ref         0.1307
_refine_ls_goodness_of_fit_ref   0.9534
_refine_ls_shift/su_max          0.0104006
_refine_ls_shift/su_mean         0.0001970


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14495
_refine_ls_R_factor_all          0.0713
_refine_ls_wR_factor_all         0.1307

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10838
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.1216

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 2.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zr1 Zr 0.11034(2) 0.80055(2) 0.733655(13) 0.0121 1.0000 Uani . . . . . .
Co1 Co 0.10273(3) 0.57714(3) 0.770790(18) 0.0140 1.0000 Uani . . . . . .
P1 P 0.21316(6) 0.64198(6) 0.82182(4) 0.0142 1.0000 Uani . . . . . .
P2 P 0.17323(6) 0.58350(6) 0.66149(4) 0.0157 1.0000 Uani . . . . . .
P3 P -0.07623(6) 0.69259(6) 0.80412(4) 0.0148 1.0000 Uani . . . . . .
O1 O -0.2829(4) 0.4821(4) 0.6933(2) 0.0394(15) 0.703(13) Uiso D . P 1 2 .
O10 O -0.3199(12) 0.4481(11) 0.7120(6) 0.060(4) 0.297(13) Uiso D . P 1 1 .
N1 N 0.20514(19) 0.77117(18) 0.80609(11) 0.0143 1.0000 Uani . . . . . .
N2 N 0.1955(2) 0.70387(19) 0.64599(11) 0.0159 1.0000 Uani . . . . . .
N3 N -0.07238(19) 0.80587(19) 0.76623(11) 0.0151 1.0000 Uani . . . . . .
N4 N 0.0943(2) 0.3523(2) 0.81231(13) 0.0244 1.0000 Uani . . . . . .
N5 N 0.1185(2) 0.93373(18) 0.69950(12) 0.0157 1.0000 Uani . . . . . .
C1 C 0.2571(2) 0.8398(2) 0.83323(14) 0.0150 1.0000 Uani . . . . . .
C2 C 0.3698(2) 0.8448(2) 0.80399(14) 0.0164 1.0000 Uani . . . . . .
C3 C 0.4187(3) 0.9099(2) 0.83282(15) 0.0199 1.0000 Uani . . . . . .
C4 C 0.3610(3) 0.9710(2) 0.88852(15) 0.0212 1.0000 Uani . . . . . .
C5 C 0.2488(3) 0.9694(2) 0.91475(15) 0.0206 1.0000 Uani . . . . . .
C6 C 0.1966(2) 0.9051(2) 0.88811(14) 0.0168 1.0000 Uani . . . . . .
C7 C 0.4399(3) 0.7839(2) 0.74308(14) 0.0206 1.0000 Uani . . . . . .
C8 C 0.4169(3) 1.0384(3) 0.91886(18) 0.0354 1.0000 Uani . . . . . .
C9 C 0.0756(3) 0.9067(3) 0.92244(15) 0.0221 1.0000 Uani . . . . . .
C10 C 0.1717(3) 0.6315(3) 0.90977(14) 0.0211 1.0000 Uani . . . . . .
C11 C 0.2360(3) 0.6742(3) 0.95031(16) 0.0271 1.0000 Uani . . . . . .
C12 C 0.1683(3) 0.5177(3) 0.92875(16) 0.0282 1.0000 Uani . . . . . .
C13 C 0.3636(2) 0.5612(2) 0.79376(15) 0.0198 1.0000 Uani . . . . . .
C14 C 0.4457(3) 0.5731(3) 0.83168(17) 0.0268 1.0000 Uani . . . . . .
C15 C 0.3715(3) 0.4423(2) 0.78352(17) 0.0260 1.0000 Uani . . . . . .
C16 C 0.2424(3) 0.7464(2) 0.58664(14) 0.0173 1.0000 Uani . . . . . .
C17 C 0.1686(3) 0.8091(2) 0.55447(14) 0.0208 1.0000 Uani . . . . . .
C18 C 0.2139(3) 0.8601(3) 0.50162(15) 0.0258 1.0000 Uani . . . . . .
C19 C 0.3286(3) 0.8524(3) 0.47863(15) 0.0269 1.0000 Uani . . . . . .
C20 C 0.4000(3) 0.7898(3) 0.51060(15) 0.0235 1.0000 Uani . . . . . .
C21 C 0.3591(3) 0.7378(2) 0.56401(14) 0.0188 1.0000 Uani . . . . . .
C22 C 0.0427(3) 0.8266(3) 0.57629(16) 0.0264 1.0000 Uani . . . . . .
C23 C 0.3741(4) 0.9137(3) 0.42335(18) 0.0409 1.0000 Uani . . . . . .
C24 C 0.4441(3) 0.6776(3) 0.59638(15) 0.0218 1.0000 Uani . . . . . .
C25 C 0.3063(2) 0.4767(2) 0.62956(14) 0.0176 1.0000 Uani . . . . . .
C26 C 0.2928(3) 0.3648(2) 0.64781(16) 0.0260 1.0000 Uani . . . . . .
C27 C 0.3638(3) 0.4721(3) 0.55804(15) 0.0237 1.0000 Uani . . . . . .
C28 C 0.0705(3) 0.5597(3) 0.61989(15) 0.0234 1.0000 Uani . . . . . .
C29 C 0.0189(3) 0.4665(3) 0.64455(18) 0.0325 1.0000 Uani . . . . . .
C30 C 0.1058(3) 0.5534(3) 0.54782(16) 0.0299 1.0000 Uani . . . . . .
C31 C -0.1686(2) 0.8915(2) 0.76433(14) 0.0175 1.0000 Uani . . . . . .
C32 C -0.1928(3) 0.9869(3) 0.80100(15) 0.0218 1.0000 Uani . . . . . .
C33 C -0.2856(3) 1.0703(3) 0.79921(16) 0.0256 1.0000 Uani . . . . . .
C34 C -0.3558(3) 1.0627(3) 0.76130(16) 0.0265 1.0000 Uani . . . . . .
C35 C -0.3285(3) 0.9711(3) 0.72314(15) 0.0235 1.0000 Uani . . . . . .
C36 C -0.2351(2) 0.8862(2) 0.72289(15) 0.0188 1.0000 Uani . . . . . .
C37 C -0.1181(3) 1.0040(3) 0.84081(16) 0.0270 1.0000 Uani . . . . . .
C38 C -0.4581(3) 1.1529(3) 0.76147(19) 0.0396 1.0000 Uani . . . . . .
C39 C -0.2103(3) 0.7941(3) 0.67537(15) 0.0249 1.0000 Uani . . . . . .
C40 C -0.1229(3) 0.7306(3) 0.89075(14) 0.0209 1.0000 Uani . . . . . .
C41 C -0.2368(3) 0.8135(3) 0.91832(17) 0.0313 1.0000 Uani . . . . . .
C42 C -0.1180(3) 0.6357(3) 0.93276(15) 0.0278 1.0000 Uani . . . . . .
C43 C -0.1869(3) 0.6316(2) 0.78912(15) 0.0213 1.0000 Uani . . . . . .
C44 C -0.3101(3) 0.6959(3) 0.81436(18) 0.0309 1.0000 Uani . . . . . .
C45 C -0.1786(3) 0.5183(3) 0.81184(17) 0.0276 1.0000 Uani . . . . . .
C46 C 0.0949(3) 0.4394(3) 0.80232(16) 0.0235 1.0000 Uani . . . . . .
C47 C 0.0922(3) 0.2403(3) 0.81799(18) 0.0311 1.0000 Uani . . . . . .
C48 C 0.0288(5) 0.2164(3) 0.7721(2) 0.0542 1.0000 Uani . . . . . .
C49 C 0.0307(4) 0.2279(3) 0.88553(18) 0.0427 1.0000 Uani . . . . . .
C50 C 0.2137(4) 0.1746(3) 0.7990(2) 0.0596 1.0000 Uani . . . . . .
C51 C 0.1376(3) 1.0114(2) 0.65676(14) 0.0201 1.0000 Uani . . . . . .
C52 C 0.2477(3) 1.0277(2) 0.63352(15) 0.0208 1.0000 Uani . . . . . .
C53 C 0.2697(3) 1.0974(3) 0.58646(15) 0.0236 1.0000 Uani . . . . . .
C54 C 0.1861(3) 1.1550(2) 0.56038(15) 0.0234 1.0000 Uani . . . . . .
C55 C 0.0772(3) 1.1435(2) 0.58564(15) 0.0245 1.0000 Uani . . . . . .
C56 C 0.0505(3) 1.0757(2) 0.63319(15) 0.0216 1.0000 Uani . . . . . .
C57 C 0.3417(3) 0.9668(3) 0.65913(16) 0.0259 1.0000 Uani . . . . . .
C58 C 0.2134(3) 1.2247(3) 0.50576(16) 0.0320 1.0000 Uani . . . . . .
C59 C -0.0712(3) 1.0725(3) 0.66001(17) 0.0289 1.0000 Uani . . . . . .
C60 C -0.3172(7) 0.5123(6) 0.6374(4) 0.0514(19) 0.703(13) Uiso . . P 1 2 .
C61 C -0.3454(7) 0.4255(7) 0.6140(4) 0.051(2) 0.703(13) Uiso . . P 1 2 .
C62 C -0.2539(8) 0.3301(7) 0.6255(4) 0.056(2) 0.703(13) Uiso . . P 1 2 .
C63 C -0.2513(8) 0.3678(7) 0.6927(4) 0.039(2) 0.703(13) Uiso D . P 1 2 .
C600 C -0.3514(15) 0.5023(12) 0.6593(8) 0.037(4) 0.297(13) Uiso . . P 1 1 .
C610 C -0.3588(13) 0.3978(12) 0.6200(7) 0.027(3) 0.297(13) Uiso . . P 1 1 .
C620 C -0.2803(13) 0.3189(11) 0.6397(7) 0.026(3) 0.297(13) Uiso . . P 1 1 .
C630 C -0.249(2) 0.3447(17) 0.6903(12) 0.052(7) 0.297(13) Uiso D . P 1 1 .
H31 H 0.4945 0.9120 0.8127 0.0242 1.0000 Uiso R . . . . .
H51 H 0.2063 1.0113 0.9524 0.0249 1.0000 Uiso R . . . . .
H71 H 0.3941 0.7647 0.7188 0.0311 1.0000 Uiso R . . . . .
H72 H 0.4877 0.7209 0.7510 0.0307 1.0000 Uiso R . . . . .
H73 H 0.4842 0.8260 0.7167 0.0306 1.0000 Uiso R . . . . .
H81 H 0.4939 1.0300 0.8956 0.0529 1.0000 Uiso R . . . . .
H82 H 0.4124 1.0198 0.9615 0.0529 1.0000 Uiso R . . . . .
H83 H 0.3779 1.1116 0.9201 0.0526 1.0000 Uiso R . . . . .
H91 H 0.0747 0.8701 0.9612 0.0326 1.0000 Uiso R . . . . .
H92 H 0.0298 0.9776 0.9333 0.0324 1.0000 Uiso R . . . . .
H93 H 0.0439 0.8705 0.8969 0.0339 1.0000 Uiso R . . . . .
H101 H 0.0913 0.6745 0.9233 0.0249 1.0000 Uiso R . . . . .
H111 H 0.2615 0.7360 0.9323 0.0403 1.0000 Uiso R . . . . .
H112 H 0.2989 0.6197 0.9538 0.0410 1.0000 Uiso R . . . . .
H113 H 0.1860 0.6959 0.9918 0.0408 1.0000 Uiso R . . . . .
H121 H 0.2448 0.4745 0.9220 0.0422 1.0000 Uiso R . . . . .
H122 H 0.1288 0.4860 0.9041 0.0420 1.0000 Uiso R . . . . .
H123 H 0.1294 0.5203 0.9731 0.0416 1.0000 Uiso R . . . . .
H131 H 0.3922 0.5871 0.7512 0.0235 1.0000 Uiso R . . . . .
H141 H 0.4374 0.6484 0.8433 0.0397 1.0000 Uiso R . . . . .
H142 H 0.4324 0.5349 0.8695 0.0397 1.0000 Uiso R . . . . .
H143 H 0.5230 0.5428 0.8066 0.0397 1.0000 Uiso R . . . . .
H151 H 0.3505 0.4100 0.8238 0.0384 1.0000 Uiso R . . . . .
H152 H 0.3239 0.4317 0.7576 0.0385 1.0000 Uiso R . . . . .
H153 H 0.4485 0.4055 0.7614 0.0386 1.0000 Uiso R . . . . .
H181 H 0.1635 0.9025 0.4816 0.0306 1.0000 Uiso R . . . . .
H201 H 0.4783 0.7808 0.4960 0.0280 1.0000 Uiso R . . . . .
H221 H 0.0163 0.8389 0.6214 0.0392 1.0000 Uiso R . . . . .
H222 H 0.0078 0.8897 0.5581 0.0398 1.0000 Uiso R . . . . .
H223 H 0.0201 0.7663 0.5636 0.0400 1.0000 Uiso R . . . . .
H231 H 0.4483 0.8748 0.3999 0.0612 1.0000 Uiso R . . . . .
H232 H 0.3263 0.9250 0.3954 0.0609 1.0000 Uiso R . . . . .
H233 H 0.3767 0.9816 0.4383 0.0613 1.0000 Uiso R . . . . .
H241 H 0.4896 0.7232 0.6028 0.0335 1.0000 Uiso R . . . . .
H242 H 0.4913 0.6151 0.5705 0.0326 1.0000 Uiso R . . . . .
H243 H 0.4071 0.6557 0.6369 0.0326 1.0000 Uiso R . . . . .
H251 H 0.3599 0.4925 0.6510 0.0209 1.0000 Uiso R . . . . .
H261 H 0.3683 0.3189 0.6419 0.0391 1.0000 Uiso R . . . . .
H262 H 0.2509 0.3650 0.6923 0.0381 1.0000 Uiso R . . . . .
H263 H 0.2564 0.3365 0.6215 0.0387 1.0000 Uiso R . . . . .
H271 H 0.4434 0.4345 0.5485 0.0357 1.0000 Uiso R . . . . .
H272 H 0.3284 0.4345 0.5345 0.0357 1.0000 Uiso R . . . . .
H273 H 0.3592 0.5432 0.5431 0.0357 1.0000 Uiso R . . . . .
H281 H 0.0083 0.6220 0.6327 0.0283 1.0000 Uiso R . . . . .
H291 H 0.0699 0.3996 0.6260 0.0485 1.0000 Uiso R . . . . .
H292 H 0.0020 0.4655 0.6902 0.0485 1.0000 Uiso R . . . . .
H293 H -0.0498 0.4730 0.6331 0.0491 1.0000 Uiso R . . . . .
H301 H 0.1511 0.4842 0.5308 0.0452 1.0000 Uiso R . . . . .
H302 H 0.1498 0.6045 0.5322 0.0446 1.0000 Uiso R . . . . .
H303 H 0.0377 0.5709 0.5333 0.0450 1.0000 Uiso R . . . . .
H331 H -0.2996 1.1335 0.8235 0.0304 1.0000 Uiso R . . . . .
H351 H -0.3733 0.9659 0.6964 0.0270 1.0000 Uiso R . . . . .
H371 H -0.0391 0.9894 0.8163 0.0408 1.0000 Uiso R . . . . .
H372 H -0.1232 0.9568 0.8761 0.0402 1.0000 Uiso R . . . . .
H373 H -0.1402 1.0762 0.8588 0.0407 1.0000 Uiso R . . . . .
H381 H -0.4387 1.1992 0.7296 0.0597 1.0000 Uiso R . . . . .
H382 H -0.4867 1.1926 0.8011 0.0593 1.0000 Uiso R . . . . .
H383 H -0.5160 1.1248 0.7537 0.0600 1.0000 Uiso R . . . . .
H391 H -0.2126 0.8225 0.6353 0.0362 1.0000 Uiso R . . . . .
H392 H -0.2677 0.7548 0.6871 0.0373 1.0000 Uiso R . . . . .
H393 H -0.1365 0.7471 0.6710 0.0368 1.0000 Uiso R . . . . .
H401 H -0.0645 0.7656 0.8957 0.0243 1.0000 Uiso R . . . . .
H411 H -0.2358 0.8471 0.9571 0.0469 1.0000 Uiso R . . . . .
H412 H -0.2496 0.8657 0.8884 0.0465 1.0000 Uiso R . . . . .
H413 H -0.2961 0.7770 0.9266 0.0471 1.0000 Uiso R . . . . .
H421 H -0.1855 0.6118 0.9391 0.0417 1.0000 Uiso R . . . . .
H422 H -0.1111 0.6572 0.9725 0.0419 1.0000 Uiso R . . . . .
H423 H -0.0545 0.5781 0.9129 0.0417 1.0000 Uiso R . . . . .
H431 H -0.1716 0.6275 0.7439 0.0260 1.0000 Uiso R . . . . .
H441 H -0.3375 0.6880 0.8584 0.0459 1.0000 Uiso R . . . . .
H442 H -0.3531 0.6719 0.7915 0.0458 1.0000 Uiso R . . . . .
H443 H -0.3151 0.7702 0.8086 0.0456 1.0000 Uiso R . . . . .
H451 H -0.1905 0.5183 0.8570 0.0407 1.0000 Uiso R . . . . .
H452 H -0.2352 0.4924 0.8004 0.0410 1.0000 Uiso R . . . . .
H453 H -0.1061 0.4710 0.7913 0.0406 1.0000 Uiso R . . . . .
H481 H 0.0306 0.1424 0.7712 0.0805 1.0000 Uiso R . . . . .
H482 H -0.0479 0.2583 0.7864 0.0811 1.0000 Uiso R . . . . .
H483 H 0.0635 0.2351 0.7306 0.0810 1.0000 Uiso R . . . . .
H491 H -0.0431 0.2755 0.8972 0.0641 1.0000 Uiso R . . . . .
H492 H 0.0733 0.2453 0.9124 0.0636 1.0000 Uiso R . . . . .
H493 H 0.0268 0.1553 0.8903 0.0639 1.0000 Uiso R . . . . .
H501 H 0.2524 0.1958 0.8279 0.0896 1.0000 Uiso R . . . . .
H502 H 0.2483 0.1881 0.7561 0.0894 1.0000 Uiso R . . . . .
H503 H 0.2159 0.1001 0.8019 0.0898 1.0000 Uiso R . . . . .
H531 H 0.3431 1.1042 0.5712 0.0283 1.0000 Uiso R . . . . .
H551 H 0.0189 1.1854 0.5703 0.0284 1.0000 Uiso R . . . . .
H571 H 0.3191 0.9722 0.7052 0.0386 1.0000 Uiso R . . . . .
H572 H 0.4068 0.9938 0.6449 0.0400 1.0000 Uiso R . . . . .
H573 H 0.3628 0.8919 0.6442 0.0397 1.0000 Uiso R . . . . .
H581 H 0.1450 1.2727 0.5025 0.0485 1.0000 Uiso R . . . . .
H582 H 0.2462 1.1821 0.4671 0.0484 1.0000 Uiso R . . . . .
H583 H 0.2643 1.2636 0.5105 0.0486 1.0000 Uiso R . . . . .
H591 H -0.1035 1.1200 0.6977 0.0432 1.0000 Uiso R . . . . .
H592 H -0.1112 1.0973 0.6282 0.0433 1.0000 Uiso R . . . . .
H593 H -0.0736 1.0007 0.6697 0.0429 1.0000 Uiso R . . . . .
H601 H -0.2557 0.5270 0.6043 0.0618 0.703(13) Uiso R . P 1 2 .
H602 H -0.3803 0.5759 0.6483 0.0622 0.703(13) Uiso R . P 1 2 .
H611 H -0.4214 0.4221 0.6388 0.0610 0.703(13) Uiso R . P 1 2 .
H612 H -0.3406 0.4296 0.5688 0.0612 0.703(13) Uiso R . P 1 2 .
H621 H -0.2738 0.2619 0.6260 0.0672 0.703(13) Uiso R . P 1 2 .
H622 H -0.1811 0.3259 0.5940 0.0669 0.703(13) Uiso R . P 1 2 .
H631 H -0.3069 0.3473 0.7270 0.0469 0.703(13) Uiso R . P 1 2 .
H632 H -0.1737 0.3428 0.6983 0.0470 0.703(13) Uiso R . P 1 2 .
H6001 H -0.4240 0.5539 0.6740 0.0451 0.297(13) Uiso R . P 1 1 .
H6002 H -0.2945 0.5368 0.6350 0.0450 0.297(13) Uiso R . P 1 1 .
H6101 H -0.3366 0.4031 0.5743 0.0331 0.297(13) Uiso R . P 1 1 .
H6102 H -0.4339 0.3853 0.6333 0.0332 0.297(13) Uiso R . P 1 1 .
H6201 H -0.2119 0.2960 0.6043 0.0323 0.297(13) Uiso R . P 1 1 .
H6202 H -0.3155 0.2599 0.6511 0.0321 0.297(13) Uiso R . P 1 1 .
H6301 H -0.1688 0.3460 0.6779 0.0629 0.297(13) Uiso R . P 1 1 .
H6302 H -0.2612 0.2946 0.7233 0.0631 0.297(13) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11383(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . Co1 . 3.0185(5) yes
Zr1 . P1 . 3.1042(8) yes
Zr1 . P2 . 3.0555(8) yes
Zr1 . P3 . 3.0898(8) yes
Zr1 . N1 . 2.213(2) yes
Zr1 . N2 . 2.166(2) yes
Zr1 . N3 . 2.211(2) yes
Zr1 . N5 . 1.891(2) yes
Co1 . P1 . 2.3100(8) yes
Co1 . P2 . 2.3336(9) yes
Co1 . P3 . 2.3145(8) yes
Co1 . C46 . 1.925(3) yes
P1 . N1 . 1.690(2) yes
P1 . C10 . 1.873(3) yes
P1 . C13 . 1.869(3) yes
P2 . N2 . 1.668(2) yes
P2 . C25 . 1.864(3) yes
P2 . C28 . 1.858(3) yes
P3 . N3 . 1.686(2) yes
P3 . C40 . 1.864(3) yes
P3 . C43 . 1.867(3) yes
O1 . C60 . 1.427(8) yes
O1 . C63 . 1.435(9) yes
O10 . C600 . 1.446(19) yes
O10 . C630 . 1.42(2) yes
N1 . C1 . 1.442(3) yes
N2 . C16 . 1.445(4) yes
N3 . C31 . 1.441(4) yes
N4 . C46 . 1.149(4) yes
N4 . C47 . 1.461(4) yes
N5 . C51 . 1.391(4) yes
C1 . C2 . 1.414(4) yes
C1 . C6 . 1.398(4) yes
C2 . C3 . 1.403(4) yes
C2 . C7 . 1.494(4) yes
C3 . C4 . 1.380(4) yes
C3 . H31 . 0.948 no
C4 . C5 . 1.385(4) yes
C4 . C8 . 1.507(4) yes
C5 . C6 . 1.398(4) yes
C5 . H51 . 0.945 no
C6 . C9 . 1.508(4) yes
C7 . H71 . 0.959 no
C7 . H72 . 0.934 no
C7 . H73 . 0.958 no
C8 . H81 . 0.950 no
C8 . H82 . 0.956 no
C8 . H83 . 0.952 no
C9 . H91 . 0.971 no
C9 . H92 . 0.951 no
C9 . H93 . 0.955 no
C10 . C11 . 1.541(4) yes
C10 . C12 . 1.537(4) yes
C10 . H101 . 0.997 no
C11 . H111 . 0.977 no
C11 . H112 . 0.946 no
C11 . H113 . 0.957 no
C12 . H121 . 0.965 no
C12 . H122 . 0.980 no
C12 . H123 . 0.962 no
C13 . C14 . 1.529(4) yes
C13 . C15 . 1.532(4) yes
C13 . H131 . 0.996 no
C14 . H141 . 0.982 no
C14 . H142 . 0.960 no
C14 . H143 . 0.969 no
C15 . H151 . 0.976 no
C15 . H152 . 0.965 no
C15 . H153 . 0.966 no
C16 . C17 . 1.416(4) yes
C16 . C21 . 1.400(4) yes
C17 . C18 . 1.389(4) yes
C17 . C22 . 1.494(4) yes
C18 . C19 . 1.380(5) yes
C18 . H181 . 0.936 no
C19 . C20 . 1.391(5) yes
C19 . C23 . 1.506(5) yes
C20 . C21 . 1.390(4) yes
C20 . H201 . 0.933 no
C21 . C24 . 1.503(4) yes
C22 . H221 . 0.958 no
C22 . H222 . 0.968 no
C22 . H223 . 0.961 no
C23 . H231 . 0.954 no
C23 . H232 . 0.958 no
C23 . H233 . 0.953 no
C24 . H241 . 0.955 no
C24 . H242 . 0.960 no
C24 . H243 . 0.965 no
C25 . C26 . 1.539(4) yes
C25 . C27 . 1.538(4) yes
C25 . H251 . 0.981 no
C26 . H261 . 0.969 no
C26 . H262 . 0.978 no
C26 . H263 . 0.953 no
C27 . H271 . 0.970 no
C27 . H272 . 0.970 no
C27 . H273 . 0.970 no
C28 . C29 . 1.538(5) yes
C28 . C30 . 1.521(5) yes
C28 . H281 . 0.960 no
C29 . H291 . 0.960 no
C29 . H292 . 0.968 no
C29 . H293 . 0.952 no
C30 . H301 . 0.953 no
C30 . H302 . 0.971 no
C30 . H303 . 0.973 no
C31 . C32 . 1.402(4) yes
C31 . C36 . 1.406(4) yes
C32 . C33 . 1.395(4) yes
C32 . C37 . 1.502(4) yes
C33 . C34 . 1.390(5) yes
C33 . H331 . 0.932 no
C34 . C35 . 1.373(5) yes
C34 . C38 . 1.514(4) yes
C35 . C36 . 1.401(4) yes
C35 . H351 . 0.932 no
C36 . C39 . 1.506(4) yes
C37 . H371 . 0.971 no
C37 . H372 . 0.982 no
C37 . H373 . 0.962 no
C38 . H381 . 0.941 no
C38 . H382 . 0.948 no
C38 . H383 . 0.948 no
C39 . H391 . 0.957 no
C39 . H392 . 0.966 no
C39 . H393 . 0.961 no
C40 . C41 . 1.541(4) yes
C40 . C42 . 1.531(4) yes
C40 . H401 . 0.985 no
C41 . H411 . 0.964 no
C41 . H412 . 0.955 no
C41 . H413 . 0.958 no
C42 . H421 . 0.953 no
C42 . H422 . 0.949 no
C42 . H423 . 0.956 no
C43 . C44 . 1.528(4) yes
C43 . C45 . 1.535(4) yes
C43 . H431 . 0.958 no
C44 . H441 . 0.950 no
C44 . H442 . 0.935 no
C44 . H443 . 0.958 no
C45 . H451 . 0.962 no
C45 . H452 . 0.952 no
C45 . H453 . 0.962 no
C47 . C48 . 1.520(6) yes
C47 . C49 . 1.506(5) yes
C47 . C50 . 1.509(5) yes
C48 . H481 . 0.953 no
C48 . H482 . 0.956 no
C48 . H483 . 0.959 no
C49 . H491 . 0.952 no
C49 . H492 . 0.960 no
C49 . H493 . 0.958 no
C50 . H501 . 0.975 no
C50 . H502 . 0.959 no
C50 . H503 . 0.962 no
C51 . C52 . 1.417(4) yes
C51 . C56 . 1.422(4) yes
C52 . C53 . 1.383(4) yes
C52 . C57 . 1.497(4) yes
C53 . C54 . 1.391(5) yes
C53 . H531 . 0.924 no
C54 . C55 . 1.384(5) yes
C54 . C58 . 1.513(4) yes
C55 . C56 . 1.385(4) yes
C55 . H551 . 0.941 no
C56 . C59 . 1.504(4) yes
C57 . H571 . 0.972 no
C57 . H572 . 0.950 no
C57 . H573 . 0.975 no
C58 . H581 . 0.953 no
C58 . H582 . 0.949 no
C58 . H583 . 0.935 no
C59 . H591 . 0.965 no
C59 . H592 . 0.977 no
C59 . H593 . 0.958 no
C60 . C61 . 1.400(11) yes
C60 . H601 . 0.967 no
C60 . H602 . 0.975 no
C61 . C62 . 1.544(11) yes
C61 . H611 . 0.980 no
C61 . H612 . 0.979 no
C62 . C63 . 1.568(12) yes
C62 . H621 . 0.975 no
C62 . H622 . 0.982 no
C63 . H631 . 0.968 no
C63 . H632 . 0.995 no
C600 . C610 . 1.64(2) yes
C600 . H6001 . 0.967 no
C600 . H6002 . 0.976 no
C610 . C620 . 1.39(2) yes
C610 . H6101 . 0.974 no
C610 . H6102 . 0.969 no
C620 . C630 . 1.35(3) yes
C620 . H6201 . 0.978 no
C620 . H6202 . 0.974 no
C630 . H6301 . 0.979 no
C630 . H6302 . 0.976 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 . P1 . 44.304(15) yes
Co1 . Zr1 . P2 . 45.184(17) yes
P1 . Zr1 . P2 . 76.03(2) yes
P1 . Zr1 . P3 . 72.91(2) yes
P2 . Zr1 . P3 . 76.04(2) yes
Co1 . Zr1 . N1 . 75.91(6) yes
P2 . Zr1 . N1 . 103.64(6) yes
P3 . Zr1 . N1 . 94.64(6) yes
Co1 . Zr1 . N2 . 76.45(6) yes
P1 . Zr1 . N2 . 96.80(6) yes
P3 . Zr1 . N2 . 105.09(6) yes
N1 . Zr1 . N2 . 113.73(9) yes
Co1 . Zr1 . N3 . 75.17(6) yes
P1 . Zr1 . N3 . 102.89(6) yes
P2 . Zr1 . N3 . 93.71(6) yes
N1 . Zr1 . N3 . 116.41(9) yes
Co1 . Zr1 . N5 . 172.60(7) yes
P1 . Zr1 . N5 . 140.57(7) yes
P2 . Zr1 . N5 . 127.56(8) yes
P3 . Zr1 . N5 . 137.51(7) yes
N1 . Zr1 . N5 . 109.57(9) yes
N2 . Zr1 . N3 . 112.48(9) yes
N2 . Zr1 . N5 . 96.56(10) yes
N3 . Zr1 . N5 . 105.84(10) yes
Zr1 . Co1 . P1 . 69.82(2) yes
Zr1 . Co1 . P2 . 68.25(2) yes
P1 . Co1 . P2 . 109.57(3) yes
Zr1 . Co1 . P3 . 69.38(2) yes
P1 . Co1 . P3 . 105.47(3) yes
P2 . Co1 . P3 . 109.04(3) yes
Zr1 . Co1 . C46 . 174.81(10) yes
P1 . Co1 . C46 . 106.65(10) yes
P2 . Co1 . C46 . 116.86(10) yes
P3 . Co1 . C46 . 108.65(10) yes
Co1 . P1 . Zr1 . 65.88(2) yes
Co1 . P1 . N1 . 109.16(9) yes
Co1 . P1 . C10 . 113.67(10) yes
Zr1 . P1 . C10 . 132.45(10) yes
N1 . P1 . C10 . 109.04(13) yes
Co1 . P1 . C13 . 109.58(10) yes
Zr1 . P1 . C13 . 120.01(10) yes
N1 . P1 . C13 . 110.14(13) yes
C10 . P1 . C13 . 105.17(14) yes
Co1 . P2 . Zr1 . 66.57(2) yes
Co1 . P2 . N2 . 108.80(9) yes
Co1 . P2 . C25 . 111.18(10) yes
Zr1 . P2 . C25 . 135.64(10) yes
N2 . P2 . C25 . 110.84(13) yes
Co1 . P2 . C28 . 110.75(11) yes
Zr1 . P2 . C28 . 116.08(10) yes
N2 . P2 . C28 . 109.11(13) yes
C25 . P2 . C28 . 106.13(14) yes
Co1 . P3 . Zr1 . 66.11(2) yes
Co1 . P3 . N3 . 107.77(8) yes
Co1 . P3 . C40 . 113.58(10) yes
Zr1 . P3 . C40 . 111.42(10) yes
N3 . P3 . C40 . 107.06(13) yes
Co1 . P3 . C43 . 111.53(10) yes
Zr1 . P3 . C43 . 140.61(11) yes
N3 . P3 . C43 . 111.60(13) yes
C40 . P3 . C43 . 105.26(14) yes
C60 . O1 . C63 . 108.8(5) yes
C600 . O10 . C630 . 109.3(14) yes
Zr1 . N1 . P1 . 104.55(11) yes
Zr1 . N1 . C1 . 130.57(18) yes
P1 . N1 . C1 . 124.78(19) yes
P2 . N2 . Zr1 . 104.91(12) yes
P2 . N2 . C16 . 130.5(2) yes
Zr1 . N2 . C16 . 123.80(18) yes
Zr1 . N3 . P3 . 104.07(11) yes
Zr1 . N3 . C31 . 129.00(18) yes
P3 . N3 . C31 . 126.41(19) yes
C46 . N4 . C47 . 173.7(3) yes
Zr1 . N5 . C51 . 161.9(2) yes
N1 . C1 . C2 . 120.8(3) yes
N1 . C1 . C6 . 121.0(2) yes
C2 . C1 . C6 . 118.2(2) yes
C1 . C2 . C3 . 119.2(3) yes
C1 . C2 . C7 . 122.9(3) yes
C3 . C2 . C7 . 117.9(3) yes
C2 . C3 . C4 . 122.7(3) yes
C2 . C3 . H31 . 118.0 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 117.3(3) yes
C3 . C4 . C8 . 121.3(3) yes
C5 . C4 . C8 . 121.3(3) yes
C4 . C5 . C6 . 122.0(3) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 118.3 no
C5 . C6 . C1 . 120.4(3) yes
C5 . C6 . C9 . 117.2(3) yes
C1 . C6 . C9 . 122.4(3) yes
C2 . C7 . H71 . 112.1 no
C2 . C7 . H72 . 110.2 no
H71 . C7 . H72 . 107.7 no
C2 . C7 . H73 . 110.9 no
H71 . C7 . H73 . 106.2 no
H72 . C7 . H73 . 109.7 no
C4 . C8 . H81 . 111.2 no
C4 . C8 . H82 . 109.9 no
H81 . C8 . H82 . 110.0 no
C4 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 108.5 no
H82 . C8 . H83 . 107.8 no
C6 . C9 . H91 . 108.9 no
C6 . C9 . H92 . 111.6 no
H91 . C9 . H92 . 108.3 no
C6 . C9 . H93 . 110.4 no
H91 . C9 . H93 . 108.4 no
H92 . C9 . H93 . 109.3 no
P1 . C10 . C11 . 119.5(2) yes
P1 . C10 . C12 . 112.8(2) yes
C11 . C10 . C12 . 107.4(3) yes
P1 . C10 . H101 . 103.4 no
C11 . C10 . H101 . 107.1 no
C12 . C10 . H101 . 105.5 no
C10 . C11 . H111 . 111.5 no
C10 . C11 . H112 . 109.8 no
H111 . C11 . H112 . 109.8 no
C10 . C11 . H113 . 108.8 no
H111 . C11 . H113 . 108.2 no
H112 . C11 . H113 . 108.7 no
C10 . C12 . H121 . 109.2 no
C10 . C12 . H122 . 111.1 no
H121 . C12 . H122 . 109.8 no
C10 . C12 . H123 . 108.9 no
H121 . C12 . H123 . 108.5 no
H122 . C12 . H123 . 109.3 no
P1 . C13 . C14 . 118.2(2) yes
P1 . C13 . C15 . 112.0(2) yes
C14 . C13 . C15 . 108.9(2) yes
P1 . C13 . H131 . 103.9 no
C14 . C13 . H131 . 106.4 no
C15 . C13 . H131 . 106.6 no
C13 . C14 . H141 . 111.6 no
C13 . C14 . H142 . 109.8 no
H141 . C14 . H142 . 109.3 no
C13 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 108.6 no
H142 . C14 . H143 . 108.0 no
C13 . C15 . H151 . 111.2 no
C13 . C15 . H152 . 111.1 no
H151 . C15 . H152 . 109.6 no
C13 . C15 . H153 . 109.6 no
H151 . C15 . H153 . 108.2 no
H152 . C15 . H153 . 107.0 no
N2 . C16 . C17 . 119.6(3) yes
N2 . C16 . C21 . 121.2(3) yes
C17 . C16 . C21 . 118.7(3) yes
C16 . C17 . C18 . 119.1(3) yes
C16 . C17 . C22 . 122.8(3) yes
C18 . C17 . C22 . 118.1(3) yes
C17 . C18 . C19 . 123.0(3) yes
C17 . C18 . H181 . 117.8 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 117.1(3) yes
C18 . C19 . C23 . 121.5(3) yes
C20 . C19 . C23 . 121.3(3) yes
C19 . C20 . C21 . 122.3(3) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 117.7 no
C16 . C21 . C20 . 119.8(3) yes
C16 . C21 . C24 . 123.0(3) yes
C20 . C21 . C24 . 117.2(3) yes
C17 . C22 . H221 . 110.3 no
C17 . C22 . H222 . 108.8 no
H221 . C22 . H222 . 107.5 no
C17 . C22 . H223 . 110.9 no
H221 . C22 . H223 . 109.7 no
H222 . C22 . H223 . 109.5 no
C19 . C23 . H231 . 110.1 no
C19 . C23 . H232 . 110.9 no
H231 . C23 . H232 . 108.2 no
C19 . C23 . H233 . 109.7 no
H231 . C23 . H233 . 109.8 no
H232 . C23 . H233 . 108.1 no
C21 . C24 . H241 . 108.5 no
C21 . C24 . H242 . 109.9 no
H241 . C24 . H242 . 109.8 no
C21 . C24 . H243 . 111.4 no
H241 . C24 . H243 . 108.7 no
H242 . C24 . H243 . 108.5 no
P2 . C25 . C26 . 112.8(2) yes
P2 . C25 . C27 . 117.1(2) yes
C26 . C25 . C27 . 108.7(2) yes
P2 . C25 . H251 . 104.6 no
C26 . C25 . H251 . 106.4 no
C27 . C25 . H251 . 106.5 no
C25 . C26 . H261 . 107.1 no
C25 . C26 . H262 . 111.6 no
H261 . C26 . H262 . 107.9 no
C25 . C26 . H263 . 111.5 no
H261 . C26 . H263 . 108.7 no
H262 . C26 . H263 . 109.8 no
C25 . C27 . H271 . 110.8 no
C25 . C27 . H272 . 110.8 no
H271 . C27 . H272 . 107.5 no
C25 . C27 . H273 . 111.0 no
H271 . C27 . H273 . 107.9 no
H272 . C27 . H273 . 108.7 no
P2 . C28 . C29 . 113.4(2) yes
P2 . C28 . C30 . 118.0(2) yes
C29 . C28 . C30 . 110.4(3) yes
P2 . C28 . H281 . 103.2 no
C29 . C28 . H281 . 104.4 no
C30 . C28 . H281 . 105.9 no
C28 . C29 . H291 . 110.5 no
C28 . C29 . H292 . 111.6 no
H291 . C29 . H292 . 108.9 no
C28 . C29 . H293 . 109.6 no
H291 . C29 . H293 . 107.8 no
H292 . C29 . H293 . 108.2 no
C28 . C30 . H301 . 111.6 no
C28 . C30 . H302 . 110.4 no
H301 . C30 . H302 . 107.9 no
C28 . C30 . H303 . 108.4 no
H301 . C30 . H303 . 110.0 no
H302 . C30 . H303 . 108.5 no
N3 . C31 . C32 . 119.8(3) yes
N3 . C31 . C36 . 122.0(3) yes
C32 . C31 . C36 . 118.0(3) yes
C31 . C32 . C33 . 120.1(3) yes
C31 . C32 . C37 . 121.5(3) yes
C33 . C32 . C37 . 118.3(3) yes
C32 . C33 . C34 . 121.9(3) yes
C32 . C33 . H331 . 118.8 no
C34 . C33 . H331 . 119.3 no
C33 . C34 . C35 . 117.7(3) yes
C33 . C34 . C38 . 121.1(3) yes
C35 . C34 . C38 . 121.2(3) yes
C34 . C35 . C36 . 122.0(3) yes
C34 . C35 . H351 . 118.6 no
C36 . C35 . H351 . 119.4 no
C31 . C36 . C35 . 120.0(3) yes
C31 . C36 . C39 . 123.7(3) yes
C35 . C36 . C39 . 116.3(3) yes
C32 . C37 . H371 . 111.6 no
C32 . C37 . H372 . 110.4 no
H371 . C37 . H372 . 108.0 no
C32 . C37 . H373 . 111.5 no
H371 . C37 . H373 . 107.8 no
H372 . C37 . H373 . 107.4 no
C34 . C38 . H381 . 110.5 no
C34 . C38 . H382 . 110.9 no
H381 . C38 . H382 . 108.7 no
C34 . C38 . H383 . 109.6 no
H381 . C38 . H383 . 108.4 no
H382 . C38 . H383 . 108.7 no
C36 . C39 . H391 . 108.0 no
C36 . C39 . H392 . 110.6 no
H391 . C39 . H392 . 107.8 no
C36 . C39 . H393 . 111.7 no
H391 . C39 . H393 . 108.7 no
H392 . C39 . H393 . 110.0 no
P3 . C40 . C41 . 118.9(2) yes
P3 . C40 . C42 . 114.2(2) yes
C41 . C40 . C42 . 108.4(3) yes
P3 . C40 . H401 . 102.0 no
C41 . C40 . H401 . 105.1 no
C42 . C40 . H401 . 107.0 no
C40 . C41 . H411 . 109.5 no
C40 . C41 . H412 . 110.1 no
H411 . C41 . H412 . 110.3 no
C40 . C41 . H413 . 108.1 no
H411 . C41 . H413 . 109.9 no
H412 . C41 . H413 . 108.9 no
C40 . C42 . H421 . 109.9 no
C40 . C42 . H422 . 109.0 no
H421 . C42 . H422 . 109.5 no
C40 . C42 . H423 . 110.0 no
H421 . C42 . H423 . 108.6 no
H422 . C42 . H423 . 109.8 no
P3 . C43 . C44 . 116.6(2) yes
P3 . C43 . C45 . 113.4(2) yes
C44 . C43 . C45 . 108.0(3) yes
P3 . C43 . H431 . 104.3 no
C44 . C43 . H431 . 105.8 no
C45 . C43 . H431 . 108.2 no
C43 . C44 . H441 . 110.5 no
C43 . C44 . H442 . 108.0 no
H441 . C44 . H442 . 111.1 no
C43 . C44 . H443 . 109.8 no
H441 . C44 . H443 . 107.8 no
H442 . C44 . H443 . 109.6 no
C43 . C45 . H451 . 111.1 no
C43 . C45 . H452 . 107.5 no
H451 . C45 . H452 . 109.9 no
C43 . C45 . H453 . 111.3 no
H451 . C45 . H453 . 109.4 no
H452 . C45 . H453 . 107.6 no
Co1 . C46 . N4 . 170.3(3) yes
N4 . C47 . C48 . 106.3(3) yes
N4 . C47 . C49 . 107.6(3) yes
C48 . C47 . C49 . 111.5(3) yes
N4 . C47 . C50 . 107.4(3) yes
C48 . C47 . C50 . 110.8(4) yes
C49 . C47 . C50 . 113.0(3) yes
C47 . C48 . H481 . 109.8 no
C47 . C48 . H482 . 108.2 no
H481 . C48 . H482 . 110.0 no
C47 . C48 . H483 . 109.6 no
H481 . C48 . H483 . 109.7 no
H482 . C48 . H483 . 109.6 no
C47 . C49 . H491 . 110.7 no
C47 . C49 . H492 . 108.0 no
H491 . C49 . H492 . 108.5 no
C47 . C49 . H493 . 109.2 no
H491 . C49 . H493 . 111.1 no
H492 . C49 . H493 . 109.1 no
C47 . C50 . H501 . 108.0 no
C47 . C50 . H502 . 108.5 no
H501 . C50 . H502 . 110.9 no
C47 . C50 . H503 . 109.9 no
H501 . C50 . H503 . 109.6 no
H502 . C50 . H503 . 109.9 no
N5 . C51 . C52 . 120.4(3) yes
N5 . C51 . C56 . 122.7(3) yes
C52 . C51 . C56 . 116.9(3) yes
C51 . C52 . C53 . 120.7(3) yes
C51 . C52 . C57 . 119.4(3) yes
C53 . C52 . C57 . 119.9(3) yes
C52 . C53 . C54 . 122.3(3) yes
C52 . C53 . H531 . 118.6 no
C54 . C53 . H531 . 119.1 no
C53 . C54 . C55 . 116.9(3) yes
C53 . C54 . C58 . 121.5(3) yes
C55 . C54 . C58 . 121.5(3) yes
C54 . C55 . C56 . 122.9(3) yes
C54 . C55 . H551 . 117.8 no
C56 . C55 . H551 . 119.2 no
C51 . C56 . C55 . 120.0(3) yes
C51 . C56 . C59 . 120.8(3) yes
C55 . C56 . C59 . 119.2(3) yes
C52 . C57 . H571 . 111.0 no
C52 . C57 . H572 . 110.4 no
H571 . C57 . H572 . 108.1 no
C52 . C57 . H573 . 110.0 no
H571 . C57 . H573 . 109.3 no
H572 . C57 . H573 . 107.9 no
C54 . C58 . H581 . 109.2 no
C54 . C58 . H582 . 110.1 no
H581 . C58 . H582 . 107.7 no
C54 . C58 . H583 . 112.4 no
H581 . C58 . H583 . 109.3 no
H582 . C58 . H583 . 108.0 no
C56 . C59 . H591 . 108.4 no
C56 . C59 . H592 . 107.7 no
H591 . C59 . H592 . 109.8 no
C56 . C59 . H593 . 108.9 no
H591 . C59 . H593 . 110.8 no
H592 . C59 . H593 . 111.2 no
O1 . C60 . C61 . 108.0(6) yes
O1 . C60 . H601 . 111.6 no
C61 . C60 . H601 . 106.4 no
O1 . C60 . H602 . 108.4 no
C61 . C60 . H602 . 113.0 no
H601 . C60 . H602 . 109.5 no
C60 . C61 . C62 . 102.1(7) yes
C60 . C61 . H611 . 109.5 no
C62 . C61 . H611 . 111.0 no
C60 . C61 . H612 . 111.5 no
C62 . C61 . H612 . 111.1 no
H611 . C61 . H612 . 111.3 no
C61 . C62 . C63 . 99.1(6) yes
C61 . C62 . H621 . 114.0 no
C63 . C62 . H621 . 111.9 no
C61 . C62 . H622 . 109.9 no
C63 . C62 . H622 . 110.9 no
H621 . C62 . H622 . 110.5 no
C62 . C63 . O1 . 104.1(7) yes
C62 . C63 . H631 . 113.3 no
O1 . C63 . H631 . 107.1 no
C62 . C63 . H632 . 110.8 no
O1 . C63 . H632 . 110.1 no
H631 . C63 . H632 . 111.1 no
O10 . C600 . C610 . 98.0(11) yes
O10 . C600 . H6001 . 110.2 no
C610 . C600 . H6001 . 112.6 no
O10 . C600 . H6002 . 113.0 no
C610 . C600 . H6002 . 112.5 no
H6001 . C600 . H6002 . 110.1 no
C600 . C610 . C620 . 99.4(11) yes
C600 . C610 . H6101 . 112.8 no
C620 . C610 . H6101 . 111.9 no
C600 . C610 . H6102 . 111.6 no
C620 . C610 . H6102 . 111.2 no
H6101 . C610 . H6102 . 109.8 no
C610 . C620 . C630 . 116.9(14) yes
C610 . C620 . H6201 . 108.5 no
C630 . C620 . H6201 . 108.0 no
C610 . C620 . H6202 . 106.4 no
C630 . C620 . H6202 . 106.7 no
H6201 . C620 . H6202 . 110.2 no
O10 . C630 . C620 . 104.3(17) yes
O10 . C630 . H6301 . 110.9 no
C620 . C630 . H6301 . 110.5 no
O10 . C630 . H6302 . 110.3 no
C620 . C630 . H6302 . 111.3 no
H6301 . C630 . H6302 . 109.5 no


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 314 62 ' '
_platon_squeeze_details          
;
During the structure solution, electron density difference maps 
revealed that there were likely two molecules of solvent in the 
asymmetric unit. From history, the remaining solvate was likely 
tetrahydrofuran(THF). One of the molecules of THF was in a volume 
of 314 Å3 per unit cell (9.4%).  It appeared that the cavity 
areas contained about two THF molecules, located near the center 
of symmetry at (0.500, 0.500, 0) as shown in the ac projection 
below.  Modeling this THF molecule with or without restraints 
was unsuccessful, as was step by step acquisition of peaks 
using successive electron density difference maps.  Thus, the 
structure factors were modified using the PLATON SQUEEZE technique.  
PLATON reported a total electron density of 62 e- per unit cell, 
likely representing about two THF molecules, consistent with our 
earlier observations.  Use of the SQUEEZE technique resulted 
in a decrease of ca. 3.8 % in R.   
;
####################################################################### 
# 
# 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 1470013'
_audit_update_record             
;
2016-03-22 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2014-10-20
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'JK_743_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   19.1053(5)
_cell_length_b                   11.8605(3)
_cell_length_c                   28.6132(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.5530(10)
_cell_angle_gamma                90
_cell_volume                     6477.27(16)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C64 H109 Co1 N5 O1 P3 Zr1 
# Dc =      1.24 Fooo =   2592.00 Mu =      5.34 M =   1207.68
# Found Formula = C64 H109 Co1 N5 O1 P3 Zr1 
# Dc =      1.24 FOOO =   2592.00 Mu =      5.34 M =   1207.68

_chemical_formula_sum            'C64 H109 Co1 N5 O1 P3 Zr1'
_chemical_formula_moiety         'C64 H109 Co1 N5 O1 P3 Zr1'
_chemical_compound_source        ?
_chemical_formula_weight         1207.68


_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      3
_cell_measurement_theta_max      27
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.500

_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2592.001
_exptl_absorpt_coefficient_mu    0.534

# Sheldrick geometric approximatio 0.92 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            77818
_reflns_number_total             14177
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14177 
# Theoretical number of reflections is about 28463 


_diffrn_reflns_theta_min         1.818
_diffrn_reflns_theta_max         27.061
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        27.061
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.73
_refine_diff_density_max         0.60


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         14177
_refine_ls_number_restraints     0
_refine_ls_number_parameters     749
_oxford_refine_ls_R_factor_ref   0.0492
_refine_ls_wR_factor_ref         0.0816
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0041066
_refine_ls_shift/su_mean         0.0000633


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14177
_refine_ls_R_factor_all          0.0492
_refine_ls_wR_factor_all         0.0816

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10974
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_gt          0.0669

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 5.72P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zr1 Zr 0.217590(10) 0.719677(17) 0.632429(7) 0.0120 1.0000 Uani . . . . . .
Co1 Co 0.284380(15) 0.67187(2) 0.716580(10) 0.0146 1.0000 Uani . . . . . .
P1 P 0.35505(3) 0.79846(5) 0.681835(19) 0.0151 1.0000 Uani . . . . . .
P2 P 0.28629(3) 0.51108(5) 0.673122(19) 0.0158 1.0000 Uani . . . . . .
P3 P 0.15831(3) 0.75660(5) 0.544467(19) 0.0176 1.0000 Uani . . . . . .
O1 O 0.62645(12) 0.5240(2) 0.59497(8) 0.0549 1.0000 Uani . . . . . .
N1 N 0.31480(9) 0.82075(15) 0.62874(6) 0.0148 1.0000 Uani . . . . . .
N2 N 0.23296(9) 0.53750(15) 0.62570(6) 0.0154 1.0000 Uani . . . . . .
N3 N 0.12203(9) 0.77751(16) 0.59624(6) 0.0170 1.0000 Uani . . . . . .
N4 N 0.35058(10) 0.62606(17) 0.81311(6) 0.0223 1.0000 Uani . . . . . .
N5 N 0.19245(9) 0.73964(15) 0.69741(6) 0.0169 1.0000 Uani . . . . . .
C1 C 0.33328(11) 0.90484(18) 0.59509(7) 0.0159 1.0000 Uani . . . . . .
C2 C 0.38145(12) 0.88217(19) 0.56043(8) 0.0204 1.0000 Uani . . . . . .
C3 C 0.39881(12) 0.9660(2) 0.52899(8) 0.0239 1.0000 Uani . . . . . .
C4 C 0.36904(13) 1.0720(2) 0.52905(8) 0.0255 1.0000 Uani . . . . . .
C5 C 0.31902(12) 1.0920(2) 0.56172(8) 0.0239 1.0000 Uani . . . . . .
C6 C 0.30141(11) 1.01235(19) 0.59471(7) 0.0187 1.0000 Uani . . . . . .
C7 C 0.41621(13) 0.7692(2) 0.55503(9) 0.0282 1.0000 Uani . . . . . .
C8 C 0.38949(16) 1.1626(2) 0.49520(10) 0.0403 1.0000 Uani . . . . . .
C9 C 0.24916(12) 1.0476(2) 0.62990(8) 0.0264 1.0000 Uani . . . . . .
C10 C 0.35500(12) 0.93436(19) 0.71493(8) 0.0203 1.0000 Uani . . . . . .
C11 C 0.40032(13) 1.0314(2) 0.69757(9) 0.0266 1.0000 Uani . . . . . .
C12 C 0.36981(15) 0.9195(2) 0.76746(8) 0.0336 1.0000 Uani . . . . . .
C13 C 0.44922(11) 0.76145(19) 0.67540(8) 0.0201 1.0000 Uani . . . . . .
C14 C 0.49786(12) 0.8445(2) 0.65161(9) 0.0282 1.0000 Uani . . . . . .
C15 C 0.48454(12) 0.7262(2) 0.72223(8) 0.0288 1.0000 Uani . . . . . .
C16 C 0.21795(11) 0.46116(18) 0.58752(7) 0.0172 1.0000 Uani . . . . . .
C17 C 0.16517(12) 0.37814(19) 0.58847(8) 0.0212 1.0000 Uani . . . . . .
C18 C 0.15495(13) 0.3054(2) 0.55029(9) 0.0287 1.0000 Uani . . . . . .
C19 C 0.19362(14) 0.3115(2) 0.51091(9) 0.0326 1.0000 Uani . . . . . .
C20 C 0.24303(13) 0.3956(2) 0.50943(8) 0.0285 1.0000 Uani . . . . . .
C21 C 0.25571(11) 0.47035(19) 0.54620(8) 0.0198 1.0000 Uani . . . . . .
C22 C 0.11721(12) 0.3630(2) 0.62801(9) 0.0298 1.0000 Uani . . . . . .
C23 C 0.18317(19) 0.2286(3) 0.47110(11) 0.0546 1.0000 Uani . . . . . .
C24 C 0.31127(12) 0.5573(2) 0.54026(8) 0.0242 1.0000 Uani . . . . . .
C25 C 0.36964(12) 0.45459(19) 0.65087(8) 0.0216 1.0000 Uani . . . . . .
C26 C 0.36447(13) 0.3400(2) 0.62633(9) 0.0303 1.0000 Uani . . . . . .
C27 C 0.43058(13) 0.4540(2) 0.68750(9) 0.0299 1.0000 Uani . . . . . .
C28 C 0.24915(13) 0.3906(2) 0.70567(8) 0.0249 1.0000 Uani . . . . . .
C29 C 0.18675(14) 0.4334(2) 0.73193(9) 0.0324 1.0000 Uani . . . . . .
C30 C 0.30103(15) 0.3341(2) 0.74077(9) 0.0368 1.0000 Uani . . . . . .
C31 C 0.05064(11) 0.8053(2) 0.60569(7) 0.0192 1.0000 Uani . . . . . .
C32 C 0.02760(12) 0.9174(2) 0.60884(8) 0.0222 1.0000 Uani . . . . . .
C33 C -0.04075(12) 0.9390(2) 0.62127(8) 0.0274 1.0000 Uani . . . . . .
C34 C -0.08735(12) 0.8550(2) 0.63102(8) 0.0282 1.0000 Uani . . . . . .
C35 C -0.06383(13) 0.7452(2) 0.62831(9) 0.0326 1.0000 Uani . . . . . .
C36 C 0.00388(12) 0.7187(2) 0.61601(9) 0.0270 1.0000 Uani . . . . . .
C37 C 0.07350(14) 1.0174(2) 0.60138(10) 0.0366 1.0000 Uani . . . . . .
C38 C -0.16120(13) 0.8831(3) 0.64348(9) 0.0409 1.0000 Uani . . . . . .
C39 C 0.02687(14) 0.5978(2) 0.61626(11) 0.0431 1.0000 Uani . . . . . .
C40 C 0.16006(12) 0.8894(2) 0.51048(8) 0.0244 1.0000 Uani . . . . . .
C41 C 0.09104(14) 0.9288(2) 0.48719(10) 0.0373 1.0000 Uani . . . . . .
C42 C 0.21837(14) 0.8882(2) 0.47568(9) 0.0353 1.0000 Uani . . . . . .
C43 C 0.10799(13) 0.6511(2) 0.50821(8) 0.0272 1.0000 Uani . . . . . .
C44 C 0.02933(13) 0.6709(2) 0.49785(10) 0.0362 1.0000 Uani . . . . . .
C45 C 0.14384(15) 0.6257(2) 0.46257(9) 0.0374 1.0000 Uani . . . . . .
C46 C 0.32953(11) 0.63701(19) 0.77457(8) 0.0190 1.0000 Uani . . . . . .
C47 C 0.36876(12) 0.6362(2) 0.86308(7) 0.0211 1.0000 Uani . . . . . .
C48 C 0.34882(14) 0.5265(2) 0.88641(9) 0.0321 1.0000 Uani . . . . . .
C49 C 0.32735(14) 0.7351(2) 0.88162(9) 0.0326 1.0000 Uani . . . . . .
C50 C 0.44716(13) 0.6575(2) 0.86860(9) 0.0324 1.0000 Uani . . . . . .
C51 C 0.14688(11) 0.7803(2) 0.73357(7) 0.0214 1.0000 Uani . . . . . .
C52 C 0.1867(3) 0.7968(7) 0.78147(17) 0.0280 0.534(8) Uani . . P 1 2 .
C53 C 0.1252(4) 0.9090(7) 0.7191(3) 0.0274 0.534(8) Uani . . P 1 2 .
C54 C 0.0834(7) 0.7193(12) 0.7383(4) 0.0380 0.534(8) Uani . . P 1 2 .
C55 C 0.1392(4) 0.8480(9) 0.8177(2) 0.0360 0.534(8) Uani . . P 1 2 .
C56 C 0.1169(3) 0.9656(7) 0.8022(3) 0.0428 0.534(8) Uani . . P 1 2 .
C57 C 0.0768(5) 0.9581(8) 0.7549(3) 0.0384 0.534(8) Uani . . P 1 2 .
C58 C 0.01461(14) 0.8891(3) 0.75981(10) 0.0393 1.0000 Uani . . . . . .
C59 C 0.0346(6) 0.7678(12) 0.7748(4) 0.0428 0.534(8) Uani . . P 1 2 .
C60 C 0.0755(5) 0.7738(7) 0.8223(2) 0.0424 0.534(8) Uani . . P 1 2 .
C61 C 0.52575(18) 0.4444(3) 0.55781(13) 0.0639 1.0000 Uani . . . . . .
C62 C 0.55783(18) 0.5483(3) 0.57798(13) 0.0627 1.0000 Uani . . . . . .
C64 C 0.65997(19) 0.6162(3) 0.61811(13) 0.0608 1.0000 Uani . . . . . .
C65 C 0.73181(19) 0.5808(3) 0.63429(13) 0.0668 1.0000 Uani . . . . . .
C520 C 0.1690(3) 0.7289(8) 0.78291(19) 0.0285 0.466(8) Uani . . P 1 1 .
C530 C 0.1414(5) 0.8986(8) 0.7365(3) 0.0304 0.466(8) Uani . . P 1 1 .
C540 C 0.0706(6) 0.7233(13) 0.7233(4) 0.0215 0.466(8) Uani . . P 1 1 .
C550 C 0.1177(5) 0.7650(9) 0.8200(2) 0.0350 0.466(8) Uani . . P 1 1 .
C560 C 0.1150(4) 0.8918(10) 0.8211(3) 0.0382 0.466(8) Uani . . P 1 1 .
C570 C 0.0903(5) 0.9396(8) 0.7746(4) 0.0348 0.466(8) Uani . . P 1 1 .
C590 C 0.0193(6) 0.7633(11) 0.7600(4) 0.0249 0.466(8) Uani . . P 1 1 .
C600 C 0.0446(4) 0.7190(7) 0.8077(3) 0.0328 0.466(8) Uani . . P 1 1 .
H31 H 0.4326 0.9495 0.5068 0.0293 1.0000 Uiso R . . . . .
H51 H 0.2970 1.1601 0.5618 0.0289 1.0000 Uiso R . . . . .
H71 H 0.4663 0.7793 0.5556 0.0423 1.0000 Uiso R . . . . .
H72 H 0.4051 0.7208 0.5798 0.0412 1.0000 Uiso R . . . . .
H73 H 0.4003 0.7376 0.5256 0.0420 1.0000 Uiso R . . . . .
H81 H 0.3499 1.1886 0.4778 0.0610 1.0000 Uiso R . . . . .
H82 H 0.4111 1.2218 0.5107 0.0613 1.0000 Uiso R . . . . .
H83 H 0.4208 1.1335 0.4732 0.0603 1.0000 Uiso R . . . . .
H91 H 0.2150 1.0988 0.6157 0.0395 1.0000 Uiso R . . . . .
H92 H 0.2730 1.0851 0.6559 0.0396 1.0000 Uiso R . . . . .
H93 H 0.2249 0.9856 0.6418 0.0392 1.0000 Uiso R . . . . .
H101 H 0.3076 0.9590 0.7111 0.0237 1.0000 Uiso R . . . . .
H111 H 0.3846 1.1001 0.7108 0.0398 1.0000 Uiso R . . . . .
H112 H 0.4488 1.0198 0.7084 0.0391 1.0000 Uiso R . . . . .
H113 H 0.3976 1.0380 0.6643 0.0388 1.0000 Uiso R . . . . .
H121 H 0.3627 0.9896 0.7839 0.0488 1.0000 Uiso R . . . . .
H122 H 0.4178 0.8961 0.7743 0.0504 1.0000 Uiso R . . . . .
H123 H 0.3397 0.8645 0.7804 0.0503 1.0000 Uiso R . . . . .
H131 H 0.4463 0.6950 0.6569 0.0244 1.0000 Uiso R . . . . .
H141 H 0.5371 0.8050 0.6393 0.0412 1.0000 Uiso R . . . . .
H142 H 0.5171 0.8975 0.6746 0.0415 1.0000 Uiso R . . . . .
H143 H 0.4748 0.8877 0.6269 0.0410 1.0000 Uiso R . . . . .
H151 H 0.5274 0.6848 0.7173 0.0429 1.0000 Uiso R . . . . .
H152 H 0.4974 0.7921 0.7400 0.0427 1.0000 Uiso R . . . . .
H153 H 0.4547 0.6800 0.7409 0.0425 1.0000 Uiso R . . . . .
H181 H 0.1200 0.2501 0.5518 0.0340 1.0000 Uiso R . . . . .
H201 H 0.2682 0.4017 0.4820 0.0342 1.0000 Uiso R . . . . .
H221 H 0.0689 0.3573 0.6152 0.0447 1.0000 Uiso R . . . . .
H222 H 0.1284 0.2946 0.6453 0.0451 1.0000 Uiso R . . . . .
H223 H 0.1185 0.4254 0.6491 0.0438 1.0000 Uiso R . . . . .
H231 H 0.1974 0.2586 0.4422 0.0826 1.0000 Uiso R . . . . .
H232 H 0.2073 0.1603 0.4778 0.0821 1.0000 Uiso R . . . . .
H233 H 0.1349 0.2104 0.4673 0.0820 1.0000 Uiso R . . . . .
H241 H 0.3148 0.5746 0.5071 0.0376 1.0000 Uiso R . . . . .
H242 H 0.3563 0.5292 0.5508 0.0366 1.0000 Uiso R . . . . .
H243 H 0.3012 0.6247 0.5561 0.0376 1.0000 Uiso R . . . . .
H251 H 0.3812 0.5106 0.6280 0.0248 1.0000 Uiso R . . . . .
H261 H 0.4093 0.3200 0.6146 0.0454 1.0000 Uiso R . . . . .
H262 H 0.3510 0.2812 0.6478 0.0450 1.0000 Uiso R . . . . .
H263 H 0.3304 0.3406 0.6009 0.0449 1.0000 Uiso R . . . . .
H271 H 0.4757 0.4596 0.6733 0.0449 1.0000 Uiso R . . . . .
H272 H 0.4281 0.5166 0.7089 0.0449 1.0000 Uiso R . . . . .
H273 H 0.4309 0.3854 0.7058 0.0449 1.0000 Uiso R . . . . .
H281 H 0.2338 0.3321 0.6834 0.0298 1.0000 Uiso R . . . . .
H291 H 0.1574 0.3707 0.7409 0.0484 1.0000 Uiso R . . . . .
H292 H 0.2042 0.4704 0.7603 0.0486 1.0000 Uiso R . . . . .
H293 H 0.1582 0.4851 0.7138 0.0483 1.0000 Uiso R . . . . .
H301 H 0.2761 0.2791 0.7588 0.0550 1.0000 Uiso R . . . . .
H302 H 0.3209 0.3885 0.7626 0.0543 1.0000 Uiso R . . . . .
H303 H 0.3391 0.2954 0.7256 0.0545 1.0000 Uiso R . . . . .
H331 H -0.0551 1.0131 0.6230 0.0330 1.0000 Uiso R . . . . .
H351 H -0.0947 0.6856 0.6336 0.0394 1.0000 Uiso R . . . . .
H371 H 0.0736 1.0659 0.6271 0.0552 1.0000 Uiso R . . . . .
H372 H 0.1204 0.9954 0.5965 0.0551 1.0000 Uiso R . . . . .
H373 H 0.0571 1.0596 0.5743 0.0566 1.0000 Uiso R . . . . .
H381 H -0.1792 0.8298 0.6648 0.0611 1.0000 Uiso R . . . . .
H382 H -0.1655 0.9574 0.6565 0.0611 1.0000 Uiso R . . . . .
H383 H -0.1921 0.8821 0.6160 0.0612 1.0000 Uiso R . . . . .
H391 H -0.0078 0.5497 0.6265 0.0665 1.0000 Uiso R . . . . .
H392 H 0.0661 0.5878 0.6354 0.0661 1.0000 Uiso R . . . . .
H393 H 0.0397 0.5725 0.5865 0.0662 1.0000 Uiso R . . . . .
H401 H 0.1736 0.9457 0.5330 0.0281 1.0000 Uiso R . . . . .
H411 H 0.0946 1.0069 0.4775 0.0553 1.0000 Uiso R . . . . .
H412 H 0.0518 0.9227 0.5081 0.0554 1.0000 Uiso R . . . . .
H413 H 0.0803 0.8850 0.4595 0.0562 1.0000 Uiso R . . . . .
H421 H 0.2245 0.9624 0.4628 0.0526 1.0000 Uiso R . . . . .
H422 H 0.2615 0.8646 0.4903 0.0529 1.0000 Uiso R . . . . .
H423 H 0.2063 0.8366 0.4502 0.0529 1.0000 Uiso R . . . . .
H431 H 0.1120 0.5839 0.5270 0.0318 1.0000 Uiso R . . . . .
H441 H 0.0067 0.6035 0.4867 0.0537 1.0000 Uiso R . . . . .
H442 H 0.0061 0.6971 0.5250 0.0537 1.0000 Uiso R . . . . .
H443 H 0.0226 0.7271 0.4737 0.0530 1.0000 Uiso R . . . . .
H451 H 0.1247 0.5560 0.4494 0.0553 1.0000 Uiso R . . . . .
H452 H 0.1938 0.6195 0.4673 0.0553 1.0000 Uiso R . . . . .
H453 H 0.1336 0.6863 0.4404 0.0551 1.0000 Uiso R . . . . .
H481 H 0.3578 0.5313 0.9192 0.0470 1.0000 Uiso R . . . . .
H482 H 0.2995 0.5151 0.8800 0.0477 1.0000 Uiso R . . . . .
H483 H 0.3742 0.4645 0.8740 0.0465 1.0000 Uiso R . . . . .
H491 H 0.3367 0.7413 0.9147 0.0480 1.0000 Uiso R . . . . .
H492 H 0.3412 0.8028 0.8669 0.0492 1.0000 Uiso R . . . . .
H493 H 0.2773 0.7226 0.8753 0.0482 1.0000 Uiso R . . . . .
H501 H 0.4605 0.6627 0.9008 0.0485 1.0000 Uiso R . . . . .
H502 H 0.4583 0.7263 0.8529 0.0486 1.0000 Uiso R . . . . .
H503 H 0.4721 0.5962 0.8546 0.0488 1.0000 Uiso R . . . . .
H521 H 0.2274 0.8451 0.7782 0.0331 0.534(8) Uiso R . P 1 2 .
H522 H 0.2035 0.7234 0.7929 0.0331 0.534(8) Uiso R . P 1 2 .
H531 H 0.1669 0.9555 0.7182 0.0328 0.534(8) Uiso R . P 1 2 .
H532 H 0.1013 0.9084 0.6884 0.0333 0.534(8) Uiso R . P 1 2 .
H541 H 0.0966 0.6432 0.7485 0.0446 0.534(8) Uiso R . P 1 2 .
H542 H 0.0586 0.7160 0.7080 0.0450 0.534(8) Uiso R . P 1 2 .
H551 H 0.1654 0.8531 0.8478 0.0429 0.534(8) Uiso R . P 1 2 .
H561 H 0.0877 0.9977 0.8257 0.0509 0.534(8) Uiso R . P 1 2 .
H562 H 0.1586 1.0131 0.7997 0.0509 0.534(8) Uiso R . P 1 2 .
H571 H 0.0631 1.0342 0.7452 0.0461 0.534(8) Uiso R . P 1 2 .
H581 H -0.0144 0.9220 0.7836 0.0468 0.534(8) Uiso R . P 1 2 .
H582 H -0.0119 0.8869 0.7300 0.0474 0.534(8) Uiso R . P 1 2 .
H583 H -0.0190 0.9128 0.7826 0.0468 0.466(8) Uiso R . P 1 1 .
H584 H -0.0005 0.9179 0.7291 0.0471 0.466(8) Uiso R . P 1 1 .
H591 H -0.0065 0.7204 0.7771 0.0520 0.534(8) Uiso R . P 1 2 .
H601 H 0.0457 0.8047 0.8458 0.0508 0.534(8) Uiso R . P 1 2 .
H602 H 0.0907 0.6983 0.8322 0.0511 0.534(8) Uiso R . P 1 2 .
H611 H 0.4788 0.4587 0.5467 0.0959 1.0000 Uiso R . . . . .
H612 H 0.5246 0.3866 0.5821 0.0959 1.0000 Uiso R . . . . .
H613 H 0.5522 0.4147 0.5323 0.0959 1.0000 Uiso R . . . . .
H621 H 0.5333 0.5757 0.6056 0.0752 1.0000 Uiso R . . . . .
H622 H 0.5592 0.6079 0.5549 0.0750 1.0000 Uiso R . . . . .
H641 H 0.6328 0.6395 0.6446 0.0732 1.0000 Uiso R . . . . .
H642 H 0.6628 0.6803 0.5970 0.0727 1.0000 Uiso R . . . . .
H651 H 0.7555 0.6423 0.6508 0.0994 1.0000 Uiso R . . . . .
H652 H 0.7291 0.5173 0.6556 0.0993 1.0000 Uiso R . . . . .
H653 H 0.7592 0.5592 0.6081 0.0993 1.0000 Uiso R . . . . .
H5201 H 0.2158 0.7581 0.7923 0.0339 0.466(8) Uiso R . P 1 1 .
H5202 H 0.1714 0.6469 0.7815 0.0339 0.466(8) Uiso R . P 1 1 .
H5301 H 0.1878 0.9293 0.7449 0.0370 0.466(8) Uiso R . P 1 1 .
H5302 H 0.1251 0.9279 0.7063 0.0368 0.466(8) Uiso R . P 1 1 .
H5401 H 0.0741 0.6418 0.7233 0.0256 0.466(8) Uiso R . P 1 1 .
H5402 H 0.0535 0.7501 0.6925 0.0260 0.466(8) Uiso R . P 1 1 .
H5501 H 0.1344 0.7357 0.8508 0.0419 0.466(8) Uiso R . P 1 1 .
H5601 H 0.0835 0.9163 0.8448 0.0461 0.466(8) Uiso R . P 1 1 .
H5602 H 0.1622 0.9200 0.8294 0.0461 0.466(8) Uiso R . P 1 1 .
H5701 H 0.0889 1.0219 0.7753 0.0421 0.466(8) Uiso R . P 1 1 .
H5901 H -0.0272 0.7333 0.7517 0.0296 0.466(8) Uiso R . P 1 1 .
H6001 H 0.0130 0.7431 0.8314 0.0389 0.466(8) Uiso R . P 1 1 .
H6002 H 0.0462 0.6376 0.8069 0.0390 0.466(8) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.084363(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . Co1 . 2.7338(3) yes
Zr1 . P1 . 3.0721(6) yes
Zr1 . P2 . 3.0106(6) yes
Zr1 . P3 . 2.7487(6) yes
Zr1 . N1 . 2.2170(17) yes
Zr1 . N2 . 2.1902(18) yes
Zr1 . N3 . 2.1695(17) yes
Zr1 . N5 . 1.9553(17) yes
Co1 . P1 . 2.2771(6) yes
Co1 . P2 . 2.2779(6) yes
Co1 . N5 . 1.9863(17) yes
Co1 . C46 . 1.882(2) yes
P1 . N1 . 1.6928(18) yes
P1 . C10 . 1.869(2) yes
P1 . C13 . 1.869(2) yes
P2 . N2 . 1.6895(17) yes
P2 . C25 . 1.866(2) yes
P2 . C28 . 1.863(2) yes
P3 . N3 . 1.6817(18) yes
P3 . C40 . 1.852(2) yes
P3 . C43 . 1.865(2) yes
O1 . C62 . 1.408(4) yes
O1 . C64 . 1.416(4) yes
N1 . C1 . 1.441(3) yes
N2 . C16 . 1.438(3) yes
N3 . C31 . 1.441(3) yes
N4 . C46 . 1.164(3) yes
N4 . C47 . 1.461(3) yes
N5 . C51 . 1.463(3) yes
C1 . C2 . 1.409(3) yes
C1 . C6 . 1.413(3) yes
C2 . C3 . 1.391(3) yes
C2 . C7 . 1.507(3) yes
C3 . C4 . 1.379(3) yes
C3 . H31 . 0.946 no
C4 . C5 . 1.387(3) yes
C4 . C8 . 1.510(3) yes
C5 . C6 . 1.387(3) yes
C5 . H51 . 0.911 no
C6 . C9 . 1.508(3) yes
C7 . H71 . 0.964 no
C7 . H72 . 0.943 no
C7 . H73 . 0.958 no
C8 . H81 . 0.938 no
C8 . H82 . 0.918 no
C8 . H83 . 0.953 no
C9 . H91 . 0.968 no
C9 . H92 . 0.964 no
C9 . H93 . 0.941 no
C10 . C11 . 1.536(3) yes
C10 . C12 . 1.527(3) yes
C10 . H101 . 0.953 no
C11 . H111 . 0.953 no
C11 . H112 . 0.974 no
C11 . H113 . 0.954 no
C12 . H121 . 0.969 no
C12 . H122 . 0.970 no
C12 . H123 . 0.955 no
C13 . C14 . 1.534(3) yes
C13 . C15 . 1.531(3) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.965 no
C14 . H142 . 0.971 no
C14 . H143 . 0.964 no
C15 . H151 . 0.970 no
C15 . H152 . 0.959 no
C15 . H153 . 0.968 no
C16 . C17 . 1.410(3) yes
C16 . C21 . 1.416(3) yes
C17 . C18 . 1.399(3) yes
C17 . C22 . 1.498(3) yes
C18 . C19 . 1.377(4) yes
C18 . H181 . 0.938 no
C19 . C20 . 1.375(4) yes
C19 . C23 . 1.511(3) yes
C20 . C21 . 1.389(3) yes
C20 . H201 . 0.942 no
C21 . C24 . 1.495(3) yes
C22 . H221 . 0.980 no
C22 . H222 . 0.969 no
C22 . H223 . 0.954 no
C23 . H231 . 0.950 no
C23 . H232 . 0.947 no
C23 . H233 . 0.949 no
C24 . H241 . 0.975 no
C24 . H242 . 0.959 no
C24 . H243 . 0.944 no
C25 . C26 . 1.531(3) yes
C25 . C27 . 1.532(3) yes
C25 . H251 . 0.965 no
C26 . H261 . 0.964 no
C26 . H262 . 0.971 no
C26 . H263 . 0.955 no
C27 . H271 . 0.972 no
C27 . H272 . 0.965 no
C27 . H273 . 0.967 no
C28 . C29 . 1.524(3) yes
C28 . C30 . 1.534(3) yes
C28 . H281 . 0.978 no
C29 . H291 . 0.973 no
C29 . H292 . 0.968 no
C29 . H293 . 0.958 no
C30 . H301 . 0.970 no
C30 . H302 . 0.963 no
C30 . H303 . 0.978 no
C31 . C32 . 1.404(3) yes
C31 . C36 . 1.402(3) yes
C32 . C33 . 1.392(3) yes
C32 . C37 . 1.496(3) yes
C33 . C34 . 1.372(4) yes
C33 . H331 . 0.923 no
C34 . C35 . 1.381(4) yes
C34 . C38 . 1.508(3) yes
C35 . C36 . 1.392(3) yes
C35 . H351 . 0.938 no
C36 . C39 . 1.499(4) yes
C37 . H371 . 0.934 no
C37 . H372 . 0.949 no
C37 . H373 . 0.964 no
C38 . H381 . 0.954 no
C38 . H382 . 0.962 no
C38 . H383 . 0.962 no
C39 . H391 . 0.931 no
C39 . H392 . 0.915 no
C39 . H393 . 0.946 no
C40 . C41 . 1.524(3) yes
C40 . C42 . 1.527(3) yes
C40 . H401 . 0.956 no
C41 . H411 . 0.970 no
C41 . H412 . 0.982 no
C41 . H413 . 0.961 no
C42 . H421 . 0.963 no
C42 . H422 . 0.950 no
C42 . H423 . 0.973 no
C43 . C44 . 1.537(3) yes
C43 . C45 . 1.531(3) yes
C43 . H431 . 0.961 no
C44 . H441 . 0.956 no
C44 . H442 . 0.963 no
C44 . H443 . 0.966 no
C45 . H451 . 0.973 no
C45 . H452 . 0.960 no
C45 . H453 . 0.973 no
C47 . C48 . 1.519(3) yes
C47 . C49 . 1.523(3) yes
C47 . C50 . 1.520(3) yes
C48 . H481 . 0.948 no
C48 . H482 . 0.961 no
C48 . H483 . 0.957 no
C49 . H491 . 0.957 no
C49 . H492 . 0.950 no
C49 . H493 . 0.976 no
C50 . H501 . 0.947 no
C50 . H502 . 0.960 no
C50 . H503 . 0.966 no
C51 . C520 . 1.578(6) yes
C51 . C530 . 1.410(10) yes
C51 . C540 . 1.621(12) yes
C51 . C52 . 1.550(5) yes
C51 . C53 . 1.631(8) yes
C51 . C54 . 1.425(13) yes
C52 . C55 . 1.534(8) yes
C52 . H521 . 0.974 no
C52 . H522 . 0.979 no
C53 . C57 . 1.527(12) yes
C53 . H531 . 0.969 no
C53 . H532 . 0.970 no
C54 . C59 . 1.541(18) yes
C54 . H541 . 0.978 no
C54 . H542 . 0.969 no
C55 . C56 . 1.518(10) yes
C55 . C60 . 1.512(11) yes
C55 . H551 . 0.980 no
C56 . C57 . 1.527(8) yes
C56 . H561 . 0.970 no
C56 . H562 . 0.981 no
C57 . C58 . 1.455(10) yes
C57 . H571 . 0.978 no
C58 . C570 . 1.604(10) yes
C58 . C590 . 1.494(14) yes
C58 . H583 . 0.976 no
C58 . H584 . 0.974 no
C58 . C59 . 1.544(14) yes
C58 . H581 . 0.978 no
C58 . H582 . 0.972 no
C59 . C60 . 1.539(10) yes
C59 . H591 . 0.970 no
C60 . H601 . 0.974 no
C60 . H602 . 0.979 no
C61 . C62 . 1.482(5) yes
C61 . H611 . 0.953 no
C61 . H612 . 0.977 no
C61 . H613 . 0.971 no
C62 . H621 . 0.992 no
C62 . H622 . 0.968 no
C64 . C65 . 1.489(5) yes
C64 . H641 . 0.978 no
C64 . H642 . 0.975 no
C65 . H651 . 0.969 no
C65 . H652 . 0.972 no
C65 . H653 . 0.967 no
C520 . C550 . 1.537(9) yes
C520 . H5201 . 0.984 no
C520 . H5202 . 0.974 no
C530 . C570 . 1.572(13) yes
C530 . H5301 . 0.979 no
C530 . H5302 . 0.969 no
C540 . C590 . 1.54(2) yes
C540 . H5401 . 0.968 no
C540 . H5402 . 0.979 no
C550 . C560 . 1.506(12) yes
C550 . C600 . 1.526(10) yes
C550 . H5501 . 0.987 no
C560 . C570 . 1.504(12) yes
C560 . H5601 . 0.972 no
C560 . H5602 . 0.981 no
C570 . H5701 . 0.978 no
C590 . C600 . 1.520(10) yes
C590 . H5901 . 0.977 no
C600 . H6001 . 0.971 no
C600 . H6002 . 0.967 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 . P1 . 45.723(12) yes
Co1 . Zr1 . P2 . 46.415(12) yes
P1 . Zr1 . P2 . 73.916(15) yes
Co1 . Zr1 . P3 . 175.312(16) yes
P1 . Zr1 . P3 . 132.987(17) yes
P2 . Zr1 . P3 . 129.780(18) yes
Co1 . Zr1 . N1 . 78.17(4) yes
P1 . Zr1 . N1 . 32.51(4) yes
P2 . Zr1 . N1 . 96.38(5) yes
P3 . Zr1 . N1 . 100.49(5) yes
Co1 . Zr1 . N2 . 79.26(4) yes
P1 . Zr1 . N2 . 103.02(5) yes
P2 . Zr1 . N2 . 33.43(4) yes
P3 . Zr1 . N2 . 97.36(5) yes
N1 . Zr1 . N2 . 114.42(6) yes
Co1 . Zr1 . N3 . 146.69(5) yes
P1 . Zr1 . N3 . 143.84(5) yes
P2 . Zr1 . N3 . 141.95(5) yes
P3 . Zr1 . N3 . 37.72(5) yes
N1 . Zr1 . N3 . 119.68(7) yes
Co1 . Zr1 . N5 . 46.56(5) yes
P1 . Zr1 . N5 . 76.51(5) yes
P2 . Zr1 . N5 . 81.55(5) yes
P3 . Zr1 . N5 . 137.97(5) yes
N1 . Zr1 . N5 . 102.80(7) yes
N2 . Zr1 . N3 . 112.53(7) yes
N2 . Zr1 . N5 . 104.04(7) yes
N3 . Zr1 . N5 . 100.28(7) yes
Zr1 . Co1 . P1 . 75.005(16) yes
Zr1 . Co1 . P2 . 73.204(16) yes
P1 . Co1 . P2 . 106.83(2) yes
Zr1 . Co1 . N5 . 45.62(5) yes
P1 . Co1 . N5 . 98.44(5) yes
P2 . Co1 . N5 . 102.91(5) yes
Zr1 . Co1 . C46 . 179.14(7) yes
P1 . Co1 . C46 . 105.81(7) yes
P2 . Co1 . C46 . 106.23(7) yes
N5 . Co1 . C46 . 134.22(8) yes
Zr1 . P1 . Co1 . 59.271(14) yes
Co1 . P1 . N1 . 103.91(6) yes
Zr1 . P1 . C10 . 118.40(7) yes
Co1 . P1 . C10 . 109.49(7) yes
N1 . P1 . C10 . 108.03(9) yes
Zr1 . P1 . C13 . 133.64(7) yes
Co1 . P1 . C13 . 118.70(7) yes
N1 . P1 . C13 . 110.43(9) yes
C10 . P1 . C13 . 105.94(10) yes
Zr1 . P2 . Co1 . 60.381(15) yes
Co1 . P2 . N2 . 105.03(6) yes
Zr1 . P2 . C25 . 121.81(8) yes
Co1 . P2 . C25 . 121.44(8) yes
N2 . P2 . C25 . 106.61(9) yes
Zr1 . P2 . C28 . 130.88(8) yes
Co1 . P2 . C28 . 110.71(8) yes
N2 . P2 . C28 . 108.32(10) yes
C25 . P2 . C28 . 104.18(11) yes
Zr1 . P3 . C40 . 126.87(8) yes
N3 . P3 . C40 . 110.79(10) yes
Zr1 . P3 . C43 . 125.70(8) yes
N3 . P3 . C43 . 111.50(10) yes
C40 . P3 . C43 . 107.43(11) yes
C62 . O1 . C64 . 113.4(3) yes
Zr1 . N1 . P1 . 102.76(8) yes
Zr1 . N1 . C1 . 129.55(13) yes
P1 . N1 . C1 . 126.35(14) yes
P2 . N2 . Zr1 . 101.00(8) yes
P2 . N2 . C16 . 125.88(14) yes
Zr1 . N2 . C16 . 131.68(13) yes
P3 . N3 . Zr1 . 90.16(8) yes
P3 . N3 . C31 . 129.04(14) yes
Zr1 . N3 . C31 . 140.04(13) yes
C46 . N4 . C47 . 167.1(2) yes
Co1 . N5 . Zr1 . 87.82(7) yes
Co1 . N5 . C51 . 119.00(13) yes
Zr1 . N5 . C51 . 153.03(14) yes
N1 . C1 . C2 . 121.70(19) yes
N1 . C1 . C6 . 120.76(19) yes
C2 . C1 . C6 . 117.5(2) yes
C1 . C2 . C3 . 120.1(2) yes
C1 . C2 . C7 . 123.2(2) yes
C3 . C2 . C7 . 116.8(2) yes
C2 . C3 . C4 . 122.7(2) yes
C2 . C3 . H31 . 118.4 no
C4 . C3 . H31 . 118.9 no
C3 . C4 . C5 . 117.0(2) yes
C3 . C4 . C8 . 122.0(2) yes
C5 . C4 . C8 . 121.1(2) yes
C4 . C5 . C6 . 122.5(2) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 118.5 no
C1 . C6 . C5 . 120.1(2) yes
C1 . C6 . C9 . 122.9(2) yes
C5 . C6 . C9 . 117.0(2) yes
C2 . C7 . H71 . 109.2 no
C2 . C7 . H72 . 110.4 no
H71 . C7 . H72 . 108.6 no
C2 . C7 . H73 . 108.3 no
H71 . C7 . H73 . 109.8 no
H72 . C7 . H73 . 110.5 no
C4 . C8 . H81 . 110.4 no
C4 . C8 . H82 . 111.0 no
H81 . C8 . H82 . 109.8 no
C4 . C8 . H83 . 110.7 no
H81 . C8 . H83 . 106.4 no
H82 . C8 . H83 . 108.4 no
C6 . C9 . H91 . 110.3 no
C6 . C9 . H92 . 109.8 no
H91 . C9 . H92 . 108.8 no
C6 . C9 . H93 . 112.2 no
H91 . C9 . H93 . 107.9 no
H92 . C9 . H93 . 107.7 no
P1 . C10 . C11 . 117.98(16) yes
P1 . C10 . C12 . 113.24(16) yes
C11 . C10 . C12 . 108.81(19) yes
P1 . C10 . H101 . 103.2 no
C11 . C10 . H101 . 106.2 no
C12 . C10 . H101 . 106.4 no
C10 . C11 . H111 . 108.7 no
C10 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 107.9 no
C10 . C11 . H113 . 112.2 no
H111 . C11 . H113 . 108.9 no
H112 . C11 . H113 . 109.7 no
C10 . C12 . H121 . 110.9 no
C10 . C12 . H122 . 111.3 no
H121 . C12 . H122 . 107.4 no
C10 . C12 . H123 . 111.9 no
H121 . C12 . H123 . 107.3 no
H122 . C12 . H123 . 107.9 no
P1 . C13 . C14 . 119.85(16) yes
P1 . C13 . C15 . 111.50(16) yes
C14 . C13 . C15 . 108.17(19) yes
P1 . C13 . H131 . 102.5 no
C14 . C13 . H131 . 107.9 no
C15 . C13 . H131 . 105.9 no
C13 . C14 . H141 . 110.3 no
C13 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 106.6 no
C13 . C14 . H143 . 113.6 no
H141 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 107.6 no
C13 . C15 . H151 . 110.6 no
C13 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 106.9 no
C13 . C15 . H153 . 112.9 no
H151 . C15 . H153 . 108.5 no
H152 . C15 . H153 . 108.1 no
N2 . C16 . C17 . 122.92(19) yes
N2 . C16 . C21 . 119.60(19) yes
C17 . C16 . C21 . 117.5(2) yes
C16 . C17 . C18 . 119.4(2) yes
C16 . C17 . C22 . 124.1(2) yes
C18 . C17 . C22 . 116.6(2) yes
C17 . C18 . C19 . 123.0(2) yes
C17 . C18 . H181 . 118.0 no
C19 . C18 . H181 . 118.9 no
C18 . C19 . C20 . 117.2(2) yes
C18 . C19 . C23 . 121.7(3) yes
C20 . C19 . C23 . 121.1(3) yes
C19 . C20 . C21 . 122.4(2) yes
C19 . C20 . H201 . 117.2 no
C21 . C20 . H201 . 120.4 no
C16 . C21 . C20 . 120.3(2) yes
C16 . C21 . C24 . 122.6(2) yes
C20 . C21 . C24 . 117.0(2) yes
C17 . C22 . H221 . 108.9 no
C17 . C22 . H222 . 110.9 no
H221 . C22 . H222 . 108.4 no
C17 . C22 . H223 . 112.7 no
H221 . C22 . H223 . 106.6 no
H222 . C22 . H223 . 109.2 no
C19 . C23 . H231 . 112.3 no
C19 . C23 . H232 . 110.9 no
H231 . C23 . H232 . 109.9 no
C19 . C23 . H233 . 109.2 no
H231 . C23 . H233 . 107.5 no
H232 . C23 . H233 . 106.8 no
C21 . C24 . H241 . 109.6 no
C21 . C24 . H242 . 111.0 no
H241 . C24 . H242 . 106.2 no
C21 . C24 . H243 . 111.7 no
H241 . C24 . H243 . 108.3 no
H242 . C24 . H243 . 110.0 no
P2 . C25 . C26 . 115.89(17) yes
P2 . C25 . C27 . 113.73(16) yes
C26 . C25 . C27 . 109.97(19) yes
P2 . C25 . H251 . 102.0 no
C26 . C25 . H251 . 108.2 no
C27 . C25 . H251 . 106.1 no
C25 . C26 . H261 . 109.8 no
C25 . C26 . H262 . 111.2 no
H261 . C26 . H262 . 107.9 no
C25 . C26 . H263 . 111.8 no
H261 . C26 . H263 . 108.8 no
H262 . C26 . H263 . 107.2 no
C25 . C27 . H271 . 112.0 no
C25 . C27 . H272 . 111.9 no
H271 . C27 . H272 . 106.4 no
C25 . C27 . H273 . 111.1 no
H271 . C27 . H273 . 107.3 no
H272 . C27 . H273 . 107.7 no
P2 . C28 . C29 . 108.32(16) yes
P2 . C28 . C30 . 114.41(17) yes
C29 . C28 . C30 . 108.6(2) yes
P2 . C28 . H281 . 109.2 no
C29 . C28 . H281 . 109.8 no
C30 . C28 . H281 . 106.4 no
C28 . C29 . H291 . 110.4 no
C28 . C29 . H292 . 108.5 no
H291 . C29 . H292 . 107.7 no
C28 . C29 . H293 . 112.6 no
H291 . C29 . H293 . 108.2 no
H292 . C29 . H293 . 109.4 no
C28 . C30 . H301 . 108.9 no
C28 . C30 . H302 . 110.8 no
H301 . C30 . H302 . 107.1 no
C28 . C30 . H303 . 112.7 no
H301 . C30 . H303 . 108.3 no
H302 . C30 . H303 . 108.9 no
N3 . C31 . C32 . 122.1(2) yes
N3 . C31 . C36 . 119.3(2) yes
C32 . C31 . C36 . 118.4(2) yes
C31 . C32 . C33 . 119.4(2) yes
C31 . C32 . C37 . 123.6(2) yes
C33 . C32 . C37 . 117.0(2) yes
C32 . C33 . C34 . 122.9(2) yes
C32 . C33 . H331 . 118.2 no
C34 . C33 . H331 . 118.9 no
C33 . C34 . C35 . 117.2(2) yes
C33 . C34 . C38 . 120.7(2) yes
C35 . C34 . C38 . 122.1(2) yes
C34 . C35 . C36 . 122.4(2) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 117.9 no
C31 . C36 . C35 . 119.7(2) yes
C31 . C36 . C39 . 120.8(2) yes
C35 . C36 . C39 . 119.4(2) yes
C32 . C37 . H371 . 110.9 no
C32 . C37 . H372 . 111.5 no
H371 . C37 . H372 . 108.4 no
C32 . C37 . H373 . 110.8 no
H371 . C37 . H373 . 107.7 no
H372 . C37 . H373 . 107.4 no
C34 . C38 . H381 . 111.8 no
C34 . C38 . H382 . 113.0 no
H381 . C38 . H382 . 108.6 no
C34 . C38 . H383 . 110.6 no
H381 . C38 . H383 . 106.8 no
H382 . C38 . H383 . 105.6 no
C36 . C39 . H391 . 112.0 no
C36 . C39 . H392 . 111.0 no
H391 . C39 . H392 . 107.8 no
C36 . C39 . H393 . 112.8 no
H391 . C39 . H393 . 107.8 no
H392 . C39 . H393 . 105.1 no
P3 . C40 . C41 . 117.05(17) yes
P3 . C40 . C42 . 111.41(18) yes
C41 . C40 . C42 . 111.1(2) yes
P3 . C40 . H401 . 104.5 no
C41 . C40 . H401 . 106.4 no
C42 . C40 . H401 . 105.3 no
C40 . C41 . H411 . 110.4 no
C40 . C41 . H412 . 112.4 no
H411 . C41 . H412 . 108.0 no
C40 . C41 . H413 . 110.1 no
H411 . C41 . H413 . 107.2 no
H412 . C41 . H413 . 108.7 no
C40 . C42 . H421 . 110.2 no
C40 . C42 . H422 . 111.1 no
H421 . C42 . H422 . 108.6 no
C40 . C42 . H423 . 109.9 no
H421 . C42 . H423 . 108.4 no
H422 . C42 . H423 . 108.5 no
P3 . C43 . C44 . 118.69(18) yes
P3 . C43 . C45 . 111.54(18) yes
C44 . C43 . C45 . 109.6(2) yes
P3 . C43 . H431 . 102.7 no
C44 . C43 . H431 . 106.7 no
C45 . C43 . H431 . 106.6 no
C43 . C44 . H441 . 111.1 no
C43 . C44 . H442 . 112.1 no
H441 . C44 . H442 . 108.7 no
C43 . C44 . H443 . 110.0 no
H441 . C44 . H443 . 107.1 no
H442 . C44 . H443 . 107.7 no
C43 . C45 . H451 . 108.9 no
C43 . C45 . H452 . 111.9 no
H451 . C45 . H452 . 110.0 no
C43 . C45 . H453 . 109.1 no
H451 . C45 . H453 . 108.3 no
H452 . C45 . H453 . 108.6 no
Co1 . C46 . N4 . 170.2(2) yes
N4 . C47 . C48 . 107.81(19) yes
N4 . C47 . C49 . 107.45(18) yes
C48 . C47 . C49 . 111.2(2) yes
N4 . C47 . C50 . 107.79(18) yes
C48 . C47 . C50 . 111.2(2) yes
C49 . C47 . C50 . 111.2(2) yes
C47 . C48 . H481 . 110.2 no
C47 . C48 . H482 . 107.4 no
H481 . C48 . H482 . 109.1 no
C47 . C48 . H483 . 110.7 no
H481 . C48 . H483 . 109.9 no
H482 . C48 . H483 . 109.3 no
C47 . C49 . H491 . 109.1 no
C47 . C49 . H492 . 109.7 no
H491 . C49 . H492 . 109.2 no
C47 . C49 . H493 . 109.8 no
H491 . C49 . H493 . 109.3 no
H492 . C49 . H493 . 109.7 no
C47 . C50 . H501 . 109.4 no
C47 . C50 . H502 . 109.3 no
H501 . C50 . H502 . 110.2 no
C47 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.6 no
H502 . C50 . H503 . 108.8 no
N5 . C51 . C520 . 111.1(3) yes
N5 . C51 . C530 . 114.7(4) yes
C520 . C51 . C530 . 110.5(4) yes
N5 . C51 . C540 . 107.0(5) yes
C520 . C51 . C540 . 101.8(5) yes
C530 . C51 . C540 . 110.9(7) yes
N5 . C51 . C52 . 112.5(2) yes
N5 . C51 . C53 . 106.3(3) yes
C52 . C51 . C53 . 102.5(4) yes
N5 . C51 . C54 . 115.8(5) yes
C52 . C51 . C54 . 111.5(4) yes
C53 . C51 . C54 . 107.0(7) yes
C51 . C52 . C55 . 111.4(4) yes
C51 . C52 . H521 . 110.5 no
C55 . C52 . H521 . 109.4 no
C51 . C52 . H522 . 109.0 no
C55 . C52 . H522 . 108.7 no
H521 . C52 . H522 . 107.7 no
C51 . C53 . C57 . 109.9(6) yes
C51 . C53 . H531 . 109.8 no
C57 . C53 . H531 . 108.8 no
C51 . C53 . H532 . 109.0 no
C57 . C53 . H532 . 109.6 no
H531 . C53 . H532 . 109.7 no
C51 . C54 . C59 . 114.7(9) yes
C51 . C54 . H541 . 106.7 no
C59 . C54 . H541 . 107.4 no
C51 . C54 . H542 . 108.6 no
C59 . C54 . H542 . 109.6 no
H541 . C54 . H542 . 109.8 no
C52 . C55 . C56 . 109.5(5) yes
C52 . C55 . C60 . 109.3(7) yes
C56 . C55 . C60 . 110.2(6) yes
C52 . C55 . H551 . 108.9 no
C56 . C55 . H551 . 109.0 no
C60 . C55 . H551 . 110.0 no
C55 . C56 . C57 . 109.1(5) yes
C55 . C56 . H561 . 108.7 no
C57 . C56 . H561 . 110.8 no
C55 . C56 . H562 . 109.4 no
C57 . C56 . H562 . 110.1 no
H561 . C56 . H562 . 108.7 no
C56 . C57 . C53 . 108.8(6) yes
C56 . C57 . C58 . 109.1(6) yes
C53 . C57 . C58 . 111.8(7) yes
C56 . C57 . H571 . 108.5 no
C53 . C57 . H571 . 108.8 no
C58 . C57 . H571 . 109.7 no
C570 . C58 . C590 . 108.6(6) yes
C570 . C58 . H583 . 109.1 no
C590 . C58 . H583 . 109.0 no
C570 . C58 . H584 . 109.5 no
C590 . C58 . H584 . 111.7 no
H583 . C58 . H584 . 108.9 no
C57 . C58 . C59 . 110.9(5) yes
C57 . C58 . H581 . 109.4 no
C59 . C58 . H581 . 108.7 no
C57 . C58 . H582 . 109.1 no
C59 . C58 . H582 . 109.3 no
H581 . C58 . H582 . 109.3 no
C54 . C59 . C58 . 108.0(9) yes
C54 . C59 . C60 . 108.4(8) yes
C58 . C59 . C60 . 108.2(8) yes
C54 . C59 . H591 . 110.2 no
C58 . C59 . H591 . 111.6 no
C60 . C59 . H591 . 110.3 no
C59 . C60 . C55 . 109.2(6) yes
C59 . C60 . H601 . 109.8 no
C55 . C60 . H601 . 109.8 no
C59 . C60 . H602 . 110.3 no
C55 . C60 . H602 . 109.2 no
H601 . C60 . H602 . 108.5 no
C62 . C61 . H611 . 110.4 no
C62 . C61 . H612 . 109.2 no
H611 . C61 . H612 . 108.2 no
C62 . C61 . H613 . 111.9 no
H611 . C61 . H613 . 109.2 no
H612 . C61 . H613 . 107.9 no
C61 . C62 . O1 . 109.0(3) yes
C61 . C62 . H621 . 112.4 no
O1 . C62 . H621 . 104.9 no
C61 . C62 . H622 . 111.4 no
O1 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 109.5 no
O1 . C64 . C65 . 108.6(3) yes
O1 . C64 . H641 . 109.7 no
C65 . C64 . H641 . 110.7 no
O1 . C64 . H642 . 110.4 no
C65 . C64 . H642 . 109.7 no
H641 . C64 . H642 . 107.8 no
C64 . C65 . H651 . 110.1 no
C64 . C65 . H652 . 109.8 no
H651 . C65 . H652 . 108.3 no
C64 . C65 . H653 . 110.9 no
H651 . C65 . H653 . 108.6 no
H652 . C65 . H653 . 109.0 no
C51 . C520 . C550 . 110.8(4) yes
C51 . C520 . H5201 . 108.1 no
C550 . C520 . H5201 . 108.3 no
C51 . C520 . H5202 . 111.2 no
C550 . C520 . H5202 . 109.8 no
H5201 . C520 . H5202 . 108.6 no
C51 . C530 . C570 . 113.5(7) yes
C51 . C530 . H5301 . 108.3 no
C570 . C530 . H5301 . 107.3 no
C51 . C530 . H5302 . 109.0 no
C570 . C530 . H5302 . 108.9 no
H5301 . C530 . H5302 . 109.8 no
C51 . C540 . C590 . 109.9(8) yes
C51 . C540 . H5401 . 110.8 no
C590 . C540 . H5401 . 110.7 no
C51 . C540 . H5402 . 106.8 no
C590 . C540 . H5402 . 108.4 no
H5401 . C540 . H5402 . 110.1 no
C520 . C550 . C560 . 108.5(8) yes
C520 . C550 . C600 . 110.3(5) yes
C560 . C550 . C600 . 109.3(6) yes
C520 . C550 . H5501 . 109.2 no
C560 . C550 . H5501 . 109.9 no
C600 . C550 . H5501 . 109.6 no
C550 . C560 . C570 . 111.5(6) yes
C550 . C560 . H5601 . 109.7 no
C570 . C560 . H5601 . 109.0 no
C550 . C560 . H5602 . 108.3 no
C570 . C560 . H5602 . 109.6 no
H5601 . C560 . H5602 . 108.7 no
C530 . C570 . C560 . 108.5(7) yes
C530 . C570 . C58 . 106.4(7) yes
C560 . C570 . C58 . 109.7(7) yes
C530 . C570 . H5701 . 110.1 no
C560 . C570 . H5701 . 111.4 no
C58 . C570 . H5701 . 110.7 no
C540 . C590 . C58 . 110.1(10) yes
C540 . C590 . C600 . 108.6(9) yes
C58 . C590 . C600 . 111.4(7) yes
C540 . C590 . H5901 . 108.7 no
C58 . C590 . H5901 . 108.0 no
C600 . C590 . H5901 . 109.9 no
C550 . C600 . C590 . 109.5(6) yes
C550 . C600 . H6001 . 109.0 no
C590 . C600 . H6001 . 110.0 no
C550 . C600 . H6002 . 109.5 no
C590 . C600 . H6002 . 109.5 no
H6001 . C600 . H6002 . 109.3 no


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1470014'
_audit_update_record             
;
2016-03-22 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2014-11-17
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'JK_844_0m in P2(1)/c'

_vrf_PLAT201_5                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5      
         
RESPONSE: Disordered C and N atoms of tert-butyl isocyanide ligand were refined 
using isotropic displacement parameters.
;
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   11.8670(3)
_cell_length_b                   22.1741(6)
_cell_length_c                   23.7819(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.5286(14)
_cell_angle_gamma                90
_cell_volume                     6246.11(18)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C63 H94 Co1 N6 P3 Zr1 
# Dc =      1.25 Fooo =   2504.00 Mu =      5.51 M =   1178.55
# Found Formula = C63 H94 Co1 N6 P3 Zr1 
# Dc =      1.25 FOOO =   2504.00 Mu =      5.51 M =   1178.55

_chemical_formula_sum            'C63 H94 Co1 N6 P3 Zr1'
_chemical_formula_moiety         'C63 H94 Co1 N6 P3 Zr1'
_chemical_compound_source        ?
_chemical_formula_weight         1178.55


_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            gold
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.290

_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2504.000
_exptl_absorpt_coefficient_mu    0.551

# Sheldrick geometric approximatio 0.89 0.94 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            89151
_reflns_number_total             15107
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 15107 
# Theoretical number of reflections is about 30242 


_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         28.027
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        28.027
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         0.75


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         15107
_refine_ls_number_restraints     0
_refine_ls_number_parameters     663
_oxford_refine_ls_R_factor_ref   0.0411
_refine_ls_wR_factor_ref         0.0766
_refine_ls_goodness_of_fit_ref   0.9962
_refine_ls_shift/su_max          0.0018546
_refine_ls_shift/su_mean         0.0000574


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15107
_refine_ls_R_factor_all          0.0411
_refine_ls_wR_factor_all         0.0766

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12150
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_gt          0.0689

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 5.46P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zr1 Zr 0.012880(13) 0.329742(7) 0.298731(6) 0.0117 1.0000 Uani . . . . . .
Co1 Co 0.202274(19) 0.281169(10) 0.372783(9) 0.0129 1.0000 Uani . . . . . .
P1 P 0.07252(4) 0.205927(19) 0.346940(18) 0.0123 1.0000 Uani . . . . . .
P2 P 0.10269(4) 0.353702(19) 0.420157(17) 0.0136 1.0000 Uani . . . . . .
P3 P 0.26371(4) 0.323946(19) 0.291161(18) 0.0139 1.0000 Uani . . . . . .
N1 N -0.01283(11) 0.23235(6) 0.29348(6) 0.0132 1.0000 Uani . . . . . .
N2 N -0.01587(12) 0.36853(6) 0.38092(6) 0.0142 1.0000 Uani . . . . . .
N3 N 0.15930(12) 0.36244(6) 0.25736(6) 0.0141 1.0000 Uani . . . . . .
N5 N -0.11145(12) 0.36814(6) 0.25901(6) 0.0159 1.0000 Uani . . . . . .
N6 N -0.19394(12) 0.40790(7) 0.24860(6) 0.0184 1.0000 Uani . . . . . .
N40 N 0.3738(5) 0.2277(3) 0.4596(2) 0.0258(17) 0.587(11) Uiso . . P 1 1 .
N400 N 0.3736(6) 0.2187(4) 0.4576(3) 0.020(2) 0.413(11) Uiso . . P 1 2 .
C1 C -0.09871(14) 0.20203(7) 0.25907(7) 0.0141 1.0000 Uani . . . . . .
C2 C -0.21357(15) 0.21026(8) 0.26892(7) 0.0182 1.0000 Uani . . . . . .
C3 C -0.29607(15) 0.18177(9) 0.23413(8) 0.0224 1.0000 Uani . . . . . .
C4 C -0.27013(16) 0.14670(9) 0.18838(8) 0.0229 1.0000 Uani . . . . . .
C5 C -0.15730(16) 0.14098(8) 0.17778(7) 0.0196 1.0000 Uani . . . . . .
C6 C -0.07148(15) 0.16800(7) 0.21162(7) 0.0157 1.0000 Uani . . . . . .
C7 C -0.25128(15) 0.25130(9) 0.31449(8) 0.0240 1.0000 Uani . . . . . .
C8 C -0.36080(19) 0.11669(11) 0.15113(10) 0.0356 1.0000 Uani . . . . . .
C9 C 0.04743(15) 0.16041(8) 0.19468(7) 0.0198 1.0000 Uani . . . . . .
C10 C 0.13769(15) 0.13258(7) 0.32767(7) 0.0165 1.0000 Uani . . . . . .
C11 C 0.05690(16) 0.07958(8) 0.31537(8) 0.0230 1.0000 Uani . . . . . .
C12 C 0.23194(16) 0.11164(8) 0.37024(8) 0.0232 1.0000 Uani . . . . . .
C13 C -0.01669(14) 0.18912(8) 0.40654(7) 0.0164 1.0000 Uani . . . . . .
C14 C -0.11637(16) 0.14585(9) 0.39569(8) 0.0238 1.0000 Uani . . . . . .
C15 C 0.05241(16) 0.17118(9) 0.46064(7) 0.0227 1.0000 Uani . . . . . .
C16 C -0.10702(14) 0.40932(8) 0.39057(7) 0.0158 1.0000 Uani . . . . . .
C17 C -0.10795(15) 0.46755(8) 0.36664(7) 0.0178 1.0000 Uani . . . . . .
C18 C -0.19931(16) 0.50568(8) 0.37354(8) 0.0222 1.0000 Uani . . . . . .
C19 C -0.29291(16) 0.48803(9) 0.40139(8) 0.0238 1.0000 Uani . . . . . .
C20 C -0.29141(15) 0.43070(9) 0.42404(8) 0.0223 1.0000 Uani . . . . . .
C21 C -0.20187(15) 0.39086(8) 0.41898(7) 0.0180 1.0000 Uani . . . . . .
C22 C -0.01638(16) 0.48885(8) 0.33086(8) 0.0224 1.0000 Uani . . . . . .
C23 C -0.39552(18) 0.52798(10) 0.40325(10) 0.0347 1.0000 Uani . . . . . .
C24 C -0.21373(16) 0.32893(9) 0.44367(8) 0.0231 1.0000 Uani . . . . . .
C25 C 0.06608(15) 0.33356(8) 0.49314(7) 0.0189 1.0000 Uani . . . . . .
C26 C 0.00123(17) 0.38120(9) 0.52508(8) 0.0262 1.0000 Uani . . . . . .
C27 C 0.16595(18) 0.31155(10) 0.53137(8) 0.0281 1.0000 Uani . . . . . .
C28 C 0.18988(15) 0.42367(8) 0.42670(8) 0.0191 1.0000 Uani . . . . . .
C29 C 0.14010(18) 0.47886(9) 0.45460(9) 0.0276 1.0000 Uani . . . . . .
C30 C 0.30951(17) 0.41194(9) 0.45218(9) 0.0297 1.0000 Uani . . . . . .
C31 C 0.16277(14) 0.39644(8) 0.20587(7) 0.0155 1.0000 Uani . . . . . .
C32 C 0.12421(15) 0.36970(8) 0.15435(7) 0.0186 1.0000 Uani . . . . . .
C33 C 0.13080(16) 0.40164(9) 0.10466(8) 0.0231 1.0000 Uani . . . . . .
C34 C 0.17159(17) 0.46019(9) 0.10338(8) 0.0244 1.0000 Uani . . . . . .
C35 C 0.20175(16) 0.48720(8) 0.15434(8) 0.0216 1.0000 Uani . . . . . .
C36 C 0.19684(15) 0.45707(8) 0.20572(7) 0.0175 1.0000 Uani . . . . . .
C37 C 0.07526(17) 0.30733(9) 0.15173(8) 0.0240 1.0000 Uani . . . . . .
C38 C 0.1804(2) 0.49275(10) 0.04813(9) 0.0376 1.0000 Uani . . . . . .
C39 C 0.22849(17) 0.49198(8) 0.25838(8) 0.0224 1.0000 Uani . . . . . .
C40 C 0.38883(15) 0.37277(8) 0.30776(8) 0.0200 1.0000 Uani . . . . . .
C41 C 0.47805(16) 0.34273(10) 0.34760(9) 0.0294 1.0000 Uani . . . . . .
C42 C 0.44729(17) 0.39835(10) 0.25747(10) 0.0330 1.0000 Uani . . . . . .
C43 C 0.31074(15) 0.26230(8) 0.24508(8) 0.0201 1.0000 Uani . . . . . .
C44 C 0.38661(18) 0.21684(9) 0.27704(9) 0.0305 1.0000 Uani . . . . . .
C45 C 0.3601(2) 0.27857(10) 0.18917(9) 0.0342 1.0000 Uani . . . . . .
C46 C 0.30567(16) 0.24500(8) 0.42817(8) 0.0213 1.0000 Uani . . . . . .
C47 C 0.4555(4) 0.2018(3) 0.5020(2) 0.0303(12) 0.587(11) Uiso . . P 1 1 .
C48 C 0.5042(4) 0.2542(3) 0.5362(2) 0.0461(13) 0.587(11) Uiso . . P 1 1 .
C49 C 0.5414(5) 0.1640(3) 0.4702(3) 0.0498(15) 0.587(11) Uiso . . P 1 1 .
C50 C 0.3891(4) 0.1566(3) 0.5369(2) 0.0506(15) 0.587(11) Uiso . . P 1 1 .
C51 C -0.24472(14) 0.41415(8) 0.19886(7) 0.0175 1.0000 Uani . . . . . .
C52 C -0.22176(15) 0.37707(8) 0.14891(7) 0.0184 1.0000 Uani . . . . . .
C53 C -0.23391(16) 0.31450(9) 0.14974(8) 0.0238 1.0000 Uani . . . . . .
C54 C -0.21576(17) 0.28030(9) 0.10247(8) 0.0259 1.0000 Uani . . . . . .
C55 C -0.18523(17) 0.30777(9) 0.05358(8) 0.0255 1.0000 Uani . . . . . .
C56 C -0.17125(17) 0.36983(9) 0.05245(8) 0.0267 1.0000 Uani . . . . . .
C57 C -0.18928(16) 0.40408(9) 0.09963(8) 0.0236 1.0000 Uani . . . . . .
C58 C -0.33138(15) 0.46211(8) 0.19340(8) 0.0192 1.0000 Uani . . . . . .
C59 C -0.41021(16) 0.46518(9) 0.14733(8) 0.0247 1.0000 Uani . . . . . .
C60 C -0.49422(17) 0.50935(10) 0.14447(9) 0.0313 1.0000 Uani . . . . . .
C61 C -0.50103(17) 0.55091(10) 0.18684(10) 0.0322 1.0000 Uani . . . . . .
C62 C -0.42301(17) 0.54863(9) 0.23286(9) 0.0286 1.0000 Uani . . . . . .
C63 C -0.33913(16) 0.50522(8) 0.23594(8) 0.0228 1.0000 Uani . . . . . .
C470 C 0.4565(6) 0.1865(4) 0.4938(3) 0.0294(17) 0.413(11) Uiso . . P 1 2 .
C480 C 0.4948(6) 0.2305(4) 0.5415(3) 0.0387(17) 0.413(11) Uiso . . P 1 2 .
C490 C 0.5579(6) 0.1776(3) 0.4571(3) 0.0363(16) 0.413(11) Uiso . . P 1 2 .
C500 C 0.4034(7) 0.1336(4) 0.5162(4) 0.057(2) 0.413(11) Uiso . . P 1 2 .
H31 H -0.3712 0.1863 0.2418 0.0258 1.0000 Uiso R . . . . .
H51 H -0.1385 0.1186 0.1466 0.0226 1.0000 Uiso R . . . . .
H71 H -0.3211 0.2363 0.3288 0.0365 1.0000 Uiso R . . . . .
H72 H -0.1973 0.2539 0.3457 0.0366 1.0000 Uiso R . . . . .
H73 H -0.2640 0.2915 0.3007 0.0364 1.0000 Uiso R . . . . .
H81 H -0.3348 0.1080 0.1153 0.0545 1.0000 Uiso R . . . . .
H82 H -0.4273 0.1398 0.1473 0.0545 1.0000 Uiso R . . . . .
H83 H -0.3818 0.0811 0.1679 0.0545 1.0000 Uiso R . . . . .
H91 H 0.0500 0.1637 0.1550 0.0302 1.0000 Uiso R . . . . .
H92 H 0.0943 0.1909 0.2112 0.0291 1.0000 Uiso R . . . . .
H93 H 0.0750 0.1217 0.2060 0.0294 1.0000 Uiso R . . . . .
H101 H 0.1742 0.1427 0.2931 0.0197 1.0000 Uiso R . . . . .
H111 H -0.0083 0.0913 0.2919 0.0322 1.0000 Uiso R . . . . .
H112 H 0.0324 0.0638 0.3504 0.0341 1.0000 Uiso R . . . . .
H113 H 0.0946 0.0477 0.2965 0.0339 1.0000 Uiso R . . . . .
H121 H 0.2901 0.1412 0.3784 0.0338 1.0000 Uiso R . . . . .
H122 H 0.2021 0.0999 0.4050 0.0339 1.0000 Uiso R . . . . .
H123 H 0.2681 0.0772 0.3559 0.0337 1.0000 Uiso R . . . . .
H131 H -0.0488 0.2293 0.4135 0.0185 1.0000 Uiso R . . . . .
H141 H -0.1490 0.1502 0.3583 0.0357 1.0000 Uiso R . . . . .
H142 H -0.1730 0.1543 0.4217 0.0355 1.0000 Uiso R . . . . .
H143 H -0.0931 0.1048 0.4014 0.0354 1.0000 Uiso R . . . . .
H151 H 0.1208 0.1943 0.4651 0.0330 1.0000 Uiso R . . . . .
H152 H 0.0104 0.1789 0.4931 0.0340 1.0000 Uiso R . . . . .
H153 H 0.0718 0.1291 0.4596 0.0339 1.0000 Uiso R . . . . .
H181 H -0.1973 0.5442 0.3577 0.0278 1.0000 Uiso R . . . . .
H201 H -0.3540 0.4178 0.4438 0.0263 1.0000 Uiso R . . . . .
H221 H -0.0111 0.5299 0.3306 0.0357 1.0000 Uiso R . . . . .
H222 H 0.0544 0.4743 0.3427 0.0366 1.0000 Uiso R . . . . .
H223 H -0.0296 0.4758 0.2938 0.0364 1.0000 Uiso R . . . . .
H231 H -0.4312 0.5239 0.4378 0.0512 1.0000 Uiso R . . . . .
H232 H -0.3746 0.5694 0.3986 0.0513 1.0000 Uiso R . . . . .
H233 H -0.4501 0.5175 0.3731 0.0513 1.0000 Uiso R . . . . .
H241 H -0.2831 0.3106 0.4304 0.0357 1.0000 Uiso R . . . . .
H242 H -0.2136 0.3314 0.4829 0.0348 1.0000 Uiso R . . . . .
H243 H -0.1552 0.3033 0.4334 0.0339 1.0000 Uiso R . . . . .
H251 H 0.0163 0.2989 0.4871 0.0219 1.0000 Uiso R . . . . .
H261 H -0.0538 0.4027 0.5018 0.0375 1.0000 Uiso R . . . . .
H262 H 0.0521 0.4098 0.5418 0.0387 1.0000 Uiso R . . . . .
H263 H -0.0367 0.3623 0.5547 0.0387 1.0000 Uiso R . . . . .
H271 H 0.2098 0.2826 0.5133 0.0415 1.0000 Uiso R . . . . .
H272 H 0.2134 0.3444 0.5441 0.0421 1.0000 Uiso R . . . . .
H273 H 0.1396 0.2932 0.5639 0.0418 1.0000 Uiso R . . . . .
H281 H 0.1982 0.4341 0.3877 0.0229 1.0000 Uiso R . . . . .
H291 H 0.0618 0.4841 0.4447 0.0398 1.0000 Uiso R . . . . .
H292 H 0.1491 0.4761 0.4946 0.0408 1.0000 Uiso R . . . . .
H293 H 0.1790 0.5141 0.4430 0.0407 1.0000 Uiso R . . . . .
H301 H 0.3411 0.3746 0.4386 0.0439 1.0000 Uiso R . . . . .
H302 H 0.3083 0.4090 0.4927 0.0428 1.0000 Uiso R . . . . .
H303 H 0.3590 0.4451 0.4430 0.0434 1.0000 Uiso R . . . . .
H331 H 0.1063 0.3833 0.0710 0.0283 1.0000 Uiso R . . . . .
H351 H 0.2282 0.5265 0.1550 0.0263 1.0000 Uiso R . . . . .
H371 H 0.0434 0.2978 0.1148 0.0347 1.0000 Uiso R . . . . .
H372 H 0.0189 0.3009 0.1775 0.0357 1.0000 Uiso R . . . . .
H373 H 0.1324 0.2780 0.1601 0.0354 1.0000 Uiso R . . . . .
H381 H 0.2298 0.5269 0.0523 0.0560 1.0000 Uiso R . . . . .
H382 H 0.1089 0.5075 0.0354 0.0565 1.0000 Uiso R . . . . .
H383 H 0.2075 0.4672 0.0205 0.0568 1.0000 Uiso R . . . . .
H391 H 0.1870 0.5286 0.2582 0.0332 1.0000 Uiso R . . . . .
H392 H 0.2123 0.4698 0.2910 0.0319 1.0000 Uiso R . . . . .
H393 H 0.3062 0.5023 0.2609 0.0344 1.0000 Uiso R . . . . .
H401 H 0.3581 0.4057 0.3278 0.0230 1.0000 Uiso R . . . . .
H411 H 0.4449 0.3236 0.3785 0.0434 1.0000 Uiso R . . . . .
H412 H 0.5304 0.3724 0.3618 0.0436 1.0000 Uiso R . . . . .
H413 H 0.5193 0.3127 0.3277 0.0436 1.0000 Uiso R . . . . .
H421 H 0.3952 0.4096 0.2262 0.0468 1.0000 Uiso R . . . . .
H422 H 0.4913 0.4332 0.2693 0.0475 1.0000 Uiso R . . . . .
H423 H 0.4983 0.3685 0.2443 0.0476 1.0000 Uiso R . . . . .
H431 H 0.2402 0.2414 0.2352 0.0229 1.0000 Uiso R . . . . .
H441 H 0.3599 0.2073 0.3130 0.0447 1.0000 Uiso R . . . . .
H442 H 0.4616 0.2328 0.2819 0.0447 1.0000 Uiso R . . . . .
H443 H 0.3881 0.1797 0.2560 0.0446 1.0000 Uiso R . . . . .
H451 H 0.3220 0.3119 0.1712 0.0487 1.0000 Uiso R . . . . .
H452 H 0.4388 0.2884 0.1958 0.0494 1.0000 Uiso R . . . . .
H453 H 0.3537 0.2434 0.1647 0.0503 1.0000 Uiso R . . . . .
H531 H -0.2541 0.2956 0.1830 0.0276 1.0000 Uiso R . . . . .
H541 H -0.2232 0.2385 0.1029 0.0311 1.0000 Uiso R . . . . .
H551 H -0.1738 0.2845 0.0214 0.0296 1.0000 Uiso R . . . . .
H561 H -0.1485 0.3888 0.0194 0.0327 1.0000 Uiso R . . . . .
H571 H -0.1821 0.4465 0.0983 0.0279 1.0000 Uiso R . . . . .
H591 H -0.4067 0.4368 0.1179 0.0285 1.0000 Uiso R . . . . .
H601 H -0.5466 0.5112 0.1132 0.0376 1.0000 Uiso R . . . . .
H611 H -0.5577 0.5812 0.1843 0.0372 1.0000 Uiso R . . . . .
H621 H -0.4280 0.5765 0.2623 0.0344 1.0000 Uiso R . . . . .
H631 H -0.2864 0.5043 0.2678 0.0274 1.0000 Uiso R . . . . .
H481 H 0.5619 0.2392 0.5637 0.0696 0.587(11) Uiso R . P 1 1 .
H482 H 0.4456 0.2737 0.5552 0.0683 0.587(11) Uiso R . P 1 1 .
H483 H 0.5375 0.2830 0.5124 0.0673 0.587(11) Uiso R . P 1 1 .
H491 H 0.5910 0.1429 0.4979 0.0744 0.587(11) Uiso R . P 1 1 .
H492 H 0.5828 0.1927 0.4490 0.0736 0.587(11) Uiso R . P 1 1 .
H493 H 0.5042 0.1351 0.4457 0.0733 0.587(11) Uiso R . P 1 1 .
H501 H 0.4443 0.1417 0.5657 0.0753 0.587(11) Uiso R . P 1 1 .
H502 H 0.3307 0.1769 0.5545 0.0745 0.587(11) Uiso R . P 1 1 .
H503 H 0.3570 0.1238 0.5143 0.0745 0.587(11) Uiso R . P 1 1 .
H4801 H 0.5495 0.2098 0.5665 0.0593 0.413(11) Uiso R . P 1 2 .
H4802 H 0.4315 0.2420 0.5619 0.0586 0.413(11) Uiso R . P 1 2 .
H4803 H 0.5289 0.2666 0.5244 0.0580 0.413(11) Uiso R . P 1 2 .
H4901 H 0.6206 0.1628 0.4814 0.0564 0.413(11) Uiso R . P 1 2 .
H4902 H 0.5785 0.2151 0.4409 0.0557 0.413(11) Uiso R . P 1 2 .
H4903 H 0.5374 0.1488 0.4287 0.0554 0.413(11) Uiso R . P 1 2 .
H5001 H 0.4606 0.1137 0.5408 0.0842 0.413(11) Uiso R . P 1 2 .
H5002 H 0.3387 0.1447 0.5371 0.0830 0.413(11) Uiso R . P 1 2 .
H5003 H 0.3817 0.1068 0.4860 0.0835 0.413(11) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.067562(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . Co1 . 2.9708(3) yes
Zr1 . P1 . 3.0419(4) yes
Zr1 . P2 . 3.0624(4) yes
Zr1 . P3 . 2.9958(5) yes
Zr1 . N1 . 2.1836(14) yes
Zr1 . N2 . 2.1815(14) yes
Zr1 . N3 . 2.1734(14) yes
Zr1 . N5 . 1.9033(14) yes
Co1 . P1 . 2.3272(5) yes
Co1 . P2 . 2.3273(5) yes
Co1 . P3 . 2.3181(5) yes
Co1 . C46 . 1.9196(18) yes
P1 . N1 . 1.6813(14) yes
P1 . C10 . 1.8700(17) yes
P1 . C13 . 1.8583(17) yes
P2 . N2 . 1.6723(14) yes
P2 . C25 . 1.8690(17) yes
P2 . C28 . 1.8660(18) yes
P3 . N3 . 1.6695(14) yes
P3 . C40 . 1.8603(18) yes
P3 . C43 . 1.8591(18) yes
N1 . C1 . 1.434(2) yes
N2 . C16 . 1.439(2) yes
N3 . C31 . 1.441(2) yes
N5 . N6 . 1.329(2) yes
N6 . C51 . 1.301(2) yes
N40 . C46 . 1.135(6) yes
N40 . C47 . 1.469(7) yes
N400 . C46 . 1.187(8) yes
N400 . C470 . 1.454(10) yes
C1 . C2 . 1.409(2) yes
C1 . C6 . 1.411(2) yes
C2 . C3 . 1.394(2) yes
C2 . C7 . 1.504(3) yes
C3 . C4 . 1.387(3) yes
C3 . H31 . 0.926 no
C4 . C5 . 1.383(3) yes
C4 . C8 . 1.506(3) yes
C5 . C6 . 1.394(2) yes
C5 . H51 . 0.931 no
C6 . C9 . 1.501(2) yes
C7 . H71 . 0.974 no
C7 . H72 . 0.952 no
C7 . H73 . 0.959 no
C8 . H81 . 0.943 no
C8 . H82 . 0.940 no
C8 . H83 . 0.926 no
C9 . H91 . 0.950 no
C9 . H92 . 0.946 no
C9 . H93 . 0.951 no
C10 . C11 . 1.533(2) yes
C10 . C12 . 1.534(2) yes
C10 . H101 . 0.979 no
C11 . H111 . 0.962 no
C11 . H112 . 0.964 no
C11 . H113 . 0.961 no
C12 . H121 . 0.962 no
C12 . H122 . 0.956 no
C12 . H123 . 0.949 no
C13 . C14 . 1.533(2) yes
C13 . C15 . 1.535(2) yes
C13 . H131 . 0.987 no
C14 . H141 . 0.952 no
C14 . H142 . 0.959 no
C14 . H143 . 0.958 no
C15 . H151 . 0.961 no
C15 . H152 . 0.961 no
C15 . H153 . 0.962 no
C16 . C17 . 1.411(2) yes
C16 . C21 . 1.409(2) yes
C17 . C18 . 1.393(2) yes
C17 . C22 . 1.497(3) yes
C18 . C19 . 1.384(3) yes
C18 . H181 . 0.935 no
C19 . C20 . 1.380(3) yes
C19 . C23 . 1.509(3) yes
C20 . C21 . 1.393(2) yes
C20 . H201 . 0.947 no
C21 . C24 . 1.503(3) yes
C22 . H221 . 0.912 no
C22 . H222 . 0.928 no
C22 . H223 . 0.931 no
C23 . H231 . 0.953 no
C23 . H232 . 0.960 no
C23 . H233 . 0.965 no
C24 . H241 . 0.954 no
C24 . H242 . 0.935 no
C24 . H243 . 0.942 no
C25 . C26 . 1.535(2) yes
C25 . C27 . 1.529(2) yes
C25 . H251 . 0.975 no
C26 . H261 . 0.957 no
C26 . H262 . 0.946 no
C26 . H263 . 0.956 no
C27 . H271 . 0.945 no
C27 . H272 . 0.959 no
C27 . H273 . 0.944 no
C28 . C29 . 1.528(3) yes
C28 . C30 . 1.531(3) yes
C28 . H281 . 0.967 no
C29 . H291 . 0.952 no
C29 . H292 . 0.953 no
C29 . H293 . 0.956 no
C30 . H301 . 0.972 no
C30 . H302 . 0.967 no
C30 . H303 . 0.974 no
C31 . C32 . 1.412(2) yes
C31 . C36 . 1.404(2) yes
C32 . C33 . 1.384(2) yes
C32 . C37 . 1.500(2) yes
C33 . C34 . 1.387(3) yes
C33 . H331 . 0.930 no
C34 . C35 . 1.379(3) yes
C34 . C38 . 1.509(3) yes
C35 . C36 . 1.397(2) yes
C35 . H351 . 0.927 no
C36 . C39 . 1.500(2) yes
C37 . H371 . 0.959 no
C37 . H372 . 0.945 no
C37 . H373 . 0.952 no
C38 . H381 . 0.958 no
C38 . H382 . 0.943 no
C38 . H383 . 0.938 no
C39 . H391 . 0.950 no
C39 . H392 . 0.949 no
C39 . H393 . 0.949 no
C40 . C41 . 1.529(3) yes
C40 . C42 . 1.528(3) yes
C40 . H401 . 0.955 no
C41 . H411 . 0.953 no
C41 . H412 . 0.952 no
C41 . H413 . 0.968 no
C42 . H421 . 0.970 no
C42 . H422 . 0.964 no
C42 . H423 . 0.963 no
C43 . C44 . 1.523(3) yes
C43 . C45 . 1.529(3) yes
C43 . H431 . 0.973 no
C44 . H441 . 0.955 no
C44 . H442 . 0.959 no
C44 . H443 . 0.965 no
C45 . H451 . 0.955 no
C45 . H452 . 0.962 no
C45 . H453 . 0.973 no
C47 . C48 . 1.513(7) yes
C47 . C49 . 1.552(7) yes
C47 . C50 . 1.548(7) yes
C48 . H481 . 0.977 no
C48 . H482 . 0.955 no
C48 . H483 . 0.955 no
C49 . H491 . 0.976 no
C49 . H492 . 0.966 no
C49 . H493 . 0.955 no
C50 . H501 . 0.975 no
C50 . H502 . 0.944 no
C50 . H503 . 0.970 no
C51 . C52 . 1.484(2) yes
C51 . C58 . 1.480(2) yes
C52 . C53 . 1.395(3) yes
C52 . C57 . 1.392(3) yes
C53 . C54 . 1.384(3) yes
C53 . H531 . 0.940 no
C54 . C55 . 1.381(3) yes
C54 . H541 . 0.931 no
C55 . C56 . 1.386(3) yes
C55 . H551 . 0.941 no
C56 . C57 . 1.382(3) yes
C56 . H561 . 0.946 no
C57 . H571 . 0.945 no
C58 . C59 . 1.398(3) yes
C58 . C63 . 1.399(3) yes
C59 . C60 . 1.396(3) yes
C59 . H591 . 0.945 no
C60 . C61 . 1.372(3) yes
C60 . H601 . 0.941 no
C61 . C62 . 1.390(3) yes
C61 . H611 . 0.951 no
C62 . C63 . 1.383(3) yes
C62 . H621 . 0.938 no
C63 . H631 . 0.953 no
C470 . C480 . 1.543(9) yes
C470 . C490 . 1.541(9) yes
C470 . C500 . 1.449(10) yes
C480 . H4801 . 0.968 no
C480 . H4802 . 0.955 no
C480 . H4803 . 0.995 no
C490 . H4901 . 0.972 no
C490 . H4902 . 0.953 no
C490 . H4903 . 0.951 no
C500 . H5001 . 0.974 no
C500 . H5002 . 0.971 no
C500 . H5003 . 0.956 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 . P1 . 45.522(9) yes
Co1 . Zr1 . P2 . 45.350(9) yes
P1 . Zr1 . P2 . 75.035(12) yes
Co1 . Zr1 . P3 . 45.720(10) yes
P1 . Zr1 . P3 . 76.994(12) yes
P2 . Zr1 . P3 . 76.979(12) yes
Co1 . Zr1 . N1 . 76.90(4) yes
P1 . Zr1 . N1 . 32.58(4) yes
P2 . Zr1 . N1 . 105.35(4) yes
P3 . Zr1 . N1 . 95.16(4) yes
Co1 . Zr1 . N2 . 76.47(4) yes
P1 . Zr1 . N2 . 93.65(4) yes
P2 . Zr1 . N2 . 31.92(4) yes
P3 . Zr1 . N2 . 106.35(4) yes
N1 . Zr1 . N2 . 114.34(5) yes
Co1 . Zr1 . N3 . 78.03(4) yes
P1 . Zr1 . N3 . 107.32(4) yes
P2 . Zr1 . N3 . 97.32(4) yes
P3 . Zr1 . N3 . 33.08(4) yes
N1 . Zr1 . N3 . 114.64(5) yes
Co1 . Zr1 . N5 . 172.51(4) yes
P1 . Zr1 . N5 . 138.25(4) yes
P2 . Zr1 . N5 . 127.20(4) yes
P3 . Zr1 . N5 . 137.06(4) yes
N1 . Zr1 . N5 . 108.22(6) yes
N2 . Zr1 . N3 . 116.59(5) yes
N2 . Zr1 . N5 . 96.27(6) yes
N3 . Zr1 . N5 . 104.07(6) yes
Zr1 . Co1 . P1 . 68.853(12) yes
Zr1 . Co1 . P2 . 69.407(12) yes
P1 . Co1 . P2 . 106.013(17) yes
Zr1 . Co1 . P3 . 67.709(12) yes
P1 . Co1 . P3 . 108.017(17) yes
P2 . Co1 . P3 . 108.532(17) yes
Zr1 . Co1 . C46 . 170.59(6) yes
P1 . Co1 . C46 . 105.44(6) yes
P2 . Co1 . C46 . 106.18(6) yes
P3 . Co1 . C46 . 121.66(6) yes
Co1 . P1 . Zr1 . 65.625(12) yes
Co1 . P1 . N1 . 107.93(5) yes
Co1 . P1 . C10 . 114.29(6) yes
Zr1 . P1 . C10 . 141.52(6) yes
N1 . P1 . C10 . 110.90(7) yes
Co1 . P1 . C13 . 109.94(6) yes
Zr1 . P1 . C13 . 109.77(6) yes
N1 . P1 . C13 . 107.56(7) yes
C10 . P1 . C13 . 106.03(8) yes
Co1 . P2 . Zr1 . 65.244(12) yes
Co1 . P2 . N2 . 107.49(5) yes
Co1 . P2 . C25 . 116.00(6) yes
Zr1 . P2 . C25 . 138.32(6) yes
N2 . P2 . C25 . 109.23(8) yes
Co1 . P2 . C28 . 108.63(6) yes
Zr1 . P2 . C28 . 112.45(6) yes
N2 . P2 . C28 . 109.04(8) yes
C25 . P2 . C28 . 106.29(8) yes
Zr1 . P3 . Co1 . 66.571(12) yes
Co1 . P3 . N3 . 110.49(5) yes
Zr1 . P3 . C40 . 138.19(6) yes
Co1 . P3 . C40 . 110.40(6) yes
N3 . P3 . C40 . 111.32(8) yes
Zr1 . P3 . C43 . 113.73(6) yes
Co1 . P3 . C43 . 108.30(6) yes
N3 . P3 . C43 . 109.44(8) yes
C40 . P3 . C43 . 106.76(8) yes
P1 . N1 . Zr1 . 103.05(7) yes
P1 . N1 . C1 . 129.93(11) yes
Zr1 . N1 . C1 . 126.02(10) yes
P2 . N2 . Zr1 . 104.47(7) yes
P2 . N2 . C16 . 130.49(11) yes
Zr1 . N2 . C16 . 123.44(10) yes
P3 . N3 . Zr1 . 101.64(7) yes
P3 . N3 . C31 . 128.14(11) yes
Zr1 . N3 . C31 . 128.67(11) yes
Zr1 . N5 . N6 . 158.22(12) yes
N5 . N6 . C51 . 122.29(15) yes
C46 . N40 . C47 . 175.4(6) yes
C46 . N400 . C470 . 179.9(7) yes
N1 . C1 . C2 . 120.33(15) yes
N1 . C1 . C6 . 121.14(15) yes
C2 . C1 . C6 . 118.27(15) yes
C1 . C2 . C3 . 119.60(17) yes
C1 . C2 . C7 . 122.14(16) yes
C3 . C2 . C7 . 118.21(16) yes
C2 . C3 . C4 . 122.55(17) yes
C2 . C3 . H31 . 118.8 no
C4 . C3 . H31 . 118.6 no
C3 . C4 . C5 . 117.27(16) yes
C3 . C4 . C8 . 121.60(18) yes
C5 . C4 . C8 . 121.12(18) yes
C4 . C5 . C6 . 122.44(17) yes
C4 . C5 . H51 . 118.4 no
C6 . C5 . H51 . 119.2 no
C1 . C6 . C5 . 119.75(16) yes
C1 . C6 . C9 . 122.68(15) yes
C5 . C6 . C9 . 117.55(16) yes
C2 . C7 . H71 . 110.0 no
C2 . C7 . H72 . 112.5 no
H71 . C7 . H72 . 107.1 no
C2 . C7 . H73 . 111.3 no
H71 . C7 . H73 . 108.6 no
H72 . C7 . H73 . 107.2 no
C4 . C8 . H81 . 111.1 no
C4 . C8 . H82 . 112.4 no
H81 . C8 . H82 . 110.1 no
C4 . C8 . H83 . 108.9 no
H81 . C8 . H83 . 109.0 no
H82 . C8 . H83 . 105.1 no
C6 . C9 . H91 . 110.3 no
C6 . C9 . H92 . 110.3 no
H91 . C9 . H92 . 107.8 no
C6 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 108.5 no
H92 . C9 . H93 . 110.1 no
P1 . C10 . C11 . 116.75(12) yes
P1 . C10 . C12 . 113.42(12) yes
C11 . C10 . C12 . 108.41(14) yes
P1 . C10 . H101 . 102.6 no
C11 . C10 . H101 . 108.6 no
C12 . C10 . H101 . 106.3 no
C10 . C11 . H111 . 112.1 no
C10 . C11 . H112 . 109.3 no
H111 . C11 . H112 . 108.9 no
C10 . C11 . H113 . 110.4 no
H111 . C11 . H113 . 108.0 no
H112 . C11 . H113 . 108.1 no
C10 . C12 . H121 . 114.3 no
C10 . C12 . H122 . 111.1 no
H121 . C12 . H122 . 108.0 no
C10 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 106.6 no
H122 . C12 . H123 . 107.1 no
P1 . C13 . C14 . 117.84(12) yes
P1 . C13 . C15 . 113.03(12) yes
C14 . C13 . C15 . 110.23(15) yes
P1 . C13 . H131 . 101.0 no
C14 . C13 . H131 . 106.9 no
C15 . C13 . H131 . 106.6 no
C13 . C14 . H141 . 111.1 no
C13 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 108.7 no
C13 . C14 . H143 . 111.0 no
H141 . C14 . H143 . 108.9 no
H142 . C14 . H143 . 107.6 no
C13 . C15 . H151 . 111.0 no
C13 . C15 . H152 . 110.5 no
H151 . C15 . H152 . 106.9 no
C13 . C15 . H153 . 110.2 no
H151 . C15 . H153 . 108.6 no
H152 . C15 . H153 . 109.4 no
N2 . C16 . C17 . 119.88(15) yes
N2 . C16 . C21 . 121.63(15) yes
C17 . C16 . C21 . 118.21(16) yes
C16 . C17 . C18 . 119.67(17) yes
C16 . C17 . C22 . 122.01(15) yes
C18 . C17 . C22 . 118.22(16) yes
C17 . C18 . C19 . 122.56(18) yes
C17 . C18 . H181 . 117.9 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 117.11(17) yes
C18 . C19 . C23 . 121.39(19) yes
C20 . C19 . C23 . 121.35(19) yes
C19 . C20 . C21 . 122.81(18) yes
C19 . C20 . H201 . 118.7 no
C21 . C20 . H201 . 118.5 no
C16 . C21 . C20 . 119.58(17) yes
C16 . C21 . C24 . 123.33(16) yes
C20 . C21 . C24 . 117.08(16) yes
C17 . C22 . H221 . 111.8 no
C17 . C22 . H222 . 113.1 no
H221 . C22 . H222 . 106.8 no
C17 . C22 . H223 . 110.7 no
H221 . C22 . H223 . 108.1 no
H222 . C22 . H223 . 106.0 no
C19 . C23 . H231 . 111.8 no
C19 . C23 . H232 . 110.1 no
H231 . C23 . H232 . 108.8 no
C19 . C23 . H233 . 110.1 no
H231 . C23 . H233 . 107.8 no
H232 . C23 . H233 . 108.1 no
C21 . C24 . H241 . 111.0 no
C21 . C24 . H242 . 110.0 no
H241 . C24 . H242 . 107.7 no
C21 . C24 . H243 . 111.2 no
H241 . C24 . H243 . 106.9 no
H242 . C24 . H243 . 109.8 no
P2 . C25 . C26 . 116.57(13) yes
P2 . C25 . C27 . 114.37(13) yes
C26 . C25 . C27 . 108.62(15) yes
P2 . C25 . H251 . 103.0 no
C26 . C25 . H251 . 107.3 no
C27 . C25 . H251 . 106.1 no
C25 . C26 . H261 . 113.7 no
C25 . C26 . H262 . 110.0 no
H261 . C26 . H262 . 107.7 no
C25 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 108.1 no
H262 . C26 . H263 . 107.5 no
C25 . C27 . H271 . 112.0 no
C25 . C27 . H272 . 111.4 no
H271 . C27 . H272 . 109.2 no
C25 . C27 . H273 . 109.9 no
H271 . C27 . H273 . 107.4 no
H272 . C27 . H273 . 106.6 no
P2 . C28 . C29 . 118.35(13) yes
P2 . C28 . C30 . 112.81(13) yes
C29 . C28 . C30 . 109.76(15) yes
P2 . C28 . H281 . 101.9 no
C29 . C28 . H281 . 106.9 no
C30 . C28 . H281 . 105.9 no
C28 . C29 . H291 . 112.8 no
C28 . C29 . H292 . 111.0 no
H291 . C29 . H292 . 107.6 no
C28 . C29 . H293 . 108.8 no
H291 . C29 . H293 . 108.1 no
H292 . C29 . H293 . 108.3 no
C28 . C30 . H301 . 112.3 no
C28 . C30 . H302 . 109.6 no
H301 . C30 . H302 . 107.7 no
C28 . C30 . H303 . 109.9 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 108.6 no
N3 . C31 . C32 . 119.55(15) yes
N3 . C31 . C36 . 121.77(15) yes
C32 . C31 . C36 . 118.55(16) yes
C31 . C32 . C33 . 119.58(16) yes
C31 . C32 . C37 . 121.83(16) yes
C33 . C32 . C37 . 118.59(16) yes
C32 . C33 . C34 . 122.42(17) yes
C32 . C33 . H331 . 118.7 no
C34 . C33 . H331 . 118.8 no
C33 . C34 . C35 . 117.34(17) yes
C33 . C34 . C38 . 120.69(18) yes
C35 . C34 . C38 . 121.96(18) yes
C34 . C35 . C36 . 122.57(17) yes
C34 . C35 . H351 . 119.5 no
C36 . C35 . H351 . 117.9 no
C31 . C36 . C35 . 119.19(16) yes
C31 . C36 . C39 . 123.32(16) yes
C35 . C36 . C39 . 117.49(16) yes
C32 . C37 . H371 . 111.8 no
C32 . C37 . H372 . 113.5 no
H371 . C37 . H372 . 107.9 no
C32 . C37 . H373 . 110.6 no
H371 . C37 . H373 . 106.1 no
H372 . C37 . H373 . 106.5 no
C34 . C38 . H381 . 111.3 no
C34 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 106.9 no
C34 . C38 . H383 . 111.4 no
H381 . C38 . H383 . 108.4 no
H382 . C38 . H383 . 109.0 no
C36 . C39 . H391 . 109.5 no
C36 . C39 . H392 . 111.3 no
H391 . C39 . H392 . 108.5 no
C36 . C39 . H393 . 111.7 no
H391 . C39 . H393 . 107.1 no
H392 . C39 . H393 . 108.6 no
P3 . C40 . C41 . 113.02(13) yes
P3 . C40 . C42 . 116.41(14) yes
C41 . C40 . C42 . 108.44(16) yes
P3 . C40 . H401 . 103.1 no
C41 . C40 . H401 . 107.1 no
C42 . C40 . H401 . 108.2 no
C40 . C41 . H411 . 111.6 no
C40 . C41 . H412 . 109.3 no
H411 . C41 . H412 . 109.0 no
C40 . C41 . H413 . 110.4 no
H411 . C41 . H413 . 108.4 no
H412 . C41 . H413 . 108.1 no
C40 . C42 . H421 . 113.4 no
C40 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 109.1 no
C40 . C42 . H423 . 108.9 no
H421 . C42 . H423 . 108.1 no
H422 . C42 . H423 . 107.8 no
P3 . C43 . C44 . 112.47(13) yes
P3 . C43 . C45 . 118.96(14) yes
C44 . C43 . C45 . 110.10(16) yes
P3 . C43 . H431 . 102.0 no
C44 . C43 . H431 . 106.2 no
C45 . C43 . H431 . 105.8 no
C43 . C44 . H441 . 112.1 no
C43 . C44 . H442 . 109.3 no
H441 . C44 . H442 . 109.3 no
C43 . C44 . H443 . 109.6 no
H441 . C44 . H443 . 107.1 no
H442 . C44 . H443 . 109.4 no
C43 . C45 . H451 . 112.1 no
C43 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 109.0 no
C43 . C45 . H453 . 108.2 no
H451 . C45 . H453 . 109.6 no
H452 . C45 . H453 . 108.6 no
Co1 . C46 . N40 . 173.6(3) yes
Co1 . C46 . N400 . 172.6(4) yes
N40 . C47 . C48 . 106.4(4) yes
N40 . C47 . C49 . 107.6(4) yes
C48 . C47 . C49 . 115.9(4) yes
N40 . C47 . C50 . 106.5(4) yes
C48 . C47 . C50 . 113.5(4) yes
C49 . C47 . C50 . 106.4(5) yes
C47 . C48 . H481 . 109.1 no
C47 . C48 . H482 . 109.6 no
H481 . C48 . H482 . 109.8 no
C47 . C48 . H483 . 110.6 no
H481 . C48 . H483 . 109.1 no
H482 . C48 . H483 . 108.5 no
C47 . C49 . H491 . 108.5 no
C47 . C49 . H492 . 105.6 no
H491 . C49 . H492 . 111.3 no
C47 . C49 . H493 . 111.5 no
H491 . C49 . H493 . 109.1 no
H492 . C49 . H493 . 110.7 no
C47 . C50 . H501 . 104.8 no
C47 . C50 . H502 . 110.0 no
H501 . C50 . H502 . 109.2 no
C47 . C50 . H503 . 112.5 no
H501 . C50 . H503 . 111.1 no
H502 . C50 . H503 . 109.2 no
N6 . C51 . C52 . 124.84(16) yes
N6 . C51 . C58 . 115.89(16) yes
C52 . C51 . C58 . 119.27(15) yes
C51 . C52 . C53 . 121.04(16) yes
C51 . C52 . C57 . 120.65(16) yes
C53 . C52 . C57 . 118.30(17) yes
C52 . C53 . C54 . 120.81(18) yes
C52 . C53 . H531 . 119.1 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 120.30(18) yes
C53 . C54 . H541 . 121.1 no
C55 . C54 . H541 . 118.6 no
C54 . C55 . C56 . 119.47(18) yes
C54 . C55 . H551 . 120.1 no
C56 . C55 . H551 . 120.4 no
C55 . C56 . C57 . 120.33(19) yes
C55 . C56 . H561 . 119.9 no
C57 . C56 . H561 . 119.7 no
C52 . C57 . C56 . 120.79(18) yes
C52 . C57 . H571 . 119.1 no
C56 . C57 . H571 . 120.1 no
C51 . C58 . C59 . 122.12(17) yes
C51 . C58 . C63 . 120.27(16) yes
C59 . C58 . C63 . 117.58(17) yes
C58 . C59 . C60 . 120.91(19) yes
C58 . C59 . H591 . 119.4 no
C60 . C59 . H591 . 119.7 no
C59 . C60 . C61 . 120.64(19) yes
C59 . C60 . H601 . 120.2 no
C61 . C60 . H601 . 119.1 no
C60 . C61 . C62 . 119.18(19) yes
C60 . C61 . H611 . 120.2 no
C62 . C61 . H611 . 120.7 no
C61 . C62 . C63 . 120.6(2) yes
C61 . C62 . H621 . 119.6 no
C63 . C62 . H621 . 119.8 no
C58 . C63 . C62 . 121.09(18) yes
C58 . C63 . H631 . 119.4 no
C62 . C63 . H631 . 119.5 no
N400 . C470 . C480 . 106.4(6) yes
N400 . C470 . C490 . 104.6(6) yes
C480 . C470 . C490 . 107.0(5) yes
N400 . C470 . C500 . 108.8(6) yes
C480 . C470 . C500 . 110.8(6) yes
C490 . C470 . C500 . 118.6(7) yes
C470 . C480 . H4801 . 108.0 no
C470 . C480 . H4802 . 109.9 no
H4801 . C480 . H4802 . 109.5 no
C470 . C480 . H4803 . 108.4 no
H4801 . C480 . H4803 . 110.8 no
H4802 . C480 . H4803 . 110.2 no
C470 . C490 . H4901 . 107.5 no
C470 . C490 . H4902 . 110.2 no
H4901 . C490 . H4902 . 109.2 no
C470 . C490 . H4903 . 108.3 no
H4901 . C490 . H4903 . 110.4 no
H4902 . C490 . H4903 . 111.2 no
C470 . C500 . H5001 . 106.6 no
C470 . C500 . H5002 . 111.0 no
H5001 . C500 . H5002 . 110.6 no
C470 . C500 . H5003 . 109.3 no
H5001 . C500 . H5003 . 108.3 no
H5002 . C500 . H5003 . 111.0 no


####################################################################### 
# 
# 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 1470015'
_audit_update_record             
;
2016-03-22 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2015-03-23
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'JK_858_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_vrf_THETM01_6                   
;

PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5733

RESPONSE: Crystals of this compound exhibited relatively weak diffraction 
patterns, with a sharp cutoff beyond ca. 24 degrees in theta.  Significant 
data beyond that resolution was not attainable.  Nonetheless, the structure
itself is unequivocally determined.  There is no ambiguity regarding 
atom types or stereochemistry.  Note also that this is a near-miss on 
satisfying the Alert B criterion, which cuts off at 24.12 degrees theta;
our data cut off at 24.04 degrees.
;
_vrf_PLAT023_6                   
;
PROBLEM:  Resolution (too) Low [sin(theta)/Lambda < 0.6]..  24.04 Degree. 

RESPONSE: Crystals of this compound exhibited relatively weak diffraction 
patterns, with a sharp cutoff beyond ca. 24 degrees in theta.  Significant 
data beyond that resolution was not attainable.  Nonetheless, the structure
itself is unequivocally determined.  There is no ambiguity regarding 
atom types or stereochemistry.  Note also that this is a near-miss on 
satisfying the Alert B criterion, which cuts off at 24.12 degrees theta;
our data cut off at 24.04 degrees.
;
_vrf_PLAT201_6                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8      
         
RESPONSE: Disordered C, N and O atoms were refined by using isotropic
displacement parameters.
;
_vrf_PLAT220_6                   
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ... 7.8 Ratio

RESPONSE: The warning is appropriate, but may be ignored owing
to remaining unresolved disorder in e.g., the isopropyl C atoms,
disorder in which could not be modeled.  The range between those atoms
and e.g., ipso-phenyl C atoms is quite large, as the Alert 
correctly points out.
;
_vrf_PLAT222_6                   
;
PROBLEM: Large Non-Solvent    H     Ueq(max)/Ueq(min) ...  8.3 Ratio

RESPONSE:The warning is appropriate, but may be ignored owing
to remaining unresolved disorder in e.g., the isopropyl C atoms,
disorder in which could not be modeled.  The H atoms on the pheny 
rings and isopropyl methyl groups have Uiso's that span a large 
range, as the Alert correctly points out.
;

_cell_length_a                   15.3717(4)
_cell_length_b                   16.3072(4)
_cell_length_c                   27.7262(7)
_cell_angle_alpha                87.6338(11)
_cell_angle_beta                 86.3298(11)
_cell_angle_gamma                69.9841(12)
_cell_volume                     6515.52(16)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C59 H95 Co1 N5 O1 P3 Zr1 
# Dc =      1.16 Fooo =   2416.00 Mu =      5.27 M =   2267.02
# Found Formula = C59 H95 Co1 N5 O1 P3 Zr1 
# Dc =      1.16 FOOO =   2416.00 Mu =      5.27 M =   2267.04

_chemical_formula_sum            'C59 H95 Co1 N5 O1 P3 Zr1'
_chemical_formula_moiety         'C59 H95 Co1 N5 O1 P3 Zr1'
_chemical_compound_source        ?
_chemical_formula_weight         1133.52


_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2
_cell_measurement_theta_max      24
_cell_measurement_temperature    120

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2416.000
_exptl_absorpt_coefficient_mu    0.527

# Sheldrick geometric approximatio 0.92 0.96 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            20534
_reflns_number_total             20534
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 20534 
# Theoretical number of reflections is about 41133 


_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         24.044
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        24.044
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      340.20

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.93
_refine_diff_density_max         1.09


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         20534
_refine_ls_number_restraints     6
_refine_ls_number_parameters     1254
_oxford_refine_ls_R_factor_ref   0.0716
_refine_ls_wR_factor_ref         0.1088
_refine_ls_goodness_of_fit_ref   0.9702
_refine_ls_shift/su_max          0.0073762
_refine_ls_shift/su_mean         0.0000925


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        20534
_refine_ls_R_factor_all          0.0716
_refine_ls_wR_factor_all         0.1088

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15320
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_gt          0.1013

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 9.15P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zr1 Zr 0.79852(2) 0.44795(2) 0.684771(12) 0.0152 1.0000 Uani . . . . . .
Zr2 Zr 1.02441(2) 0.73485(2) 0.814021(12) 0.0148 1.0000 Uani . . . . . .
Co1 Co 0.69995(3) 0.36710(3) 0.647502(18) 0.0188 1.0000 Uani . . . . . .
Co2 Co 1.09001(3) 0.86159(3) 0.838065(18) 0.0185 1.0000 Uani . . . . . .
P1 P 0.66009(7) 0.38183(6) 0.72707(3) 0.0168 1.0000 Uani . . . . . .
P2 P 0.84890(7) 0.29318(6) 0.62586(3) 0.0182 1.0000 Uani . . . . . .
P3 P 0.66010(7) 0.50242(6) 0.61370(3) 0.0197 1.0000 Uani . . . . . .
P4 P 1.14148(7) 0.74978(6) 0.89025(3) 0.0209 1.0000 Uani . . . . . .
P5 P 0.93485(7) 0.91607(6) 0.84193(3) 0.0184 1.0000 Uani . . . . . .
P6 P 1.15152(7) 0.81520(6) 0.76421(3) 0.0185 1.0000 Uani . . . . . .
O2 O 0.9470(2) 0.4665(2) 0.78634(11) 0.0288(9) 0.848(5) Uiso . . P 1 1 .
N1 N 0.7383(2) 0.41724(18) 0.75141(10) 0.0173 1.0000 Uani . . . . . .
N2 N 0.9105(2) 0.35065(18) 0.64643(10) 0.0169 1.0000 Uani . . . . . .
N3 N 0.7103(2) 0.55871(19) 0.64569(10) 0.0180 1.0000 Uani . . . . . .
N4 N 0.5951(2) 0.2678(2) 0.60050(12) 0.0259 1.0000 Uani . . . . . .
N5 N 0.9698(4) 0.6454(4) 0.7794(2) 0.020(2) 0.848(5) Uiso . . P 1 1 .
N6 N 0.9574(3) 0.6358(3) 0.82358(16) 0.0294(11) 0.848(5) Uiso . . P 1 1 .
N7 N 1.1153(2) 0.66533(18) 0.86963(10) 0.0179 1.0000 Uani . . . . . .
N8 N 0.8955(2) 0.83266(18) 0.83594(10) 0.0164 1.0000 Uani . . . . . .
N9 N 1.0889(2) 0.75620(18) 0.74509(10) 0.0172 1.0000 Uani . . . . . .
N10 N 1.1652(3) 0.9953(2) 0.87300(13) 0.0368 1.0000 Uani . . . . . .
C1 C 0.7489(3) 0.4408(2) 0.79997(13) 0.0188 1.0000 Uani . . . . . .
C2 C 0.7226(3) 0.5290(2) 0.81162(13) 0.0205 1.0000 Uani . . . . . .
C3 C 0.7346(3) 0.5513(3) 0.85783(14) 0.0266 1.0000 Uani . . . . . .
C4 C 0.7725(3) 0.4901(3) 0.89316(14) 0.0283 1.0000 Uani . . . . . .
C5 C 0.8034(3) 0.4033(3) 0.88015(13) 0.0262 1.0000 Uani . . . . . .
C6 C 0.7936(3) 0.3773(2) 0.83451(13) 0.0201 1.0000 Uani . . . . . .
C7 C 0.6833(3) 0.6018(2) 0.77555(14) 0.0298 1.0000 Uani . . . . . .
C8 C 0.7828(4) 0.5158(3) 0.94398(15) 0.0440 1.0000 Uani . . . . . .
C9 C 0.8366(3) 0.2815(2) 0.82397(14) 0.0248 1.0000 Uani . . . . . .
C10 C 0.6610(3) 0.2782(2) 0.75875(13) 0.0217 1.0000 Uani . . . . . .
C11 C 0.6220(3) 0.2883(3) 0.81111(14) 0.0280 1.0000 Uani . . . . . .
C12 C 0.6148(3) 0.2263(3) 0.73123(14) 0.0289 1.0000 Uani . . . . . .
C13 C 0.5425(3) 0.4632(2) 0.74082(14) 0.0224 1.0000 Uani . . . . . .
C14 C 0.4654(3) 0.4335(3) 0.72428(16) 0.0325 1.0000 Uani . . . . . .
C15 C 0.5174(3) 0.4991(3) 0.79216(14) 0.0299 1.0000 Uani . . . . . .
C16 C 1.0079(3) 0.3368(2) 0.64877(14) 0.0215 1.0000 Uani . . . . . .
C17 C 1.0579(3) 0.3666(2) 0.61180(14) 0.0232 1.0000 Uani . . . . . .
C18 C 1.1483(3) 0.3627(3) 0.61980(16) 0.0314 1.0000 Uani . . . . . .
C19 C 1.1911(3) 0.3310(3) 0.66235(17) 0.0342 1.0000 Uani . . . . . .
C20 C 1.1425(3) 0.3001(3) 0.69729(16) 0.0321 1.0000 Uani . . . . . .
C21 C 1.0520(3) 0.3025(2) 0.69200(14) 0.0252 1.0000 Uani . . . . . .
C22 C 1.0192(3) 0.4024(3) 0.56412(14) 0.0297 1.0000 Uani . . . . . .
C23 C 1.2887(3) 0.3292(3) 0.6702(2) 0.0532 1.0000 Uani . . . . . .
C24 C 1.0022(3) 0.2723(3) 0.73332(14) 0.0332 1.0000 Uani . . . . . .
C25 C 0.8827(3) 0.2737(2) 0.56028(13) 0.0224 1.0000 Uani . . . . . .
C26 C 0.9830(3) 0.2192(3) 0.54719(14) 0.0301 1.0000 Uani . . . . . .
C27 C 0.8178(3) 0.2395(3) 0.53394(14) 0.0340 1.0000 Uani . . . . . .
C28 C 0.8866(3) 0.1821(2) 0.65555(14) 0.0224 1.0000 Uani . . . . . .
C29 C 0.9906(3) 0.1279(2) 0.65150(14) 0.0278 1.0000 Uani . . . . . .
C30 C 0.8306(3) 0.1256(3) 0.64221(16) 0.0327 1.0000 Uani . . . . . .
C31 C 0.7094(2) 0.6472(2) 0.64083(13) 0.0183 1.0000 Uani . . . . . .
C32 C 0.6349(3) 0.7190(2) 0.65897(13) 0.0208 1.0000 Uani . . . . . .
C33 C 0.6372(3) 0.8035(2) 0.65112(14) 0.0269 1.0000 Uani . . . . . .
C34 C 0.7119(3) 0.8202(2) 0.62763(14) 0.0264 1.0000 Uani . . . . . .
C35 C 0.7878(3) 0.7494(2) 0.61366(13) 0.0235 1.0000 Uani . . . . . .
C36 C 0.7884(3) 0.6638(2) 0.62052(13) 0.0210 1.0000 Uani . . . . . .
C37 C 0.5515(3) 0.7120(3) 0.68754(14) 0.0274 1.0000 Uani . . . . . .
C38 C 0.7104(3) 0.9124(3) 0.61884(17) 0.0376 1.0000 Uani . . . . . .
C39 C 0.8742(3) 0.5906(2) 0.60396(14) 0.0266 1.0000 Uani . . . . . .
C40 C 0.5322(3) 0.5636(3) 0.61359(14) 0.0259 1.0000 Uani . . . . . .
C41 C 0.5009(3) 0.6498(3) 0.58438(15) 0.0321 1.0000 Uani . . . . . .
C42 C 0.4742(3) 0.5088(3) 0.60121(15) 0.0336 1.0000 Uani . . . . . .
C43 C 0.7025(3) 0.5035(3) 0.54920(13) 0.0255 1.0000 Uani . . . . . .
C44 C 0.6524(3) 0.4622(3) 0.51699(15) 0.0378 1.0000 Uani . . . . . .
C45 C 0.7067(3) 0.5884(3) 0.52541(14) 0.0315 1.0000 Uani . . . . . .
C46 C 0.6324(3) 0.3094(2) 0.61827(13) 0.0206 1.0000 Uani . . . . . .
C47 C 0.5526(3) 0.2098(3) 0.58084(15) 0.0331 1.0000 Uani . . . . . .
C48 C 0.6239(4) 0.1509(4) 0.5450(2) 0.0714 1.0000 Uani . . . . . .
C49 C 0.5290(3) 0.1562(3) 0.62234(16) 0.0383 1.0000 Uani . . . . . .
C50 C 0.4662(4) 0.2669(4) 0.55666(19) 0.0605 1.0000 Uani . . . . . .
C51 C 1.0470(4) 0.3714(4) 0.8391(2) 0.0429(16) 0.848(5) Uiso . . P 1 1 .
C52 C 1.0276(5) 0.4533(4) 0.8128(2) 0.0427(19) 0.848(5) Uiso . . P 1 1 .
C53 C 0.9255(3) 0.5250(3) 0.74942(16) 0.0213(11) 0.848(5) Uiso . . P 1 1 .
C54 C 0.9435(3) 0.5998(3) 0.74357(18) 0.0230(11) 0.848(5) Uiso . . P 1 1 .
C55 C 1.1357(3) 0.5783(2) 0.88945(13) 0.0206 1.0000 Uani . . . . . .
C56 C 1.2194(3) 0.5116(2) 0.87746(13) 0.0216 1.0000 Uani . . . . . .
C57 C 1.2385(3) 0.4291(2) 0.89888(14) 0.0262 1.0000 Uani . . . . . .
C58 C 1.1769(3) 0.4081(2) 0.93074(13) 0.0277 1.0000 Uani . . . . . .
C59 C 1.0916(3) 0.4726(3) 0.93998(14) 0.0309 1.0000 Uani . . . . . .
C60 C 1.0698(3) 0.5564(2) 0.92009(14) 0.0255 1.0000 Uani . . . . . .
C61 C 0.9752(3) 0.6205(3) 0.93164(17) 0.0408 1.0000 Uani . . . . . .
C62 C 1.1997(3) 0.3179(3) 0.95345(16) 0.0426 1.0000 Uani . . . . . .
C63 C 1.2921(3) 0.5250(3) 0.84237(14) 0.0271 1.0000 Uani . . . . . .
C64 C 1.0796(3) 0.7777(3) 0.95071(13) 0.0279 1.0000 Uani . . . . . .
C65 C 1.1040(4) 0.7105(3) 0.99241(16) 0.0512 1.0000 Uani . . . . . .
C66 C 1.0789(3) 0.8651(3) 0.96902(15) 0.0369 1.0000 Uani . . . . . .
C67 C 1.2682(3) 0.7107(3) 0.90174(15) 0.0284 1.0000 Uani . . . . . .
C68 C 1.3057(3) 0.6360(3) 0.93827(16) 0.0430 1.0000 Uani . . . . . .
C69 C 1.3037(3) 0.7842(3) 0.91370(16) 0.0354 1.0000 Uani . . . . . .
C70 C 0.8038(2) 0.8292(2) 0.83674(13) 0.0176 1.0000 Uani . . . . . .
C71 C 0.7614(3) 0.8285(2) 0.79303(14) 0.0212 1.0000 Uani . . . . . .
C72 C 0.6724(3) 0.8230(2) 0.79484(15) 0.0279 1.0000 Uani . . . . . .
C73 C 0.6231(3) 0.8184(2) 0.83775(17) 0.0307 1.0000 Uani . . . . . .
C74 C 0.6673(3) 0.8152(3) 0.87989(16) 0.0323 1.0000 Uani . . . . . .
C75 C 0.7563(3) 0.8188(2) 0.88055(14) 0.0232 1.0000 Uani . . . . . .
C76 C 0.8082(3) 0.8317(3) 0.74460(13) 0.0275 1.0000 Uani . . . . . .
C77 C 0.5259(3) 0.8149(3) 0.8389(2) 0.0524 1.0000 Uani . . . . . .
C78 C 0.7974(3) 0.8115(3) 0.92867(14) 0.0350 1.0000 Uani . . . . . .
C79 C 0.8932(3) 0.9929(2) 0.79028(14) 0.0230 1.0000 Uani . . . . . .
C80 C 0.7882(3) 1.0365(3) 0.78615(15) 0.0338 1.0000 Uani . . . . . .
C81 C 0.9404(3) 1.0617(3) 0.78431(15) 0.0331 1.0000 Uani . . . . . .
C82 C 0.8765(3) 0.9777(2) 0.89723(14) 0.0255 1.0000 Uani . . . . . .
C83 C 0.7699(3) 1.0149(3) 0.90160(15) 0.0356 1.0000 Uani . . . . . .
C84 C 0.9130(3) 1.0514(3) 0.90747(16) 0.0403 1.0000 Uani . . . . . .
C85 C 1.0911(2) 0.7183(2) 0.69910(12) 0.0176 1.0000 Uani . . . . . .
C86 C 1.1388(2) 0.6286(2) 0.69232(13) 0.0187 1.0000 Uani . . . . . .
C87 C 1.1423(3) 0.5934(2) 0.64679(13) 0.0231 1.0000 Uani . . . . . .
C88 C 1.0992(3) 0.6434(3) 0.60807(13) 0.0228 1.0000 Uani . . . . . .
C89 C 1.0472(3) 0.7298(3) 0.61597(13) 0.0227 1.0000 Uani . . . . . .
C90 C 1.0406(2) 0.7680(2) 0.66087(13) 0.0185 1.0000 Uani . . . . . .
C91 C 1.1859(3) 0.5690(2) 0.73222(14) 0.0255 1.0000 Uani . . . . . .
C92 C 1.1086(3) 0.6046(3) 0.55842(14) 0.0326 1.0000 Uani . . . . . .
C93 C 0.9771(3) 0.8611(2) 0.66605(14) 0.0246 1.0000 Uani . . . . . .
C94 C 1.2754(3) 0.7424(2) 0.75971(14) 0.0245 1.0000 Uani . . . . . .
C95 C 1.3178(3) 0.7019(3) 0.71119(15) 0.0308 1.0000 Uani . . . . . .
C96 C 1.3406(3) 0.7827(3) 0.78134(16) 0.0330 1.0000 Uani . . . . . .
C97 C 1.1440(3) 0.9075(2) 0.72028(13) 0.0232 1.0000 Uani . . . . . .
C98 C 1.1839(3) 0.8853(3) 0.66818(14) 0.0292 1.0000 Uani . . . . . .
C99 C 1.1840(3) 0.9737(3) 0.73901(15) 0.0299 1.0000 Uani . . . . . .
C100 C 1.1377(3) 0.9423(3) 0.85831(14) 0.0265 1.0000 Uani . . . . . .
C101 C 1.2030(3) 1.0587(3) 0.88825(17) 0.0357 1.0000 Uani . . . . . .
C102 C 1.1593(5) 1.1414(3) 0.8609(3) 0.0941 1.0000 Uani . . . . . .
C103 C 1.1858(5) 1.0664(4) 0.9420(2) 0.0894 1.0000 Uani . . . . . .
C104 C 1.3067(4) 1.0251(4) 0.8762(3) 0.0887 1.0000 Uani . . . . . .
C105 C 0.5206(5) 0.9773(4) 0.2601(2) 0.0875 1.0000 Uani . . . . . .
C106 C 0.5342(4) 0.9150(3) 0.2190(2) 0.0537 1.0000 Uani . . . . . .
C107 C 0.6066(4) 0.8358(4) 0.2193(2) 0.0600 1.0000 Uani . . . . . .
C108 C 0.6193(4) 0.7790(4) 0.1816(2) 0.0642 1.0000 Uani . . . . . .
C109 C 0.5621(4) 0.7996(3) 0.1434(2) 0.0573 1.0000 Uani . . . . . .
C110 C 0.4910(3) 0.8790(3) 0.1436(2) 0.0525 1.0000 Uani . . . . . .
C111 C 0.4770(3) 0.9364(3) 0.1805(2) 0.0513 1.0000 Uani . . . . . .
C112 C 0.2604(5) 1.1867(4) 0.5154(2) 0.0848 1.0000 Uani . . . . . .
C113 C 0.3023(4) 1.1184(4) 0.5494(2) 0.0622 1.0000 Uani . . . . . .
C114 C 0.3776(3) 1.0451(3) 0.5355(2) 0.0523 1.0000 Uani . . . . . .
C115 C 0.4132(5) 0.9791(5) 0.5707(2) 0.0819 1.0000 Uani . . . . . .
C116 C 0.3818(5) 0.9859(5) 0.6169(3) 0.0872 1.0000 Uani . . . . . .
C117 C 0.3057(4) 1.0598(4) 0.6284(3) 0.0775 1.0000 Uani . . . . . .
C118 C 0.2657(4) 1.1261(4) 0.59678(19) 0.0536 1.0000 Uani . . . . . .
H31 H 0.7160 0.6096 0.8651 0.0319 1.0000 Uiso R . . . . .
H51 H 0.8313 0.3599 0.9031 0.0303 1.0000 Uiso R . . . . .
H71 H 0.7302 0.6244 0.7638 0.0456 1.0000 Uiso R . . . . .
H72 H 0.6329 0.6470 0.7898 0.0451 1.0000 Uiso R . . . . .
H73 H 0.6617 0.5824 0.7490 0.0452 1.0000 Uiso R . . . . .
H81 H 0.7663 0.5777 0.9453 0.0659 1.0000 Uiso R . . . . .
H82 H 0.7423 0.4975 0.9659 0.0659 1.0000 Uiso R . . . . .
H83 H 0.8455 0.4889 0.9537 0.0659 1.0000 Uiso R . . . . .
H91 H 0.7998 0.2494 0.8390 0.0369 1.0000 Uiso R . . . . .
H92 H 0.8430 0.2710 0.7897 0.0371 1.0000 Uiso R . . . . .
H93 H 0.8977 0.2568 0.8365 0.0372 1.0000 Uiso R . . . . .
H101 H 0.7255 0.2431 0.7593 0.0259 1.0000 Uiso R . . . . .
H111 H 0.6428 0.3286 0.8283 0.0414 1.0000 Uiso R . . . . .
H113 H 0.5548 0.3092 0.8123 0.0412 1.0000 Uiso R . . . . .
H112 H 0.6421 0.2322 0.8277 0.0417 1.0000 Uiso R . . . . .
H121 H 0.6438 0.2121 0.6998 0.0430 1.0000 Uiso R . . . . .
H123 H 0.6208 0.1736 0.7487 0.0424 1.0000 Uiso R . . . . .
H122 H 0.5502 0.2589 0.7291 0.0425 1.0000 Uiso R . . . . .
H131 H 0.5414 0.5126 0.7200 0.0268 1.0000 Uiso R . . . . .
H142 H 0.4528 0.3921 0.7477 0.0488 1.0000 Uiso R . . . . .
H141 H 0.4821 0.4050 0.6932 0.0485 1.0000 Uiso R . . . . .
H143 H 0.4082 0.4826 0.7208 0.0486 1.0000 Uiso R . . . . .
H152 H 0.4640 0.5513 0.7916 0.0447 1.0000 Uiso R . . . . .
H151 H 0.5679 0.5128 0.8039 0.0444 1.0000 Uiso R . . . . .
H153 H 0.5043 0.4564 0.8137 0.0448 1.0000 Uiso R . . . . .
H181 H 1.1807 0.3832 0.5950 0.0377 1.0000 Uiso R . . . . .
H201 H 1.1702 0.2768 0.7262 0.0381 1.0000 Uiso R . . . . .
H221 H 1.0293 0.4568 0.5570 0.0448 1.0000 Uiso R . . . . .
H223 H 0.9547 0.4132 0.5649 0.0444 1.0000 Uiso R . . . . .
H222 H 1.0488 0.3638 0.5387 0.0446 1.0000 Uiso R . . . . .
H231 H 1.2958 0.3402 0.7032 0.0801 1.0000 Uiso R . . . . .
H233 H 1.3014 0.3725 0.6492 0.0803 1.0000 Uiso R . . . . .
H232 H 1.3316 0.2725 0.6616 0.0797 1.0000 Uiso R . . . . .
H241 H 1.0450 0.2350 0.7548 0.0505 1.0000 Uiso R . . . . .
H243 H 0.9654 0.2413 0.7223 0.0501 1.0000 Uiso R . . . . .
H242 H 0.9618 0.3209 0.7514 0.0500 1.0000 Uiso R . . . . .
H251 H 0.8735 0.3312 0.5463 0.0261 1.0000 Uiso R . . . . .
H262 H 1.0251 0.2305 0.5679 0.0450 1.0000 Uiso R . . . . .
H261 H 0.9908 0.1582 0.5502 0.0449 1.0000 Uiso R . . . . .
H263 H 0.9995 0.2310 0.5141 0.0448 1.0000 Uiso R . . . . .
H272 H 0.7544 0.2715 0.5423 0.0504 1.0000 Uiso R . . . . .
H271 H 0.8295 0.1789 0.5422 0.0507 1.0000 Uiso R . . . . .
H273 H 0.8278 0.2441 0.4995 0.0506 1.0000 Uiso R . . . . .
H281 H 0.8715 0.1943 0.6893 0.0261 1.0000 Uiso R . . . . .
H291 H 1.0039 0.0841 0.6768 0.0420 1.0000 Uiso R . . . . .
H292 H 1.0048 0.0992 0.6211 0.0418 1.0000 Uiso R . . . . .
H293 H 1.0286 0.1639 0.6543 0.0419 1.0000 Uiso R . . . . .
H301 H 0.8413 0.0775 0.6647 0.0489 1.0000 Uiso R . . . . .
H302 H 0.8507 0.1032 0.6106 0.0488 1.0000 Uiso R . . . . .
H303 H 0.7661 0.1594 0.6436 0.0491 1.0000 Uiso R . . . . .
H331 H 0.5864 0.8505 0.6622 0.0316 1.0000 Uiso R . . . . .
H351 H 0.8404 0.7581 0.5986 0.0277 1.0000 Uiso R . . . . .
H371 H 0.5412 0.7457 0.7160 0.0407 1.0000 Uiso R . . . . .
H373 H 0.5595 0.6531 0.6973 0.0407 1.0000 Uiso R . . . . .
H372 H 0.4956 0.7354 0.6704 0.0410 1.0000 Uiso R . . . . .
H381 H 0.6494 0.9517 0.6151 0.0564 1.0000 Uiso R . . . . .
H383 H 0.7346 0.9316 0.6446 0.0567 1.0000 Uiso R . . . . .
H382 H 0.7465 0.9160 0.5903 0.0567 1.0000 Uiso R . . . . .
H391 H 0.8582 0.5443 0.5921 0.0405 1.0000 Uiso R . . . . .
H393 H 0.9092 0.6098 0.5787 0.0399 1.0000 Uiso R . . . . .
H392 H 0.9118 0.5684 0.6302 0.0404 1.0000 Uiso R . . . . .
H401 H 0.5152 0.5789 0.6476 0.0305 1.0000 Uiso R . . . . .
H412 H 0.4386 0.6843 0.5943 0.0473 1.0000 Uiso R . . . . .
H411 H 0.5410 0.6822 0.5881 0.0478 1.0000 Uiso R . . . . .
H413 H 0.5035 0.6371 0.5509 0.0477 1.0000 Uiso R . . . . .
H422 H 0.4097 0.5387 0.6087 0.0498 1.0000 Uiso R . . . . .
H421 H 0.4822 0.4978 0.5675 0.0500 1.0000 Uiso R . . . . .
H423 H 0.4932 0.4538 0.6187 0.0500 1.0000 Uiso R . . . . .
H431 H 0.7654 0.4644 0.5490 0.0308 1.0000 Uiso R . . . . .
H441 H 0.6868 0.4478 0.4863 0.0565 1.0000 Uiso R . . . . .
H442 H 0.5912 0.5025 0.5114 0.0560 1.0000 Uiso R . . . . .
H443 H 0.6467 0.4106 0.5319 0.0569 1.0000 Uiso R . . . . .
H451 H 0.6456 0.6271 0.5191 0.0468 1.0000 Uiso R . . . . .
H452 H 0.7432 0.5761 0.4955 0.0468 1.0000 Uiso R . . . . .
H453 H 0.7338 0.6168 0.5458 0.0467 1.0000 Uiso R . . . . .
H481 H 0.6817 0.1200 0.5594 0.1068 1.0000 Uiso R . . . . .
H482 H 0.6002 0.1089 0.5332 0.1067 1.0000 Uiso R . . . . .
H483 H 0.6347 0.1865 0.5180 0.1066 1.0000 Uiso R . . . . .
H491 H 0.5852 0.1197 0.6360 0.0579 1.0000 Uiso R . . . . .
H492 H 0.4974 0.1204 0.6100 0.0580 1.0000 Uiso R . . . . .
H493 H 0.4903 0.1945 0.6468 0.0577 1.0000 Uiso R . . . . .
H501 H 0.4242 0.3082 0.5790 0.0906 1.0000 Uiso R . . . . .
H502 H 0.4836 0.2990 0.5300 0.0907 1.0000 Uiso R . . . . .
H503 H 0.4370 0.2294 0.5448 0.0907 1.0000 Uiso R . . . . .
H571 H 1.2956 0.3872 0.8911 0.0316 1.0000 Uiso R . . . . .
H591 H 1.0476 0.4579 0.9605 0.0371 1.0000 Uiso R . . . . .
H612 H 0.9394 0.6327 0.9039 0.0612 1.0000 Uiso R . . . . .
H611 H 0.9768 0.6745 0.9422 0.0620 1.0000 Uiso R . . . . .
H613 H 0.9418 0.5991 0.9559 0.0612 1.0000 Uiso R . . . . .
H622 H 1.1459 0.3014 0.9568 0.0639 1.0000 Uiso R . . . . .
H621 H 1.2235 0.3162 0.9845 0.0643 1.0000 Uiso R . . . . .
H623 H 1.2461 0.2759 0.9340 0.0637 1.0000 Uiso R . . . . .
H631 H 1.3478 0.5193 0.8578 0.0411 1.0000 Uiso R . . . . .
H632 H 1.3072 0.4820 0.8185 0.0410 1.0000 Uiso R . . . . .
H633 H 1.2701 0.5807 0.8263 0.0408 1.0000 Uiso R . . . . .
H641 H 1.0158 0.7849 0.9443 0.0323 1.0000 Uiso R . . . . .
H651 H 1.0522 0.7220 1.0155 0.0767 1.0000 Uiso R . . . . .
H652 H 1.1171 0.6530 0.9809 0.0768 1.0000 Uiso R . . . . .
H653 H 1.1578 0.7120 1.0084 0.0768 1.0000 Uiso R . . . . .
H662 H 1.0661 0.9096 0.9436 0.0549 1.0000 Uiso R . . . . .
H661 H 1.0323 0.8835 0.9950 0.0547 1.0000 Uiso R . . . . .
H663 H 1.1371 0.8577 0.9815 0.0549 1.0000 Uiso R . . . . .
H671 H 1.2978 0.6898 0.8704 0.0344 1.0000 Uiso R . . . . .
H681 H 1.2751 0.5940 0.9372 0.0636 1.0000 Uiso R . . . . .
H682 H 1.3712 0.6072 0.9306 0.0641 1.0000 Uiso R . . . . .
H683 H 1.2982 0.6574 0.9705 0.0639 1.0000 Uiso R . . . . .
H691 H 1.3708 0.7600 0.9123 0.0525 1.0000 Uiso R . . . . .
H692 H 1.2808 0.8050 0.9456 0.0524 1.0000 Uiso R . . . . .
H693 H 1.2843 0.8313 0.8910 0.0525 1.0000 Uiso R . . . . .
H721 H 0.6461 0.8222 0.7658 0.0327 1.0000 Uiso R . . . . .
H741 H 0.6357 0.8113 0.9093 0.0383 1.0000 Uiso R . . . . .
H762 H 0.7912 0.8907 0.7329 0.0412 1.0000 Uiso R . . . . .
H761 H 0.8738 0.8079 0.7446 0.0411 1.0000 Uiso R . . . . .
H763 H 0.7875 0.8005 0.7225 0.0410 1.0000 Uiso R . . . . .
H772 H 0.5240 0.7615 0.8541 0.0794 1.0000 Uiso R . . . . .
H771 H 0.5049 0.8191 0.8070 0.0790 1.0000 Uiso R . . . . .
H773 H 0.4842 0.8611 0.8573 0.0794 1.0000 Uiso R . . . . .
H782 H 0.7975 0.7587 0.9447 0.0517 1.0000 Uiso R . . . . .
H781 H 0.7621 0.8592 0.9488 0.0516 1.0000 Uiso R . . . . .
H783 H 0.8611 0.8105 0.9251 0.0519 1.0000 Uiso R . . . . .
H791 H 0.9147 0.9559 0.7630 0.0280 1.0000 Uiso R . . . . .
H801 H 0.7565 0.9958 0.7928 0.0504 1.0000 Uiso R . . . . .
H802 H 0.7636 1.0827 0.8083 0.0510 1.0000 Uiso R . . . . .
H803 H 0.7741 1.0599 0.7547 0.0508 1.0000 Uiso R . . . . .
H811 H 1.0069 1.0346 0.7859 0.0499 1.0000 Uiso R . . . . .
H812 H 0.9274 1.0926 0.7542 0.0499 1.0000 Uiso R . . . . .
H813 H 0.9173 1.1027 0.8096 0.0497 1.0000 Uiso R . . . . .
H821 H 0.8939 0.9346 0.9232 0.0306 1.0000 Uiso R . . . . .
H831 H 0.7492 1.0239 0.9351 0.0525 1.0000 Uiso R . . . . .
H833 H 0.7440 0.9759 0.8887 0.0528 1.0000 Uiso R . . . . .
H832 H 0.7474 1.0704 0.8841 0.0526 1.0000 Uiso R . . . . .
H841 H 0.9791 1.0338 0.9028 0.0597 1.0000 Uiso R . . . . .
H843 H 0.8849 1.1018 0.8870 0.0597 1.0000 Uiso R . . . . .
H842 H 0.8946 1.0687 0.9400 0.0601 1.0000 Uiso R . . . . .
H871 H 1.1757 0.5345 0.6421 0.0278 1.0000 Uiso R . . . . .
H891 H 1.0169 0.7633 0.5908 0.0264 1.0000 Uiso R . . . . .
H911 H 1.2393 0.5806 0.7404 0.0388 1.0000 Uiso R . . . . .
H912 H 1.1467 0.5753 0.7608 0.0385 1.0000 Uiso R . . . . .
H913 H 1.2058 0.5101 0.7225 0.0381 1.0000 Uiso R . . . . .
H921 H 1.1317 0.5421 0.5602 0.0494 1.0000 Uiso R . . . . .
H923 H 1.0505 0.6222 0.5440 0.0490 1.0000 Uiso R . . . . .
H922 H 1.1500 0.6232 0.5370 0.0494 1.0000 Uiso R . . . . .
H931 H 1.0040 0.8992 0.6485 0.0372 1.0000 Uiso R . . . . .
H933 H 0.9656 0.8776 0.6990 0.0368 1.0000 Uiso R . . . . .
H932 H 0.9195 0.8669 0.6523 0.0364 1.0000 Uiso R . . . . .
H941 H 1.2755 0.6943 0.7815 0.0282 1.0000 Uiso R . . . . .
H951 H 1.3720 0.6519 0.7171 0.0455 1.0000 Uiso R . . . . .
H952 H 1.3350 0.7448 0.6914 0.0459 1.0000 Uiso R . . . . .
H953 H 1.2745 0.6848 0.6948 0.0460 1.0000 Uiso R . . . . .
H961 H 1.3560 0.8206 0.7573 0.0489 1.0000 Uiso R . . . . .
H962 H 1.3964 0.7366 0.7907 0.0489 1.0000 Uiso R . . . . .
H963 H 1.3096 0.8155 0.8097 0.0485 1.0000 Uiso R . . . . .
H971 H 1.0777 0.9385 0.7186 0.0276 1.0000 Uiso R . . . . .
H981 H 1.1602 0.9361 0.6478 0.0436 1.0000 Uiso R . . . . .
H983 H 1.1680 0.8385 0.6555 0.0432 1.0000 Uiso R . . . . .
H982 H 1.2512 0.8676 0.6672 0.0439 1.0000 Uiso R . . . . .
H991 H 1.2503 0.9507 0.7357 0.0453 1.0000 Uiso R . . . . .
H993 H 1.1656 0.9860 0.7726 0.0445 1.0000 Uiso R . . . . .
H992 H 1.1617 1.0274 0.7205 0.0449 1.0000 Uiso R . . . . .
H1021 H 1.0948 1.1646 0.8734 0.1406 1.0000 Uiso R . . . . .
H1023 H 1.1620 1.1299 0.8272 0.1410 1.0000 Uiso R . . . . .
H1022 H 1.1911 1.1816 0.8667 0.1408 1.0000 Uiso R . . . . .
H1031 H 1.2136 1.1058 0.9530 0.1335 1.0000 Uiso R . . . . .
H1033 H 1.1197 1.0891 0.9489 0.1342 1.0000 Uiso R . . . . .
H1032 H 1.2128 1.0097 0.9575 0.1340 1.0000 Uiso R . . . . .
H1041 H 1.3169 1.0161 0.8419 0.1332 1.0000 Uiso R . . . . .
H1043 H 1.3345 0.9713 0.8942 0.1330 1.0000 Uiso R . . . . .
H1042 H 1.3315 1.0689 0.8846 0.1329 1.0000 Uiso R . . . . .
H1051 H 0.5563 0.9475 0.2868 0.1309 1.0000 Uiso R . . . . .
H1053 H 0.5404 1.0249 0.2495 0.1310 1.0000 Uiso R . . . . .
H1052 H 0.4565 1.0003 0.2701 0.1312 1.0000 Uiso R . . . . .
H1071 H 0.6463 0.8218 0.2448 0.0718 1.0000 Uiso R . . . . .
H1081 H 0.6671 0.7259 0.1820 0.0770 1.0000 Uiso R . . . . .
H1091 H 0.5719 0.7610 0.1180 0.0691 1.0000 Uiso R . . . . .
H1101 H 0.4513 0.8947 0.1176 0.0633 1.0000 Uiso R . . . . .
H1111 H 0.4283 0.9892 0.1802 0.0619 1.0000 Uiso R . . . . .
H1141 H 0.4029 1.0407 0.5042 0.0628 1.0000 Uiso R . . . . .
H1151 H 0.4595 0.9265 0.5621 0.0979 1.0000 Uiso R . . . . .
H1161 H 0.4091 0.9414 0.6401 0.1054 1.0000 Uiso R . . . . .
H1171 H 0.2797 1.0642 0.6606 0.0934 1.0000 Uiso R . . . . .
H1181 H 0.2151 1.1748 0.6064 0.0641 1.0000 Uiso R . . . . .
N60 N 0.9110(13) 0.4462(13) 0.7337(7) 0.016(5) 0.152(5) Uiso . . P 1 2 .
O20 O 0.9657(11) 0.5255(11) 0.8081(5) 0.026(4) 0.152(5) Uiso D U P 1 2 .
C530 C 0.9441(14) 0.5922(14) 0.7769(8) 0.012(5) 0.152(5) Uiso D U P 1 2 .
C540 C 0.895(2) 0.590(2) 0.7391(12) 0.047(9) 0.152(5) Uiso D . P 1 2 .
N50 N 0.871(2) 0.5241(19) 0.7217(11) 0.029(10) 0.152(5) Uiso D . P 1 2 .
O1 O 0.8822(3) 0.5008(3) 0.71644(15) 0.0207(12) 0.848(5) Uiso . . P 1 1 .
O10 O 0.9696(16) 0.6538(16) 0.7894(10) 0.014(8) 0.152(5) Uiso . . P 1 2 .
C510 C 1.0797(19) 0.3636(16) 0.8272(9) 0.014(4) 0.152(5) Uiso . U P 1 2 .
C520 C 1.0466(18) 0.4456(16) 0.8021(10) 0.015(4) 0.152(5) Uiso D U P 1 2 .
H5102 H 1.0999 0.3172 0.8043 0.0211 0.152(5) Uiso R . P 1 2 .
H5101 H 1.1308 0.3620 0.8458 0.0210 0.152(5) Uiso R . P 1 2 .
H5103 H 1.0302 0.3568 0.8485 0.0210 0.152(5) Uiso R . P 1 2 .
H5202 H 1.0976 0.4676 0.8037 0.0171 0.152(5) Uiso R . P 1 2 .
H5201 H 1.0433 0.4294 0.7691 0.0169 0.152(5) Uiso R . P 1 2 .
H521 H 1.0141 0.4994 0.8361 0.0514 0.848(5) Uiso R . P 1 1 .
H522 H 1.0784 0.4524 0.7899 0.0511 0.848(5) Uiso R . P 1 1 .
H511 H 1.0997 0.3619 0.8589 0.0639 0.848(5) Uiso R . P 1 1 .
H512 H 0.9943 0.3738 0.8597 0.0636 0.848(5) Uiso R . P 1 1 .
H513 H 1.0609 0.3234 0.8173 0.0647 0.848(5) Uiso R . P 1 1 .
H541 H 0.9388 0.6243 0.7123 0.0277 0.848(5) Uiso R . P 1 1 .
H5401 H 0.8741 0.6425 0.7217 0.0550 0.152(5) Uiso R . P 1 2 .
H1121 H 0.2455 1.2421 0.5299 0.1271 1.0000 Uiso R . . . . .
H1122 H 0.3072 1.1793 0.4896 0.1271 1.0000 Uiso R . . . . .
H1123 H 0.2061 1.1794 0.5041 0.1267 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.080340(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . Co1 . 2.6043(6) yes
Zr1 . P1 . 2.8658(10) yes
Zr1 . P2 . 2.9116(10) yes
Zr1 . P3 . 2.8807(10) yes
Zr1 . N1 . 2.132(3) yes
Zr1 . N2 . 2.155(3) yes
Zr1 . N3 . 2.151(3) yes
Zr1 . O1 . 2.034(4) yes
Zr1 . Co1 . 2.6043(6) yes
Zr1 . P1 . 2.8658(10) yes
Zr1 . P2 . 2.9116(10) yes
Zr1 . P3 . 2.8807(10) yes
Zr1 . N1 . 2.132(3) yes
Zr1 . N2 . 2.155(3) yes
Zr1 . N3 . 2.151(3) yes
Zr1 . N60 . 2.257(19) yes
Zr1 . N50 . 2.25(3) yes
Zr2 . Co2 . 2.7128(6) yes
Zr2 . P4 . 2.9314(10) yes
Zr2 . P5 . 2.9146(10) yes
Zr2 . P6 . 2.9495(10) yes
Zr2 . N5 . 2.193(6) yes
Zr2 . N6 . 2.193(4) yes
Zr2 . N7 . 2.159(3) yes
Zr2 . N8 . 2.145(3) yes
Zr2 . N9 . 2.167(3) yes
Zr2 . Co2 . 2.7128(6) yes
Zr2 . P4 . 2.9314(10) yes
Zr2 . P5 . 2.9146(10) yes
Zr2 . P6 . 2.9495(10) yes
Zr2 . N7 . 2.159(3) yes
Zr2 . N8 . 2.145(3) yes
Zr2 . N9 . 2.167(3) yes
Zr2 . O10 . 1.96(2) yes
Co1 . P1 . 2.2517(11) yes
Co1 . P2 . 2.2472(11) yes
Co1 . P3 . 2.2586(11) yes
Co1 . C46 . 1.860(4) yes
Co2 . P4 . 2.2327(11) yes
Co2 . P5 . 2.2391(11) yes
Co2 . P6 . 2.2471(11) yes
Co2 . C100 . 1.833(4) yes
P1 . N1 . 1.687(3) yes
P1 . C10 . 1.868(4) yes
P1 . C13 . 1.867(4) yes
P2 . N2 . 1.679(3) yes
P2 . C25 . 1.868(4) yes
P2 . C28 . 1.874(4) yes
P3 . N3 . 1.693(3) yes
P3 . C40 . 1.876(4) yes
P3 . C43 . 1.865(4) yes
P4 . N7 . 1.691(3) yes
P4 . C64 . 1.867(4) yes
P4 . C67 . 1.875(4) yes
P5 . N8 . 1.685(3) yes
P5 . C79 . 1.857(4) yes
P5 . C82 . 1.871(4) yes
P6 . N9 . 1.696(3) yes
P6 . C94 . 1.867(4) yes
P6 . C97 . 1.873(4) yes
O2 . C52 . 1.430(8) yes
O2 . C53 . 1.347(5) yes
N1 . C1 . 1.449(4) yes
N2 . C16 . 1.442(5) yes
N3 . C31 . 1.439(4) yes
N4 . C46 . 1.167(5) yes
N4 . C47 . 1.460(5) yes
N5 . N6 . 1.240(7) yes
N5 . C54 . 1.422(8) yes
N7 . C55 . 1.437(5) yes
N8 . C70 . 1.429(4) yes
N9 . C85 . 1.433(4) yes
N10 . C100 . 1.180(5) yes
N10 . C101 . 1.437(5) yes
C1 . C2 . 1.400(5) yes
C1 . C6 . 1.407(5) yes
C2 . C3 . 1.387(5) yes
C2 . C7 . 1.504(5) yes
C3 . C4 . 1.374(5) yes
C3 . H31 . 0.921 no
C4 . C5 . 1.386(5) yes
C4 . C8 . 1.519(5) yes
C5 . C6 . 1.384(5) yes
C5 . H51 . 0.938 no
C6 . C9 . 1.506(5) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.946 no
C7 . H73 . 0.936 no
C8 . H81 . 0.955 no
C8 . H82 . 0.955 no
C8 . H83 . 0.964 no
C9 . H91 . 0.960 no
C9 . H92 . 0.964 no
C9 . H93 . 0.967 no
C10 . C11 . 1.528(5) yes
C10 . C12 . 1.529(5) yes
C10 . H101 . 0.960 no
C11 . H111 . 0.974 no
C11 . H113 . 0.969 no
C11 . H112 . 0.966 no
C12 . H121 . 0.954 no
C12 . H123 . 0.949 no
C12 . H122 . 0.956 no
C13 . C14 . 1.527(5) yes
C13 . C15 . 1.537(5) yes
C13 . H131 . 0.968 no
C14 . H142 . 0.976 no
C14 . H141 . 0.974 no
C14 . H143 . 0.972 no
C15 . H152 . 0.960 no
C15 . H151 . 0.956 no
C15 . H153 . 0.965 no
C16 . C17 . 1.411(5) yes
C16 . C21 . 1.414(5) yes
C17 . C18 . 1.402(5) yes
C17 . C22 . 1.497(5) yes
C18 . C19 . 1.381(6) yes
C18 . H181 . 0.939 no
C19 . C20 . 1.370(6) yes
C19 . C23 . 1.519(6) yes
C20 . C21 . 1.394(5) yes
C20 . H201 . 0.935 no
C21 . C24 . 1.497(5) yes
C22 . H221 . 0.962 no
C22 . H223 . 0.945 no
C22 . H222 . 0.948 no
C23 . H231 . 0.961 no
C23 . H233 . 0.961 no
C23 . H232 . 0.963 no
C24 . H241 . 0.950 no
C24 . H243 . 0.949 no
C24 . H242 . 0.960 no
C25 . C26 . 1.522(5) yes
C25 . C27 . 1.532(5) yes
C25 . H251 . 0.967 no
C26 . H262 . 0.958 no
C26 . H261 . 0.962 no
C26 . H263 . 0.964 no
C27 . H272 . 0.953 no
C27 . H271 . 0.962 no
C27 . H273 . 0.961 no
C28 . C29 . 1.539(5) yes
C28 . C30 . 1.528(5) yes
C28 . H281 . 0.961 no
C29 . H291 . 0.960 no
C29 . H292 . 0.957 no
C29 . H293 . 0.967 no
C30 . H301 . 0.956 no
C30 . H302 . 0.956 no
C30 . H303 . 0.954 no
C31 . C32 . 1.412(5) yes
C31 . C36 . 1.411(5) yes
C32 . C33 . 1.399(5) yes
C32 . C37 . 1.498(5) yes
C33 . C34 . 1.387(6) yes
C33 . H331 . 0.933 no
C34 . C35 . 1.378(5) yes
C34 . C38 . 1.505(5) yes
C35 . C36 . 1.398(5) yes
C35 . H351 . 0.937 no
C36 . C39 . 1.505(5) yes
C37 . H371 . 0.954 no
C37 . H373 . 0.955 no
C37 . H372 . 0.960 no
C38 . H381 . 0.947 no
C38 . H383 . 0.938 no
C38 . H382 . 0.949 no
C39 . H391 . 0.948 no
C39 . H393 . 0.963 no
C39 . H392 . 0.940 no
C40 . C41 . 1.534(5) yes
C40 . C42 . 1.523(5) yes
C40 . H401 . 0.982 no
C41 . H412 . 0.959 no
C41 . H411 . 0.951 no
C41 . H413 . 0.954 no
C42 . H422 . 0.957 no
C42 . H421 . 0.952 no
C42 . H423 . 0.965 no
C43 . C44 . 1.529(5) yes
C43 . C45 . 1.529(5) yes
C43 . H431 . 0.959 no
C44 . H441 . 0.966 no
C44 . H442 . 0.964 no
C44 . H443 . 0.951 no
C45 . H451 . 0.956 no
C45 . H452 . 0.960 no
C45 . H453 . 0.944 no
C47 . C48 . 1.527(6) yes
C47 . C49 . 1.516(6) yes
C47 . C50 . 1.515(6) yes
C48 . H481 . 0.963 no
C48 . H482 . 0.956 no
C48 . H483 . 0.968 no
C49 . H491 . 0.956 no
C49 . H492 . 0.962 no
C49 . H493 . 0.965 no
C50 . H501 . 0.969 no
C50 . H502 . 0.965 no
C50 . H503 . 0.953 no
C51 . C52 . 1.442(9) yes
C51 . H511 . 0.971 no
C51 . H512 . 0.950 no
C51 . H513 . 0.966 no
C52 . H521 . 0.970 no
C52 . H522 . 0.972 no
C53 . C54 . 1.342(7) yes
C53 . O1 . 1.312(6) yes
C54 . H541 . 0.935 no
C55 . C56 . 1.402(5) yes
C55 . C60 . 1.411(5) yes
C56 . C57 . 1.390(5) yes
C56 . C63 . 1.502(5) yes
C57 . C58 . 1.373(5) yes
C57 . H571 . 0.927 no
C58 . C59 . 1.389(6) yes
C58 . C62 . 1.511(5) yes
C59 . C60 . 1.390(5) yes
C59 . H591 . 0.942 no
C60 . C61 . 1.495(6) yes
C61 . H612 . 0.949 no
C61 . H611 . 0.948 no
C61 . H613 . 0.947 no
C62 . H622 . 0.951 no
C62 . H621 . 0.951 no
C62 . H623 . 0.957 no
C63 . H631 . 0.955 no
C63 . H632 . 0.944 no
C63 . H633 . 0.955 no
C64 . C65 . 1.533(6) yes
C64 . C66 . 1.528(5) yes
C64 . H641 . 0.974 no
C65 . H651 . 0.960 no
C65 . H652 . 0.952 no
C65 . H653 . 0.970 no
C66 . H662 . 0.969 no
C66 . H661 . 0.963 no
C66 . H663 . 0.946 no
C67 . C68 . 1.528(6) yes
C67 . C69 . 1.532(5) yes
C67 . H671 . 0.972 no
C68 . H681 . 0.956 no
C68 . H682 . 0.969 no
C68 . H683 . 0.959 no
C69 . H691 . 0.969 no
C69 . H692 . 0.960 no
C69 . H693 . 0.950 no
C70 . C71 . 1.415(5) yes
C70 . C75 . 1.411(5) yes
C71 . C72 . 1.400(5) yes
C71 . C76 . 1.490(5) yes
C72 . C73 . 1.382(6) yes
C72 . H721 . 0.925 no
C73 . C74 . 1.379(6) yes
C73 . C77 . 1.514(6) yes
C74 . C75 . 1.390(5) yes
C74 . H741 . 0.934 no
C75 . C78 . 1.495(5) yes
C76 . H762 . 0.955 no
C76 . H761 . 0.947 no
C76 . H763 . 0.947 no
C77 . H772 . 0.960 no
C77 . H771 . 0.952 no
C77 . H773 . 0.949 no
C78 . H782 . 0.953 no
C78 . H781 . 0.959 no
C78 . H783 . 0.973 no
C79 . C80 . 1.534(5) yes
C79 . C81 . 1.530(5) yes
C79 . H791 . 0.956 no
C80 . H801 . 0.954 no
C80 . H802 . 0.949 no
C80 . H803 . 0.946 no
C81 . H811 . 0.969 no
C81 . H812 . 0.953 no
C81 . H813 . 0.953 no
C82 . C83 . 1.539(5) yes
C82 . C84 . 1.532(6) yes
C82 . H821 . 0.969 no
C83 . H831 . 0.962 no
C83 . H833 . 0.949 no
C83 . H832 . 0.971 no
C84 . H841 . 0.958 no
C84 . H843 . 0.967 no
C84 . H842 . 0.953 no
C85 . C86 . 1.409(5) yes
C85 . C90 . 1.410(5) yes
C86 . C87 . 1.398(5) yes
C86 . C91 . 1.491(5) yes
C87 . C88 . 1.380(5) yes
C87 . H871 . 0.932 no
C88 . C89 . 1.380(5) yes
C88 . C92 . 1.517(5) yes
C89 . C90 . 1.397(5) yes
C89 . H891 . 0.917 no
C90 . C93 . 1.505(5) yes
C91 . H911 . 0.945 no
C91 . H912 . 0.953 no
C91 . H913 . 0.947 no
C92 . H921 . 0.958 no
C92 . H923 . 0.948 no
C92 . H922 . 0.959 no
C93 . H931 . 0.959 no
C93 . H933 . 0.951 no
C93 . H932 . 0.961 no
C94 . C95 . 1.529(5) yes
C94 . C96 . 1.534(5) yes
C94 . H941 . 0.970 no
C95 . H951 . 0.963 no
C95 . H952 . 0.968 no
C95 . H953 . 0.950 no
C96 . H961 . 0.964 no
C96 . H962 . 0.968 no
C96 . H963 . 0.972 no
C97 . C98 . 1.540(5) yes
C97 . C99 . 1.534(5) yes
C97 . H971 . 0.974 no
C98 . H981 . 0.958 no
C98 . H983 . 0.965 no
C98 . H982 . 0.972 no
C99 . H991 . 0.957 no
C99 . H993 . 0.965 no
C99 . H992 . 0.964 no
C101 . C102 . 1.485(7) yes
C101 . C103 . 1.499(7) yes
C101 . C104 . 1.518(7) yes
C102 . H1021 . 0.977 no
C102 . H1023 . 0.957 no
C102 . H1022 . 0.966 no
C103 . H1031 . 0.954 no
C103 . H1033 . 0.965 no
C103 . H1032 . 0.969 no
C104 . H1041 . 0.962 no
C104 . H1043 . 0.967 no
C104 . H1042 . 0.960 no
C105 . C106 . 1.514(8) yes
C105 . H1051 . 0.961 no
C105 . H1053 . 0.956 no
C105 . H1052 . 0.954 no
C106 . C107 . 1.387(7) yes
C106 . C111 . 1.384(7) yes
C107 . C108 . 1.384(8) yes
C107 . H1071 . 0.935 no
C108 . C109 . 1.377(8) yes
C108 . H1081 . 0.925 no
C109 . C110 . 1.379(7) yes
C109 . H1091 . 0.935 no
C110 . C111 . 1.371(7) yes
C110 . H1101 . 0.945 no
C111 . H1111 . 0.928 no
C112 . C113 . 1.429(8) yes
C112 . H1121 . 0.952 no
C112 . H1122 . 0.963 no
C112 . H1123 . 0.956 no
C113 . C114 . 1.397(7) yes
C113 . C118 . 1.389(7) yes
C114 . C115 . 1.410(8) yes
C114 . H1141 . 0.923 no
C115 . C116 . 1.335(9) yes
C115 . H1151 . 0.936 no
C116 . C117 . 1.393(9) yes
C116 . H1161 . 0.950 no
C117 . C118 . 1.361(8) yes
C117 . H1171 . 0.951 no
C118 . H1181 . 0.935 no
N60 . N50 . 1.25(4) yes
O20 . C530 . 1.32(3) yes
O20 . C520 . 1.47(2) yes
C530 . C540 . 1.34(4) yes
C530 . O10 . 1.26(3) yes
C540 . N50 . 1.362(10) yes
C540 . H5401 . 0.929 no
C510 . C520 . 1.43(3) yes
C510 . H5102 . 0.960 no
C510 . H5101 . 0.960 no
C510 . H5103 . 0.967 no
C520 . H5202 . 0.971 no
C520 . H5201 . 0.971 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 . P1 . 48.32(2) yes
Co1 . Zr1 . P2 . 47.68(2) yes
P1 . Zr1 . P2 . 83.52(3) yes
Co1 . Zr1 . P3 . 48.31(2) yes
P1 . Zr1 . P3 . 78.57(3) yes
P2 . Zr1 . P3 . 78.50(3) yes
Co1 . Zr1 . N1 . 83.44(8) yes
P1 . Zr1 . N1 . 35.78(8) yes
P2 . Zr1 . N1 . 106.61(8) yes
P3 . Zr1 . N1 . 109.59(8) yes
Co1 . Zr1 . N2 . 82.39(8) yes
P1 . Zr1 . N2 . 113.20(8) yes
P2 . Zr1 . N2 . 34.83(8) yes
P3 . Zr1 . N2 . 101.90(8) yes
N1 . Zr1 . N2 . 121.31(11) yes
Co1 . Zr1 . N3 . 83.39(8) yes
P1 . Zr1 . N3 . 99.03(8) yes
P2 . Zr1 . N3 . 109.69(8) yes
P3 . Zr1 . N3 . 35.73(8) yes
N1 . Zr1 . N3 . 114.86(11) yes
Co1 . Zr1 . O1 . 174.94(14) yes
P1 . Zr1 . O1 . 130.18(12) yes
P2 . Zr1 . O1 . 129.11(13) yes
P3 . Zr1 . O1 . 136.65(13) yes
N1 . Zr1 . O1 . 94.58(14) yes
N2 . Zr1 . N3 . 119.50(11) yes
N2 . Zr1 . O1 . 94.75(14) yes
N3 . Zr1 . O1 . 101.65(15) yes
Co1 . Zr1 . P1 . 48.32(2) yes
Co1 . Zr1 . P2 . 47.68(2) yes
P1 . Zr1 . P2 . 83.52(3) yes
Co1 . Zr1 . P3 . 48.31(2) yes
P1 . Zr1 . P3 . 78.57(3) yes
P2 . Zr1 . P3 . 78.50(3) yes
Co1 . Zr1 . N1 . 83.44(8) yes
P1 . Zr1 . N1 . 35.78(8) yes
P2 . Zr1 . N1 . 106.61(8) yes
P3 . Zr1 . N1 . 109.59(8) yes
Co1 . Zr1 . N2 . 82.39(8) yes
P1 . Zr1 . N2 . 113.20(8) yes
P2 . Zr1 . N2 . 34.83(8) yes
P3 . Zr1 . N2 . 101.90(8) yes
N1 . Zr1 . N2 . 121.31(11) yes
Co1 . Zr1 . N3 . 83.39(8) yes
P1 . Zr1 . N3 . 99.03(8) yes
P2 . Zr1 . N3 . 109.69(8) yes
P3 . Zr1 . N3 . 35.73(8) yes
N1 . Zr1 . N3 . 114.86(11) yes
Co1 . Zr1 . N60 . 149.6(5) yes
P1 . Zr1 . N60 . 115.6(5) yes
P2 . Zr1 . N60 . 112.9(5) yes
P3 . Zr1 . N60 . 161.9(5) yes
N1 . Zr1 . N60 . 81.3(5) yes
Co1 . Zr1 . N50 . 174.4(8) yes
P1 . Zr1 . N50 . 127.0(8) yes
P2 . Zr1 . N50 . 137.6(8) yes
P3 . Zr1 . N50 . 130.5(8) yes
N1 . Zr1 . N50 . 92.5(8) yes
N2 . Zr1 . N3 . 119.50(11) yes
N2 . Zr1 . N60 . 83.3(5) yes
N3 . Zr1 . N60 . 127.0(5) yes
N2 . Zr1 . N50 . 103.0(8) yes
N3 . Zr1 . N50 . 94.9(8) yes
N60 . Zr1 . N50 . 32.1(10) yes
Co2 . Zr2 . P4 . 46.40(2) yes
Co2 . Zr2 . P5 . 46.72(2) yes
P4 . Zr2 . P5 . 78.17(3) yes
Co2 . Zr2 . P6 . 46.53(2) yes
P4 . Zr2 . P6 . 76.00(3) yes
P5 . Zr2 . P6 . 79.51(3) yes
Co2 . Zr2 . N5 . 167.89(15) yes
P4 . Zr2 . N5 . 144.35(15) yes
P5 . Zr2 . N5 . 130.83(15) yes
P6 . Zr2 . N5 . 123.71(15) yes
Co2 . Zr2 . N6 . 158.50(11) yes
P4 . Zr2 . N6 . 117.98(11) yes
P5 . Zr2 . N6 . 123.45(10) yes
P6 . Zr2 . N6 . 153.87(11) yes
N5 . Zr2 . N6 . 32.8(2) yes
Co2 . Zr2 . N7 . 80.66(8) yes
P4 . Zr2 . N7 . 34.79(8) yes
P5 . Zr2 . N7 . 109.00(8) yes
P6 . Zr2 . N7 . 97.20(8) yes
N5 . Zr2 . N7 . 109.60(17) yes
Co2 . Zr2 . N8 . 81.08(8) yes
P4 . Zr2 . N8 . 100.34(8) yes
P5 . Zr2 . N8 . 34.88(8) yes
P6 . Zr2 . N8 . 110.83(8) yes
N5 . Zr2 . N8 . 98.88(16) yes
Co2 . Zr2 . N9 . 79.89(8) yes
P4 . Zr2 . N9 . 107.86(8) yes
P5 . Zr2 . N9 . 98.93(8) yes
P6 . Zr2 . N9 . 34.61(8) yes
N5 . Zr2 . N9 . 89.47(17) yes
N6 . Zr2 . N7 . 87.18(13) yes
N6 . Zr2 . N8 . 89.22(13) yes
N7 . Zr2 . N8 . 118.03(11) yes
N6 . Zr2 . N9 . 121.56(13) yes
N7 . Zr2 . N9 . 117.16(11) yes
N8 . Zr2 . N9 . 116.88(11) yes
Co2 . Zr2 . P4 . 46.40(2) yes
Co2 . Zr2 . P5 . 46.72(2) yes
P4 . Zr2 . P5 . 78.17(3) yes
Co2 . Zr2 . P6 . 46.53(2) yes
P4 . Zr2 . P6 . 76.00(3) yes
P5 . Zr2 . P6 . 79.51(3) yes
Co2 . Zr2 . N7 . 80.66(8) yes
P4 . Zr2 . N7 . 34.79(8) yes
P5 . Zr2 . N7 . 109.00(8) yes
P6 . Zr2 . N7 . 97.20(8) yes
Co2 . Zr2 . N8 . 81.08(8) yes
P4 . Zr2 . N8 . 100.34(8) yes
P5 . Zr2 . N8 . 34.88(8) yes
P6 . Zr2 . N8 . 110.83(8) yes
N7 . Zr2 . N8 . 118.03(11) yes
Co2 . Zr2 . N9 . 79.89(8) yes
P4 . Zr2 . N9 . 107.86(8) yes
P5 . Zr2 . N9 . 98.93(8) yes
P6 . Zr2 . N9 . 34.61(8) yes
N7 . Zr2 . N9 . 117.16(11) yes
Co2 . Zr2 . O10 . 172.3(8) yes
P4 . Zr2 . O10 . 141.3(8) yes
P5 . Zr2 . O10 . 129.3(7) yes
P6 . Zr2 . O10 . 129.4(8) yes
N7 . Zr2 . O10 . 107.0(7) yes
N8 . Zr2 . N9 . 116.88(11) yes
N8 . Zr2 . O10 . 96.0(7) yes
N9 . Zr2 . O10 . 95.2(8) yes
Zr1 . Co1 . P1 . 71.92(3) yes
Zr1 . Co1 . P2 . 73.34(3) yes
P1 . Co1 . P2 . 117.60(4) yes
Zr1 . Co1 . P3 . 72.26(3) yes
P1 . Co1 . P3 . 107.55(4) yes
P2 . Co1 . P3 . 108.85(4) yes
Zr1 . Co1 . C46 . 177.45(11) yes
P1 . Co1 . C46 . 110.62(12) yes
P2 . Co1 . C46 . 104.98(12) yes
P3 . Co1 . C46 . 106.76(11) yes
Zr2 . Co2 . P4 . 71.96(3) yes
Zr2 . Co2 . P5 . 71.38(3) yes
P4 . Co2 . P5 . 111.02(4) yes
Zr2 . Co2 . P6 . 72.29(3) yes
P4 . Co2 . P6 . 107.84(4) yes
P5 . Co2 . P6 . 113.43(4) yes
Zr2 . Co2 . C100 . 175.75(12) yes
P4 . Co2 . C100 . 103.81(12) yes
P5 . Co2 . C100 . 110.30(13) yes
P6 . Co2 . C100 . 109.97(13) yes
Zr1 . P1 . Co1 . 59.76(3) yes
Zr1 . P1 . N1 . 47.64(10) yes
Co1 . P1 . N1 . 106.38(11) yes
Zr1 . P1 . C10 . 135.33(13) yes
Co1 . P1 . C10 . 113.85(12) yes
N1 . P1 . C10 . 108.81(16) yes
Zr1 . P1 . C13 . 116.93(12) yes
Co1 . P1 . C13 . 113.78(12) yes
N1 . P1 . C13 . 107.82(16) yes
C10 . P1 . C13 . 106.00(17) yes
Zr1 . P2 . Co1 . 58.97(2) yes
Zr1 . P2 . N2 . 47.13(10) yes
Co1 . P2 . N2 . 105.92(11) yes
Zr1 . P2 . C25 . 132.96(12) yes
Co1 . P2 . C25 . 118.62(13) yes
N2 . P2 . C25 . 107.60(16) yes
Zr1 . P2 . C28 . 119.79(12) yes
Co1 . P2 . C28 . 110.27(13) yes
N2 . P2 . C28 . 108.92(16) yes
C25 . P2 . C28 . 105.24(17) yes
Zr1 . P3 . Co1 . 59.44(3) yes
Zr1 . P3 . N3 . 47.90(10) yes
Co1 . P3 . N3 . 106.35(11) yes
Zr1 . P3 . C40 . 136.47(13) yes
Co1 . P3 . C40 . 115.06(13) yes
N3 . P3 . C40 . 109.00(16) yes
Zr1 . P3 . C43 . 116.92(13) yes
Co1 . P3 . C43 . 113.38(13) yes
N3 . P3 . C43 . 108.00(16) yes
C40 . P3 . C43 . 104.85(17) yes
Zr2 . P4 . Co2 . 61.63(3) yes
Zr2 . P4 . N7 . 46.76(10) yes
Co2 . P4 . N7 . 107.55(11) yes
Zr2 . P4 . C64 . 114.45(13) yes
Co2 . P4 . C64 . 110.45(13) yes
N7 . P4 . C64 . 107.18(16) yes
Zr2 . P4 . C67 . 137.33(13) yes
Co2 . P4 . C67 . 117.16(13) yes
N7 . P4 . C67 . 108.40(16) yes
C64 . P4 . C67 . 105.69(19) yes
Zr2 . P5 . Co2 . 61.89(3) yes
Zr2 . P5 . N8 . 46.74(10) yes
Co2 . P5 . N8 . 107.78(11) yes
Zr2 . P5 . C79 . 113.94(12) yes
Co2 . P5 . C79 . 110.22(13) yes
N8 . P5 . C79 . 106.81(16) yes
Zr2 . P5 . C82 . 137.99(13) yes
Co2 . P5 . C82 . 117.34(13) yes
N8 . P5 . C82 . 108.75(16) yes
C79 . P5 . C82 . 105.47(17) yes
Zr2 . P6 . Co2 . 61.18(3) yes
Zr2 . P6 . N9 . 46.54(10) yes
Co2 . P6 . N9 . 105.73(11) yes
Zr2 . P6 . C94 . 114.43(12) yes
Co2 . P6 . C94 . 117.30(13) yes
N9 . P6 . C94 . 106.30(16) yes
Zr2 . P6 . C97 . 137.74(13) yes
Co2 . P6 . C97 . 112.57(13) yes
N9 . P6 . C97 . 109.39(16) yes
C94 . P6 . C97 . 105.27(17) yes
C52 . O2 . C53 . 121.1(4) yes
P1 . N1 . Zr1 . 96.58(13) yes
P1 . N1 . C1 . 133.1(2) yes
Zr1 . N1 . C1 . 128.8(2) yes
P2 . N2 . Zr1 . 98.04(14) yes
P2 . N2 . C16 . 134.8(2) yes
Zr1 . N2 . C16 . 126.1(2) yes
P3 . N3 . Zr1 . 96.37(13) yes
P3 . N3 . C31 . 131.4(2) yes
Zr1 . N3 . C31 . 131.0(2) yes
C46 . N4 . C47 . 175.2(4) yes
Zr2 . N5 . N6 . 73.6(3) yes
Zr2 . N5 . C54 . 161.7(4) yes
N6 . N5 . C54 . 124.7(6) yes
Zr2 . N6 . N5 . 73.6(4) yes
P4 . N7 . Zr2 . 98.45(13) yes
P4 . N7 . C55 . 129.2(2) yes
Zr2 . N7 . C55 . 131.5(2) yes
P5 . N8 . Zr2 . 98.38(14) yes
P5 . N8 . C70 . 131.9(2) yes
Zr2 . N8 . C70 . 129.0(2) yes
P6 . N9 . Zr2 . 98.84(13) yes
P6 . N9 . C85 . 130.3(2) yes
Zr2 . N9 . C85 . 130.0(2) yes
C100 . N10 . C101 . 176.2(4) yes
N1 . C1 . C2 . 119.6(3) yes
N1 . C1 . C6 . 121.4(3) yes
C2 . C1 . C6 . 118.6(3) yes
C1 . C2 . C3 . 119.5(3) yes
C1 . C2 . C7 . 122.6(3) yes
C3 . C2 . C7 . 117.9(3) yes
C2 . C3 . C4 . 122.7(4) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 118.8 no
C3 . C4 . C5 . 117.0(4) yes
C3 . C4 . C8 . 121.9(4) yes
C5 . C4 . C8 . 121.0(4) yes
C4 . C5 . C6 . 122.7(4) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 118.0 no
C1 . C6 . C5 . 119.2(3) yes
C1 . C6 . C9 . 123.5(3) yes
C5 . C6 . C9 . 117.2(3) yes
C2 . C7 . H71 . 109.6 no
C2 . C7 . H72 . 110.8 no
H71 . C7 . H72 . 109.5 no
C2 . C7 . H73 . 111.6 no
H71 . C7 . H73 . 107.7 no
H72 . C7 . H73 . 107.5 no
C4 . C8 . H81 . 109.7 no
C4 . C8 . H82 . 109.0 no
H81 . C8 . H82 . 109.1 no
C4 . C8 . H83 . 111.4 no
H81 . C8 . H83 . 108.9 no
H82 . C8 . H83 . 108.8 no
C6 . C9 . H91 . 110.8 no
C6 . C9 . H92 . 111.8 no
H91 . C9 . H92 . 108.4 no
C6 . C9 . H93 . 111.5 no
H91 . C9 . H93 . 106.8 no
H92 . C9 . H93 . 107.4 no
P1 . C10 . C11 . 115.0(3) yes
P1 . C10 . C12 . 113.5(3) yes
C11 . C10 . C12 . 109.5(3) yes
P1 . C10 . H101 . 104.6 no
C11 . C10 . H101 . 107.3 no
C12 . C10 . H101 . 106.2 no
C10 . C11 . H111 . 111.4 no
C10 . C11 . H113 . 110.5 no
H111 . C11 . H113 . 109.1 no
C10 . C11 . H112 . 109.6 no
H111 . C11 . H112 . 108.7 no
H113 . C11 . H112 . 107.5 no
C10 . C12 . H121 . 111.2 no
C10 . C12 . H123 . 108.4 no
H121 . C12 . H123 . 108.4 no
C10 . C12 . H122 . 109.8 no
H121 . C12 . H122 . 110.5 no
H123 . C12 . H122 . 108.5 no
P1 . C13 . C14 . 112.2(3) yes
P1 . C13 . C15 . 119.0(3) yes
C14 . C13 . C15 . 109.6(3) yes
P1 . C13 . H131 . 103.5 no
C14 . C13 . H131 . 105.3 no
C15 . C13 . H131 . 105.9 no
C13 . C14 . H142 . 110.5 no
C13 . C14 . H141 . 111.5 no
H142 . C14 . H141 . 107.8 no
C13 . C14 . H143 . 111.3 no
H142 . C14 . H143 . 108.1 no
H141 . C14 . H143 . 107.6 no
C13 . C15 . H152 . 109.5 no
C13 . C15 . H151 . 110.0 no
H152 . C15 . H151 . 108.8 no
C13 . C15 . H153 . 110.3 no
H152 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 108.8 no
N2 . C16 . C17 . 122.1(3) yes
N2 . C16 . C21 . 118.9(3) yes
C17 . C16 . C21 . 118.5(3) yes
C16 . C17 . C18 . 118.7(4) yes
C16 . C17 . C22 . 123.3(3) yes
C18 . C17 . C22 . 117.9(4) yes
C17 . C18 . C19 . 123.1(4) yes
C17 . C18 . H181 . 117.9 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 117.3(4) yes
C18 . C19 . C23 . 121.7(4) yes
C20 . C19 . C23 . 121.0(4) yes
C19 . C20 . C21 . 122.7(4) yes
C19 . C20 . H201 . 119.4 no
C21 . C20 . H201 . 117.9 no
C16 . C21 . C20 . 119.6(4) yes
C16 . C21 . C24 . 121.4(3) yes
C20 . C21 . C24 . 119.0(4) yes
C17 . C22 . H221 . 109.4 no
C17 . C22 . H223 . 110.8 no
H221 . C22 . H223 . 108.1 no
C17 . C22 . H222 . 111.4 no
H221 . C22 . H222 . 107.7 no
H223 . C22 . H222 . 109.4 no
C19 . C23 . H231 . 111.6 no
C19 . C23 . H233 . 108.4 no
H231 . C23 . H233 . 110.1 no
C19 . C23 . H232 . 108.4 no
H231 . C23 . H232 . 109.3 no
H233 . C23 . H232 . 108.9 no
C21 . C24 . H241 . 110.8 no
C21 . C24 . H243 . 111.3 no
H241 . C24 . H243 . 108.2 no
C21 . C24 . H242 . 111.0 no
H241 . C24 . H242 . 107.9 no
H243 . C24 . H242 . 107.6 no
P2 . C25 . C26 . 117.1(3) yes
P2 . C25 . C27 . 113.5(3) yes
C26 . C25 . C27 . 109.6(3) yes
P2 . C25 . H251 . 104.5 no
C26 . C25 . H251 . 106.1 no
C27 . C25 . H251 . 104.9 no
C25 . C26 . H262 . 111.9 no
C25 . C26 . H261 . 109.7 no
H262 . C26 . H261 . 108.0 no
C25 . C26 . H263 . 110.3 no
H262 . C26 . H263 . 108.9 no
H261 . C26 . H263 . 107.8 no
C25 . C27 . H272 . 111.2 no
C25 . C27 . H271 . 110.2 no
H272 . C27 . H271 . 108.6 no
C25 . C27 . H273 . 110.7 no
H272 . C27 . H273 . 108.2 no
H271 . C27 . H273 . 107.8 no
P2 . C28 . C29 . 117.4(3) yes
P2 . C28 . C30 . 113.7(3) yes
C29 . C28 . C30 . 109.3(3) yes
P2 . C28 . H281 . 103.4 no
C29 . C28 . H281 . 106.1 no
C30 . C28 . H281 . 105.8 no
C28 . C29 . H291 . 108.8 no
C28 . C29 . H292 . 109.0 no
H291 . C29 . H292 . 108.3 no
C28 . C29 . H293 . 111.7 no
H291 . C29 . H293 . 109.2 no
H292 . C29 . H293 . 109.9 no
C28 . C30 . H301 . 109.2 no
C28 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 108.5 no
C28 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 109.2 no
H302 . C30 . H303 . 110.7 no
N3 . C31 . C32 . 122.7(3) yes
N3 . C31 . C36 . 119.6(3) yes
C32 . C31 . C36 . 117.5(3) yes
C31 . C32 . C33 . 119.5(3) yes
C31 . C32 . C37 . 124.6(3) yes
C33 . C32 . C37 . 115.9(3) yes
C32 . C33 . C34 . 122.6(4) yes
C32 . C33 . H331 . 118.7 no
C34 . C33 . H331 . 118.6 no
C33 . C34 . C35 . 117.5(4) yes
C33 . C34 . C38 . 120.9(4) yes
C35 . C34 . C38 . 121.7(4) yes
C34 . C35 . C36 . 121.8(4) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 118.3 no
C31 . C36 . C35 . 120.6(3) yes
C31 . C36 . C39 . 121.3(3) yes
C35 . C36 . C39 . 118.1(3) yes
C32 . C37 . H371 . 109.4 no
C32 . C37 . H373 . 111.9 no
H371 . C37 . H373 . 107.9 no
C32 . C37 . H372 . 112.8 no
H371 . C37 . H372 . 105.6 no
H373 . C37 . H372 . 108.9 no
C34 . C38 . H381 . 111.6 no
C34 . C38 . H383 . 111.2 no
H381 . C38 . H383 . 107.7 no
C34 . C38 . H382 . 110.4 no
H381 . C38 . H382 . 107.7 no
H383 . C38 . H382 . 108.1 no
C36 . C39 . H391 . 110.4 no
C36 . C39 . H393 . 111.5 no
H391 . C39 . H393 . 108.3 no
C36 . C39 . H392 . 109.7 no
H391 . C39 . H392 . 107.6 no
H393 . C39 . H392 . 109.2 no
P3 . C40 . C41 . 117.0(3) yes
P3 . C40 . C42 . 114.5(3) yes
C41 . C40 . C42 . 109.1(3) yes
P3 . C40 . H401 . 103.3 no
C41 . C40 . H401 . 106.4 no
C42 . C40 . H401 . 105.3 no
C40 . C41 . H412 . 110.4 no
C40 . C41 . H411 . 111.1 no
H412 . C41 . H411 . 109.6 no
C40 . C41 . H413 . 109.0 no
H412 . C41 . H413 . 109.1 no
H411 . C41 . H413 . 107.5 no
C40 . C42 . H422 . 111.3 no
C40 . C42 . H421 . 109.3 no
H422 . C42 . H421 . 107.9 no
C40 . C42 . H423 . 110.8 no
H422 . C42 . H423 . 108.8 no
H421 . C42 . H423 . 108.7 no
P3 . C43 . C44 . 111.1(3) yes
P3 . C43 . C45 . 119.8(3) yes
C44 . C43 . C45 . 109.4(3) yes
P3 . C43 . H431 . 103.8 no
C44 . C43 . H431 . 105.7 no
C45 . C43 . H431 . 105.7 no
C43 . C44 . H441 . 109.5 no
C43 . C44 . H442 . 110.0 no
H441 . C44 . H442 . 108.8 no
C43 . C44 . H443 . 110.6 no
H441 . C44 . H443 . 109.3 no
H442 . C44 . H443 . 108.6 no
C43 . C45 . H451 . 110.4 no
C43 . C45 . H452 . 109.8 no
H451 . C45 . H452 . 109.0 no
C43 . C45 . H453 . 110.6 no
H451 . C45 . H453 . 108.4 no
H452 . C45 . H453 . 108.6 no
Co1 . C46 . N4 . 175.3(3) yes
N4 . C47 . C48 . 107.2(4) yes
N4 . C47 . C49 . 108.1(3) yes
C48 . C47 . C49 . 110.6(4) yes
N4 . C47 . C50 . 107.1(4) yes
C48 . C47 . C50 . 112.1(4) yes
C49 . C47 . C50 . 111.4(4) yes
C47 . C48 . H481 . 112.2 no
C47 . C48 . H482 . 109.5 no
H481 . C48 . H482 . 108.3 no
C47 . C48 . H483 . 108.7 no
H481 . C48 . H483 . 109.4 no
H482 . C48 . H483 . 108.7 no
C47 . C49 . H491 . 109.0 no
C47 . C49 . H492 . 108.7 no
H491 . C49 . H492 . 109.4 no
C47 . C49 . H493 . 109.8 no
H491 . C49 . H493 . 109.4 no
H492 . C49 . H493 . 110.6 no
C47 . C50 . H501 . 111.5 no
C47 . C50 . H502 . 109.3 no
H501 . C50 . H502 . 108.6 no
C47 . C50 . H503 . 107.5 no
H501 . C50 . H503 . 110.4 no
H502 . C50 . H503 . 109.4 no
C52 . C51 . H511 . 109.9 no
C52 . C51 . H512 . 108.7 no
H511 . C51 . H512 . 108.8 no
C52 . C51 . H513 . 111.0 no
H511 . C51 . H513 . 108.8 no
H512 . C51 . H513 . 109.6 no
C51 . C52 . O2 . 107.7(6) yes
C51 . C52 . H521 . 108.0 no
O2 . C52 . H521 . 108.8 no
C51 . C52 . H522 . 111.3 no
O2 . C52 . H522 . 108.0 no
H521 . C52 . H522 . 112.7 no
O2 . C53 . C54 . 128.2(4) yes
O2 . C53 . O1 . 111.6(4) yes
C54 . C53 . O1 . 120.2(5) yes
N5 . C54 . C53 . 127.3(5) yes
N5 . C54 . H541 . 116.4 no
C53 . C54 . H541 . 116.3 no
N7 . C55 . C56 . 121.6(3) yes
N7 . C55 . C60 . 120.7(3) yes
C56 . C55 . C60 . 117.6(3) yes
C55 . C56 . C57 . 120.1(4) yes
C55 . C56 . C63 . 122.7(3) yes
C57 . C56 . C63 . 117.1(3) yes
C56 . C57 . C58 . 122.7(4) yes
C56 . C57 . H571 . 117.7 no
C58 . C57 . H571 . 119.6 no
C57 . C58 . C59 . 117.0(4) yes
C57 . C58 . C62 . 121.5(4) yes
C59 . C58 . C62 . 121.4(4) yes
C58 . C59 . C60 . 122.4(4) yes
C58 . C59 . H591 . 117.7 no
C60 . C59 . H591 . 119.9 no
C55 . C60 . C59 . 119.9(4) yes
C55 . C60 . C61 . 122.0(3) yes
C59 . C60 . C61 . 118.1(4) yes
C60 . C61 . H612 . 110.5 no
C60 . C61 . H611 . 112.7 no
H612 . C61 . H611 . 107.1 no
C60 . C61 . H613 . 112.4 no
H612 . C61 . H613 . 106.5 no
H611 . C61 . H613 . 107.4 no
C58 . C62 . H622 . 110.5 no
C58 . C62 . H621 . 110.5 no
H622 . C62 . H621 . 109.0 no
C58 . C62 . H623 . 110.6 no
H622 . C62 . H623 . 108.6 no
H621 . C62 . H623 . 107.6 no
C56 . C63 . H631 . 111.8 no
C56 . C63 . H632 . 108.8 no
H631 . C63 . H632 . 107.6 no
C56 . C63 . H633 . 111.4 no
H631 . C63 . H633 . 109.6 no
H632 . C63 . H633 . 107.5 no
P4 . C64 . C65 . 119.6(3) yes
P4 . C64 . C66 . 113.1(3) yes
C65 . C64 . C66 . 108.3(3) yes
P4 . C64 . H641 . 102.9 no
C65 . C64 . H641 . 104.9 no
C66 . C64 . H641 . 106.9 no
C64 . C65 . H651 . 109.6 no
C64 . C65 . H652 . 110.6 no
H651 . C65 . H652 . 107.5 no
C64 . C65 . H653 . 111.3 no
H651 . C65 . H653 . 109.3 no
H652 . C65 . H653 . 108.3 no
C64 . C66 . H662 . 111.7 no
C64 . C66 . H661 . 108.8 no
H662 . C66 . H661 . 109.5 no
C64 . C66 . H663 . 109.2 no
H662 . C66 . H663 . 109.5 no
H661 . C66 . H663 . 107.9 no
P4 . C67 . C68 . 118.8(3) yes
P4 . C67 . C69 . 113.5(3) yes
C68 . C67 . C69 . 107.9(3) yes
P4 . C67 . H671 . 103.3 no
C68 . C67 . H671 . 107.0 no
C69 . C67 . H671 . 105.3 no
C67 . C68 . H681 . 111.5 no
C67 . C68 . H682 . 108.7 no
H681 . C68 . H682 . 108.6 no
C67 . C68 . H683 . 111.0 no
H681 . C68 . H683 . 108.6 no
H682 . C68 . H683 . 108.3 no
C67 . C69 . H691 . 107.3 no
C67 . C69 . H692 . 109.9 no
H691 . C69 . H692 . 110.0 no
C67 . C69 . H693 . 111.0 no
H691 . C69 . H693 . 109.4 no
H692 . C69 . H693 . 109.2 no
N8 . C70 . C71 . 120.4(3) yes
N8 . C70 . C75 . 121.3(3) yes
C71 . C70 . C75 . 118.1(3) yes
C70 . C71 . C72 . 119.2(3) yes
C70 . C71 . C76 . 122.8(3) yes
C72 . C71 . C76 . 118.0(3) yes
C71 . C72 . C73 . 122.8(4) yes
C71 . C72 . H721 . 117.8 no
C73 . C72 . H721 . 119.3 no
C72 . C73 . C74 . 117.0(4) yes
C72 . C73 . C77 . 122.0(4) yes
C74 . C73 . C77 . 121.0(4) yes
C73 . C74 . C75 . 123.0(4) yes
C73 . C74 . H741 . 118.6 no
C75 . C74 . H741 . 118.5 no
C70 . C75 . C74 . 119.7(4) yes
C70 . C75 . C78 . 122.8(3) yes
C74 . C75 . C78 . 117.5(4) yes
C71 . C76 . H762 . 110.0 no
C71 . C76 . H761 . 113.5 no
H762 . C76 . H761 . 108.5 no
C71 . C76 . H763 . 109.0 no
H762 . C76 . H763 . 107.2 no
H761 . C76 . H763 . 108.5 no
C73 . C77 . H772 . 110.5 no
C73 . C77 . H771 . 110.6 no
H772 . C77 . H771 . 109.2 no
C73 . C77 . H773 . 110.7 no
H772 . C77 . H773 . 106.7 no
H771 . C77 . H773 . 108.9 no
C75 . C78 . H782 . 109.6 no
C75 . C78 . H781 . 111.0 no
H782 . C78 . H781 . 108.1 no
C75 . C78 . H783 . 111.2 no
H782 . C78 . H783 . 107.9 no
H781 . C78 . H783 . 108.8 no
P5 . C79 . C80 . 118.2(3) yes
P5 . C79 . C81 . 113.0(3) yes
C80 . C79 . C81 . 109.8(3) yes
P5 . C79 . H791 . 102.6 no
C80 . C79 . H791 . 106.1 no
C81 . C79 . H791 . 106.0 no
C79 . C80 . H801 . 111.4 no
C79 . C80 . H802 . 110.9 no
H801 . C80 . H802 . 107.8 no
C79 . C80 . H803 . 111.1 no
H801 . C80 . H803 . 107.5 no
H802 . C80 . H803 . 108.0 no
C79 . C81 . H811 . 110.4 no
C79 . C81 . H812 . 111.2 no
H811 . C81 . H812 . 108.6 no
C79 . C81 . H813 . 108.8 no
H811 . C81 . H813 . 109.5 no
H812 . C81 . H813 . 108.2 no
P5 . C82 . C83 . 118.9(3) yes
P5 . C82 . C84 . 112.3(3) yes
C83 . C82 . C84 . 108.0(3) yes
P5 . C82 . H821 . 103.9 no
C83 . C82 . H821 . 105.0 no
C84 . C82 . H821 . 107.9 no
C82 . C83 . H831 . 109.7 no
C82 . C83 . H833 . 110.9 no
H831 . C83 . H833 . 108.6 no
C82 . C83 . H832 . 110.2 no
H831 . C83 . H832 . 108.9 no
H833 . C83 . H832 . 108.5 no
C82 . C84 . H841 . 112.2 no
C82 . C84 . H843 . 110.4 no
H841 . C84 . H843 . 109.2 no
C82 . C84 . H842 . 108.0 no
H841 . C84 . H842 . 109.9 no
H843 . C84 . H842 . 107.0 no
N9 . C85 . C86 . 120.3(3) yes
N9 . C85 . C90 . 121.1(3) yes
C86 . C85 . C90 . 118.5(3) yes
C85 . C86 . C87 . 119.3(3) yes
C85 . C86 . C91 . 122.3(3) yes
C87 . C86 . C91 . 118.4(3) yes
C86 . C87 . C88 . 122.3(4) yes
C86 . C87 . H871 . 119.3 no
C88 . C87 . H871 . 118.5 no
C87 . C88 . C89 . 117.9(3) yes
C87 . C88 . C92 . 121.1(4) yes
C89 . C88 . C92 . 121.0(4) yes
C88 . C89 . C90 . 122.1(4) yes
C88 . C89 . H891 . 118.8 no
C90 . C89 . H891 . 119.1 no
C85 . C90 . C89 . 119.5(3) yes
C85 . C90 . C93 . 123.1(3) yes
C89 . C90 . C93 . 117.4(3) yes
C86 . C91 . H911 . 111.0 no
C86 . C91 . H912 . 112.1 no
H911 . C91 . H912 . 107.1 no
C86 . C91 . H913 . 110.4 no
H911 . C91 . H913 . 107.1 no
H912 . C91 . H913 . 108.9 no
C88 . C92 . H921 . 111.2 no
C88 . C92 . H923 . 111.0 no
H921 . C92 . H923 . 107.8 no
C88 . C92 . H922 . 111.5 no
H921 . C92 . H922 . 108.0 no
H923 . C92 . H922 . 107.2 no
C90 . C93 . H931 . 109.7 no
C90 . C93 . H933 . 111.7 no
H931 . C93 . H933 . 109.5 no
C90 . C93 . H932 . 108.3 no
H931 . C93 . H932 . 108.4 no
H933 . C93 . H932 . 109.3 no
P6 . C94 . C95 . 119.3(3) yes
P6 . C94 . C96 . 112.8(3) yes
C95 . C94 . C96 . 109.5(3) yes
P6 . C94 . H941 . 102.5 no
C95 . C94 . H941 . 106.3 no
C96 . C94 . H941 . 105.0 no
C94 . C95 . H951 . 108.4 no
C94 . C95 . H952 . 108.6 no
H951 . C95 . H952 . 110.0 no
C94 . C95 . H953 . 110.9 no
H951 . C95 . H953 . 110.1 no
H952 . C95 . H953 . 108.9 no
C94 . C96 . H961 . 108.6 no
C94 . C96 . H962 . 109.5 no
H961 . C96 . H962 . 110.1 no
C94 . C96 . H963 . 109.1 no
H961 . C96 . H963 . 110.4 no
H962 . C96 . H963 . 109.2 no
P6 . C97 . C98 . 118.3(3) yes
P6 . C97 . C99 . 113.0(3) yes
C98 . C97 . C99 . 107.8(3) yes
P6 . C97 . H971 . 104.0 no
C98 . C97 . H971 . 107.3 no
C99 . C97 . H971 . 105.6 no
C97 . C98 . H981 . 109.0 no
C97 . C98 . H983 . 112.3 no
H981 . C98 . H983 . 108.7 no
C97 . C98 . H982 . 110.0 no
H981 . C98 . H982 . 108.9 no
H983 . C98 . H982 . 107.9 no
C97 . C99 . H991 . 109.5 no
C97 . C99 . H993 . 111.3 no
H991 . C99 . H993 . 108.6 no
C97 . C99 . H992 . 109.4 no
H991 . C99 . H992 . 109.5 no
H993 . C99 . H992 . 108.6 no
Co2 . C100 . N10 . 176.9(4) yes
N10 . C101 . C102 . 108.0(4) yes
N10 . C101 . C103 . 107.6(4) yes
C102 . C101 . C103 . 114.0(5) yes
N10 . C101 . C104 . 108.2(4) yes
C102 . C101 . C104 . 109.7(5) yes
C103 . C101 . C104 . 109.2(5) yes
C101 . C102 . H1021 . 106.5 no
C101 . C102 . H1023 . 109.9 no
H1021 . C102 . H1023 . 110.1 no
C101 . C102 . H1022 . 109.0 no
H1021 . C102 . H1022 . 110.3 no
H1023 . C102 . H1022 . 110.9 no
C101 . C103 . H1031 . 108.8 no
C101 . C103 . H1033 . 108.0 no
H1031 . C103 . H1033 . 109.8 no
C101 . C103 . H1032 . 109.8 no
H1031 . C103 . H1032 . 109.6 no
H1033 . C103 . H1032 . 110.7 no
C101 . C104 . H1041 . 108.4 no
C101 . C104 . H1043 . 109.0 no
H1041 . C104 . H1043 . 111.3 no
C101 . C104 . H1042 . 108.2 no
H1041 . C104 . H1042 . 108.9 no
H1043 . C104 . H1042 . 111.0 no
C106 . C105 . H1051 . 110.0 no
C106 . C105 . H1053 . 109.8 no
H1051 . C105 . H1053 . 109.0 no
C106 . C105 . H1052 . 109.8 no
H1051 . C105 . H1052 . 110.0 no
H1053 . C105 . H1052 . 108.2 no
C105 . C106 . C107 . 119.6(6) yes
C105 . C106 . C111 . 121.3(5) yes
C107 . C106 . C111 . 119.1(5) yes
C106 . C107 . C108 . 119.6(6) yes
C106 . C107 . H1071 . 119.3 no
C108 . C107 . H1071 . 121.1 no
C107 . C108 . C109 . 121.5(5) yes
C107 . C108 . H1081 . 119.5 no
C109 . C108 . H1081 . 119.0 no
C108 . C109 . C110 . 118.0(5) yes
C108 . C109 . H1091 . 120.7 no
C110 . C109 . H1091 . 121.3 no
C109 . C110 . C111 . 121.6(5) yes
C109 . C110 . H1101 . 119.4 no
C111 . C110 . H1101 . 119.0 no
C106 . C111 . C110 . 120.1(5) yes
C106 . C111 . H1111 . 119.5 no
C110 . C111 . H1111 . 120.3 no
C113 . C112 . H1121 . 110.2 no
C113 . C112 . H1122 . 104.2 no
H1121 . C112 . H1122 . 111.0 no
C113 . C112 . H1123 . 109.8 no
H1121 . C112 . H1123 . 110.7 no
H1122 . C112 . H1123 . 110.8 no
C112 . C113 . C114 . 121.1(6) yes
C112 . C113 . C118 . 118.3(6) yes
C114 . C113 . C118 . 120.5(6) yes
C113 . C114 . C115 . 117.8(6) yes
C113 . C114 . H1141 . 120.5 no
C115 . C114 . H1141 . 121.7 no
C114 . C115 . C116 . 123.1(7) yes
C114 . C115 . H1151 . 120.5 no
C116 . C115 . H1151 . 116.3 no
C115 . C116 . C117 . 116.2(7) yes
C115 . C116 . H1161 . 121.2 no
C117 . C116 . H1161 . 122.6 no
C116 . C117 . C118 . 124.8(7) yes
C116 . C117 . H1171 . 117.8 no
C118 . C117 . H1171 . 117.5 no
C113 . C118 . C117 . 117.4(6) yes
C113 . C118 . H1181 . 121.1 no
C117 . C118 . H1181 . 121.5 no
Zr1 . N60 . N50 . 73.5(16) yes
C530 . O20 . C520 . 124.4(5) yes
O20 . C530 . C540 . 119(2) yes
O20 . C530 . O10 . 113(2) yes
C540 . C530 . O10 . 128(3) yes
C530 . C540 . N50 . 131(3) yes
C530 . C540 . H5401 . 114.2 no
N50 . C540 . H5401 . 114.9 no
Zr1 . N50 . C540 . 163(3) yes
Zr1 . N50 . N60 . 74.3(15) yes
C540 . N50 . N60 . 122(3) yes
C53 . O1 . Zr1 . 161.4(4) yes
C530 . O10 . Zr2 . 171(2) yes
C520 . C510 . H5102 . 109.7 no
C520 . C510 . H5101 . 109.2 no
H5102 . C510 . H5101 . 109.4 no
C520 . C510 . H5103 . 109.1 no
H5102 . C510 . H5103 . 109.9 no
H5101 . C510 . H5103 . 109.6 no
O20 . C520 . C510 . 135(2) yes
O20 . C520 . H5202 . 101.9 no
C510 . C520 . H5202 . 102.6 no
O20 . C520 . H5201 . 103.2 no
C510 . C520 . H5201 . 103.4 no
H5202 . C520 . H5201 . 109.4 no


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 268 63 ' '
2 0.500 0.651 0.000 547 115 ' '
3 0.310 0.968 0.301 9 0 ' '
4 0.690 0.032 0.699 9 0 ' '
_platon_squeeze_details          
;
During the structure solution, only two toluene solvate 
molecules could be located and successfully refined or 
modeled; electron density difference maps revealed that 
there was considerable disorder involving at least 
three additional toluene molecules per unit cell.  
From history, the remaining solvate was confirmed as 
toluene in a volume of 837.3 Å3 per unit cell (12.9%).  
It appeared that the cavity areas contained approximately 
three (but perhaps more) toluene, located near the center 
of symmetry at (0, 0, .5) and in a long channel centered 
at the general position (0.5, 0.651, 0) as shown in the 
projection below.  Modeling with or without restraints 
was unsuccessful, as was step by step acquisition of peaks 
using successive electron density difference maps.  Thus, 
the structure factors were modified using the PLATON SQUEEZE
 technique, in order to produce a new structure factor set.  
PLATON reported a total electron density of 178 e- per unit cell, 
likely representing 3-4 toluene molecules, consistent with our 
earlier observations.  Use of the SQUEEZE technique resulted 
in a decrease of ca. 3.0 % in R. 
;
####################################################################### 
# 
# 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 1484607'
_audit_update_record             
;
2016-06-10 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-06-07
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'CTV_13_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.2422(2)
_cell_length_b                   15.6852(3)
_cell_length_c                   38.6830(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.0071(14)
_cell_angle_gamma                90
_cell_volume                     6821.2(2)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C67 H104 Co1 N6 O1 P3 Zr1 
# Dc =      1.22 Fooo =   2672.00 Mu =      5.10 M =   1252.68
# Found Formula = C67 H104 Co1 N6 O1 P3 Zr1 
# Dc =      1.22 FOOO =   2672.00 Mu =      5.10 M =   1252.68

_chemical_formula_sum            'C67 H104 Co1 N6 O1 P3 Zr1'
_chemical_formula_moiety         'C67 H104 Co1 N6 O1 P3 Zr1'
_chemical_compound_source        ?
_chemical_formula_weight         1252.68


_cell_measurement_reflns_used    9832
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.490

_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.510

# Sheldrick geometric approximatio 0.93 0.94 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_reflns_number            94527
_reflns_number_total             13414
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13414 
# Theoretical number of reflections is about 26875 


_diffrn_reflns_theta_min         1.053
_diffrn_reflns_theta_max         26.019
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.019
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              47

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.29


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         13414
_refine_ls_number_restraints     0
_refine_ls_number_parameters     713
_oxford_refine_ls_R_factor_ref   0.0417
_refine_ls_wR_factor_ref         0.0809
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0011856
_refine_ls_shift/su_mean         0.0000285


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13414
_refine_ls_R_factor_all          0.0417
_refine_ls_wR_factor_all         0.0809

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10734
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_gt          0.0702

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 4.65P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zr1 Zr 0.77428(2) 0.327747(16) 0.369355(7) 0.0142 1.0000 Uani . . . . . .
Co1 Co 0.70504(3) 0.25233(2) 0.432207(10) 0.0155 1.0000 Uani . . . . . .
P1 P 0.54545(7) 0.25392(5) 0.39887(2) 0.0179 1.0000 Uani . . . . . .
P2 P 0.80019(7) 0.37103(5) 0.446253(19) 0.0178 1.0000 Uani . . . . . .
P3 P 0.83434(8) 0.42583(5) 0.31551(2) 0.0221 1.0000 Uani . . . . . .
O1 O 0.5008(3) 0.2045(2) 0.64623(7) 0.0527 1.0000 Uani . . . . . .
N1 N 0.5881(2) 0.30402(15) 0.36181(6) 0.0164 1.0000 Uani . . . . . .
N2 N 0.8379(2) 0.41642(16) 0.40728(6) 0.0181 1.0000 Uani . . . . . .
N3 N 0.8656(2) 0.32109(16) 0.32018(6) 0.0189 1.0000 Uani . . . . . .
N4 N 0.8110(2) 0.21835(15) 0.39329(6) 0.0163 1.0000 Uani . . . . . .
N5 N 0.8033(2) 0.15840(15) 0.41776(6) 0.0174 1.0000 Uani . . . . . .
N6 N 0.5863(3) 0.21861(19) 0.49913(7) 0.0305 1.0000 Uani . . . . . .
C1 C 0.5292(3) 0.30330(19) 0.32877(8) 0.0195 1.0000 Uani . . . . . .
C2 C 0.4499(3) 0.3682(2) 0.31893(8) 0.0228 1.0000 Uani . . . . . .
C3 C 0.4170(3) 0.4404(2) 0.34233(9) 0.0316 1.0000 Uani . . . . . .
C4 C 0.4012(3) 0.3674(2) 0.28583(9) 0.0317 1.0000 Uani . . . . . .
C5 C 0.4269(3) 0.3055(2) 0.26174(9) 0.0329 1.0000 Uani . . . . . .
C6 C 0.3728(4) 0.3086(3) 0.22605(10) 0.0520 1.0000 Uani . . . . . .
C7 C 0.5045(3) 0.2420(2) 0.27166(9) 0.0317 1.0000 Uani . . . . . .
C8 C 0.5567(3) 0.2395(2) 0.30445(8) 0.0234 1.0000 Uani . . . . . .
C9 C 0.6398(3) 0.1665(2) 0.31140(9) 0.0298 1.0000 Uani . . . . . .
C10 C 0.4976(3) 0.1442(2) 0.38631(9) 0.0282 1.0000 Uani . . . . . .
C11 C 0.3863(3) 0.1364(2) 0.36370(10) 0.0416 1.0000 Uani . . . . . .
C12 C 0.4913(3) 0.0825(2) 0.41691(9) 0.0361 1.0000 Uani . . . . . .
C13 C 0.4057(3) 0.3069(2) 0.41265(9) 0.0286 1.0000 Uani . . . . . .
C14 C 0.3345(3) 0.2558(3) 0.43907(11) 0.0538 1.0000 Uani . . . . . .
C15 C 0.4338(3) 0.3942(3) 0.42773(10) 0.0369 1.0000 Uani . . . . . .
C16 C 0.8808(3) 0.5025(2) 0.40359(8) 0.0204 1.0000 Uani . . . . . .
C17 C 1.0029(3) 0.5226(2) 0.40600(8) 0.0238 1.0000 Uani . . . . . .
C18 C 1.0979(3) 0.4564(2) 0.41076(9) 0.0275 1.0000 Uani . . . . . .
C19 C 1.0395(3) 0.6064(2) 0.40272(9) 0.0332 1.0000 Uani . . . . . .
C20 C 0.9626(4) 0.6737(2) 0.39714(10) 0.0407 1.0000 Uani . . . . . .
C21 C 1.0066(5) 0.7646(2) 0.39408(13) 0.0573 1.0000 Uani . . . . . .
C22 C 0.8432(3) 0.6525(2) 0.39420(9) 0.0350 1.0000 Uani . . . . . .
C23 C 0.8018(3) 0.5695(2) 0.39652(8) 0.0263 1.0000 Uani . . . . . .
C24 C 0.6707(3) 0.5550(2) 0.39001(9) 0.0330 1.0000 Uani . . . . . .
C25 C 0.7290(3) 0.4601(2) 0.47103(8) 0.0259 1.0000 Uani . . . . . .
C26 C 0.8123(4) 0.5305(2) 0.48371(9) 0.0386 1.0000 Uani . . . . . .
C27 C 0.6490(3) 0.4310(2) 0.50133(8) 0.0273 1.0000 Uani . . . . . .
C28 C 0.9398(3) 0.3520(2) 0.47122(8) 0.0232 1.0000 Uani . . . . . .
C29 C 0.9132(3) 0.3306(3) 0.50930(9) 0.0347 1.0000 Uani . . . . . .
C30 C 1.0081(3) 0.2769(2) 0.45556(9) 0.0282 1.0000 Uani . . . . . .
C31 C 0.9489(3) 0.27106(18) 0.30088(8) 0.0189 1.0000 Uani . . . . . .
C32 C 1.0592(3) 0.2508(2) 0.31654(8) 0.0236 1.0000 Uani . . . . . .
C33 C 1.0877(3) 0.2804(2) 0.35242(8) 0.0303 1.0000 Uani . . . . . .
C34 C 1.1426(3) 0.2035(2) 0.29859(9) 0.0272 1.0000 Uani . . . . . .
C35 C 1.1217(3) 0.1734(2) 0.26558(9) 0.0312 1.0000 Uani . . . . . .
C36 C 1.2113(3) 0.1162(2) 0.24775(10) 0.0403 1.0000 Uani . . . . . .
C37 C 1.0143(3) 0.1932(2) 0.25042(9) 0.0249 1.0000 Uani . . . . . .
C38 C 0.9267(3) 0.2411(2) 0.26748(8) 0.0239 1.0000 Uani . . . . . .
C39 C 0.8120(3) 0.2541(2) 0.24832(9) 0.0334 1.0000 Uani . . . . . .
C40 C 0.7408(3) 0.4513(2) 0.27741(9) 0.0348 1.0000 Uani . . . . . .
C41 C 0.8022(4) 0.4683(3) 0.24294(10) 0.0532 1.0000 Uani . . . . . .
C42 C 0.6581(4) 0.5247(3) 0.28667(12) 0.0512 1.0000 Uani . . . . . .
C43 C 0.9752(3) 0.4875(2) 0.31268(10) 0.0338 1.0000 Uani . . . . . .
C44 C 1.0656(4) 0.4631(3) 0.28477(11) 0.0471 1.0000 Uani . . . . . .
C45 C 0.9511(4) 0.5834(2) 0.31164(11) 0.0480 1.0000 Uani . . . . . .
C46 C 0.8593(3) 0.0852(2) 0.41857(8) 0.0197 1.0000 Uani . . . . . .
C47 C 0.9401(3) 0.05778(19) 0.39065(8) 0.0201 1.0000 Uani . . . . . .
C48 C 0.9119(3) 0.0669(2) 0.35571(9) 0.0295 1.0000 Uani . . . . . .
C49 C 0.9884(4) 0.0398(2) 0.33020(10) 0.0369 1.0000 Uani . . . . . .
C50 C 1.0960(4) 0.0030(2) 0.33900(12) 0.0426 1.0000 Uani . . . . . .
C51 C 1.1267(3) -0.0061(2) 0.37325(11) 0.0376 1.0000 Uani . . . . . .
C52 C 1.0493(3) 0.0206(2) 0.39886(9) 0.0290 1.0000 Uani . . . . . .
C53 C 0.8434(3) 0.0304(2) 0.44935(8) 0.0241 1.0000 Uani . . . . . .
C54 C 0.8560(3) -0.0579(2) 0.44626(10) 0.0307 1.0000 Uani . . . . . .
C55 C 0.8495(3) -0.1097(2) 0.47546(11) 0.0378 1.0000 Uani . . . . . .
C56 C 0.8287(3) -0.0762(3) 0.50704(10) 0.0403 1.0000 Uani . . . . . .
C57 C 0.8133(3) 0.0111(3) 0.51037(9) 0.0383 1.0000 Uani . . . . . .
C58 C 0.8203(3) 0.0646(2) 0.48201(9) 0.0301 1.0000 Uani . . . . . .
C59 C 0.6332(3) 0.2341(2) 0.47272(8) 0.0226 1.0000 Uani . . . . . .
C60 C 0.5343(3) 0.1963(2) 0.53229(9) 0.0339 1.0000 Uani . . . . . .
C61 C 0.4846(4) 0.1061(2) 0.52879(10) 0.0397 1.0000 Uani . . . . . .
C62 C 0.4361(4) 0.2599(3) 0.54019(11) 0.0540 1.0000 Uani . . . . . .
C63 C 0.6316(4) 0.2004(3) 0.55930(10) 0.0593 1.0000 Uani . . . . . .
C64 C 0.6399(6) 0.3168(4) 0.64868(15) 0.0853 1.0000 Uani . . . . . .
C65 C 0.6146(4) 0.2258(3) 0.65837(12) 0.0605 1.0000 Uani . . . . . .
C66 C 0.4671(5) 0.1205(3) 0.65507(13) 0.0668 1.0000 Uani . . . . . .
C67 C 0.3443(5) 0.1029(4) 0.64173(16) 0.0919 1.0000 Uani . . . . . .
H31 H 0.3541 0.4238 0.3576 0.0471 1.0000 Uiso R . . . . .
H32 H 0.3919 0.4880 0.3278 0.0468 1.0000 Uiso R . . . . .
H33 H 0.4846 0.4561 0.3553 0.0467 1.0000 Uiso R . . . . .
H41 H 0.3504 0.4113 0.2795 0.0381 1.0000 Uiso R . . . . .
H61 H 0.4011 0.3574 0.2145 0.0785 1.0000 Uiso R . . . . .
H62 H 0.3951 0.2578 0.2136 0.0783 1.0000 Uiso R . . . . .
H63 H 0.2897 0.3124 0.2282 0.0787 1.0000 Uiso R . . . . .
H71 H 0.5233 0.1989 0.2558 0.0374 1.0000 Uiso R . . . . .
H91 H 0.6872 0.1781 0.3312 0.0446 1.0000 Uiso R . . . . .
H92 H 0.6938 0.1567 0.2922 0.0449 1.0000 Uiso R . . . . .
H93 H 0.5951 0.1159 0.3153 0.0449 1.0000 Uiso R . . . . .
H101 H 0.5650 0.1261 0.3724 0.0336 1.0000 Uiso R . . . . .
H111 H 0.3774 0.0802 0.3541 0.0624 1.0000 Uiso R . . . . .
H112 H 0.3189 0.1500 0.3775 0.0625 1.0000 Uiso R . . . . .
H113 H 0.3904 0.1766 0.3447 0.0627 1.0000 Uiso R . . . . .
H121 H 0.4800 0.0255 0.4078 0.0530 1.0000 Uiso R . . . . .
H122 H 0.4250 0.0972 0.4313 0.0544 1.0000 Uiso R . . . . .
H123 H 0.5641 0.0861 0.4302 0.0534 1.0000 Uiso R . . . . .
H131 H 0.3568 0.3145 0.3924 0.0343 1.0000 Uiso R . . . . .
H141 H 0.3839 0.2385 0.4585 0.0803 1.0000 Uiso R . . . . .
H142 H 0.2705 0.2897 0.4481 0.0806 1.0000 Uiso R . . . . .
H143 H 0.3013 0.2046 0.4287 0.0803 1.0000 Uiso R . . . . .
H151 H 0.3634 0.4283 0.4298 0.0547 1.0000 Uiso R . . . . .
H152 H 0.4666 0.3892 0.4502 0.0549 1.0000 Uiso R . . . . .
H153 H 0.4880 0.4250 0.4130 0.0542 1.0000 Uiso R . . . . .
H181 H 1.0608 0.4011 0.4064 0.0401 1.0000 Uiso R . . . . .
H182 H 1.1297 0.4581 0.4342 0.0406 1.0000 Uiso R . . . . .
H183 H 1.1616 0.4658 0.3946 0.0413 1.0000 Uiso R . . . . .
H191 H 1.1208 0.6188 0.4051 0.0391 1.0000 Uiso R . . . . .
H211 H 1.0731 0.7673 0.3784 0.0867 1.0000 Uiso R . . . . .
H212 H 1.0312 0.7867 0.4154 0.0863 1.0000 Uiso R . . . . .
H213 H 0.9451 0.8013 0.3847 0.0861 1.0000 Uiso R . . . . .
H221 H 0.7875 0.6959 0.3903 0.0413 1.0000 Uiso R . . . . .
H241 H 0.6463 0.5813 0.3690 0.0499 1.0000 Uiso R . . . . .
H242 H 0.6523 0.4953 0.3878 0.0492 1.0000 Uiso R . . . . .
H243 H 0.6219 0.5778 0.4075 0.0496 1.0000 Uiso R . . . . .
H251 H 0.6791 0.4855 0.4538 0.0308 1.0000 Uiso R . . . . .
H261 H 0.7639 0.5774 0.4940 0.0577 1.0000 Uiso R . . . . .
H262 H 0.8668 0.5067 0.5012 0.0575 1.0000 Uiso R . . . . .
H263 H 0.8575 0.5537 0.4645 0.0576 1.0000 Uiso R . . . . .
H271 H 0.5959 0.3878 0.4945 0.0410 1.0000 Uiso R . . . . .
H272 H 0.6927 0.4086 0.5203 0.0402 1.0000 Uiso R . . . . .
H273 H 0.6031 0.4793 0.5091 0.0396 1.0000 Uiso R . . . . .
H281 H 0.9867 0.4043 0.4694 0.0275 1.0000 Uiso R . . . . .
H291 H 0.8818 0.3792 0.5217 0.0518 1.0000 Uiso R . . . . .
H292 H 0.8581 0.2842 0.5104 0.0515 1.0000 Uiso R . . . . .
H293 H 0.9852 0.3130 0.5204 0.0514 1.0000 Uiso R . . . . .
H301 H 1.0880 0.2760 0.4658 0.0420 1.0000 Uiso R . . . . .
H302 H 0.9679 0.2226 0.4620 0.0421 1.0000 Uiso R . . . . .
H303 H 1.0156 0.2802 0.4308 0.0415 1.0000 Uiso R . . . . .
H331 H 1.0721 0.3398 0.3541 0.0458 1.0000 Uiso R . . . . .
H332 H 1.0388 0.2534 0.3690 0.0461 1.0000 Uiso R . . . . .
H333 H 1.1693 0.2693 0.3577 0.0465 1.0000 Uiso R . . . . .
H341 H 1.2140 0.1911 0.3090 0.0329 1.0000 Uiso R . . . . .
H361 H 1.1960 0.0587 0.2542 0.0608 1.0000 Uiso R . . . . .
H362 H 1.2023 0.1230 0.2231 0.0604 1.0000 Uiso R . . . . .
H363 H 1.2905 0.1308 0.2541 0.0599 1.0000 Uiso R . . . . .
H371 H 0.9987 0.1745 0.2279 0.0297 1.0000 Uiso R . . . . .
H391 H 0.8250 0.2892 0.2287 0.0504 1.0000 Uiso R . . . . .
H392 H 0.7832 0.1992 0.2410 0.0494 1.0000 Uiso R . . . . .
H393 H 0.7524 0.2801 0.2629 0.0490 1.0000 Uiso R . . . . .
H401 H 0.6891 0.4023 0.2739 0.0404 1.0000 Uiso R . . . . .
H411 H 0.7450 0.4716 0.2247 0.0800 1.0000 Uiso R . . . . .
H412 H 0.8419 0.5211 0.2450 0.0797 1.0000 Uiso R . . . . .
H413 H 0.8581 0.4255 0.2375 0.0801 1.0000 Uiso R . . . . .
H421 H 0.6055 0.5374 0.2676 0.0764 1.0000 Uiso R . . . . .
H422 H 0.6130 0.5119 0.3073 0.0766 1.0000 Uiso R . . . . .
H423 H 0.7044 0.5752 0.2909 0.0766 1.0000 Uiso R . . . . .
H431 H 1.0136 0.4779 0.3345 0.0399 1.0000 Uiso R . . . . .
H441 H 1.0403 0.4826 0.2623 0.0693 1.0000 Uiso R . . . . .
H442 H 1.1397 0.4901 0.2894 0.0695 1.0000 Uiso R . . . . .
H443 H 1.0793 0.4022 0.2839 0.0697 1.0000 Uiso R . . . . .
H451 H 0.9253 0.6008 0.2889 0.0718 1.0000 Uiso R . . . . .
H452 H 1.0220 0.6153 0.3170 0.0720 1.0000 Uiso R . . . . .
H453 H 0.8881 0.5980 0.3269 0.0717 1.0000 Uiso R . . . . .
H481 H 0.8390 0.0919 0.3490 0.0343 1.0000 Uiso R . . . . .
H491 H 0.9679 0.0465 0.3068 0.0445 1.0000 Uiso R . . . . .
H501 H 1.1489 -0.0143 0.3217 0.0508 1.0000 Uiso R . . . . .
H511 H 1.1982 -0.0314 0.3799 0.0452 1.0000 Uiso R . . . . .
H521 H 1.0706 0.0147 0.4215 0.0344 1.0000 Uiso R . . . . .
H541 H 0.8714 -0.0815 0.4244 0.0372 1.0000 Uiso R . . . . .
H551 H 0.8595 -0.1672 0.4732 0.0445 1.0000 Uiso R . . . . .
H561 H 0.8231 -0.1128 0.5267 0.0480 1.0000 Uiso R . . . . .
H571 H 0.7983 0.0348 0.5322 0.0458 1.0000 Uiso R . . . . .
H581 H 0.8102 0.1214 0.4850 0.0356 1.0000 Uiso R . . . . .
H611 H 0.4301 0.1024 0.5096 0.0597 1.0000 Uiso R . . . . .
H612 H 0.5488 0.0661 0.5253 0.0600 1.0000 Uiso R . . . . .
H613 H 0.4447 0.0904 0.5500 0.0600 1.0000 Uiso R . . . . .
H621 H 0.3741 0.2575 0.5234 0.0807 1.0000 Uiso R . . . . .
H622 H 0.4659 0.3173 0.5406 0.0801 1.0000 Uiso R . . . . .
H623 H 0.4015 0.2469 0.5624 0.0811 1.0000 Uiso R . . . . .
H631 H 0.6010 0.1840 0.5820 0.0893 1.0000 Uiso R . . . . .
H632 H 0.6943 0.1618 0.5531 0.0891 1.0000 Uiso R . . . . .
H633 H 0.6627 0.2574 0.5607 0.0887 1.0000 Uiso R . . . . .
H641 H 0.6323 0.3226 0.6240 0.1267 1.0000 Uiso R . . . . .
H642 H 0.7187 0.3321 0.6563 0.1271 1.0000 Uiso R . . . . .
H643 H 0.5818 0.3519 0.6603 0.1270 1.0000 Uiso R . . . . .
H651 H 0.6750 0.1874 0.6492 0.0723 1.0000 Uiso R . . . . .
H652 H 0.6128 0.2198 0.6835 0.0721 1.0000 Uiso R . . . . .
H661 H 0.4669 0.1156 0.6805 0.0803 1.0000 Uiso R . . . . .
H662 H 0.5238 0.0806 0.6455 0.0800 1.0000 Uiso R . . . . .
H671 H 0.2891 0.1389 0.6545 0.1380 1.0000 Uiso R . . . . .
H672 H 0.3401 0.1154 0.6178 0.1378 1.0000 Uiso R . . . . .
H673 H 0.3247 0.0440 0.6460 0.1378 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.065822(6)

loop_
_oxford_twin_element_scale_factors
0.5006(5)
0.4994(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 . Co1 . 2.8137(5) yes
Zr1 . P1 . 3.0436(8) yes
Zr1 . P2 . 3.0650(8) yes
Zr1 . P3 . 2.6760(8) yes
Zr1 . N1 . 2.145(2) yes
Zr1 . N2 . 2.145(2) yes
Zr1 . N3 . 2.164(2) yes
Zr1 . N4 . 1.993(2) yes
Co1 . P1 . 2.2094(9) yes
Co1 . P2 . 2.2150(9) yes
Co1 . N4 . 1.992(2) yes
Co1 . N5 . 1.924(2) yes
Co1 . C59 . 1.786(3) yes
P1 . N1 . 1.704(2) yes
P1 . C10 . 1.868(3) yes
P1 . C13 . 1.855(3) yes
P2 . N2 . 1.720(3) yes
P2 . C25 . 1.873(3) yes
P2 . C28 . 1.867(3) yes
P3 . N3 . 1.690(3) yes
P3 . C40 . 1.854(4) yes
P3 . C43 . 1.859(4) yes
O1 . C65 . 1.403(5) yes
O1 . C66 . 1.412(6) yes
N1 . C1 . 1.440(4) yes
N2 . C16 . 1.441(4) yes
N3 . C31 . 1.432(4) yes
N4 . N5 . 1.337(3) yes
N5 . C46 . 1.310(4) yes
N6 . C59 . 1.176(4) yes
N6 . C60 . 1.453(4) yes
C1 . C2 . 1.405(4) yes
C1 . C8 . 1.408(4) yes
C2 . C3 . 1.496(5) yes
C2 . C4 . 1.393(5) yes
C3 . H31 . 0.958 no
C3 . H32 . 0.976 no
C3 . H33 . 0.945 no
C4 . C5 . 1.376(5) yes
C4 . H41 . 0.927 no
C5 . C6 . 1.509(5) yes
C5 . C7 . 1.379(5) yes
C6 . H61 . 0.942 no
C6 . H62 . 0.964 no
C6 . H63 . 0.940 no
C7 . C8 . 1.398(5) yes
C7 . H71 . 0.937 no
C8 . C9 . 1.502(5) yes
C9 . H91 . 0.951 no
C9 . H92 . 0.971 no
C9 . H93 . 0.951 no
C10 . C11 . 1.531(5) yes
C10 . C12 . 1.530(5) yes
C10 . H101 . 0.972 no
C11 . H111 . 0.963 no
C11 . H112 . 0.952 no
C11 . H113 . 0.970 no
C12 . H121 . 0.970 no
C12 . H122 . 0.959 no
C12 . H123 . 0.969 no
C13 . C14 . 1.526(5) yes
C13 . C15 . 1.521(5) yes
C13 . H131 . 0.965 no
C14 . H141 . 0.972 no
C14 . H142 . 0.960 no
C14 . H143 . 0.972 no
C15 . H151 . 0.958 no
C15 . H152 . 0.949 no
C15 . H153 . 0.964 no
C16 . C17 . 1.411(4) yes
C16 . C23 . 1.403(5) yes
C17 . C18 . 1.501(5) yes
C17 . C19 . 1.384(5) yes
C18 . H181 . 0.976 no
C18 . H182 . 0.974 no
C18 . H183 . 0.962 no
C19 . C20 . 1.381(6) yes
C19 . H191 . 0.938 no
C20 . C21 . 1.513(5) yes
C20 . C22 . 1.388(6) yes
C21 . H211 . 0.964 no
C21 . H212 . 0.936 no
C21 . H213 . 0.970 no
C22 . C23 . 1.386(5) yes
C22 . H221 . 0.937 no
C23 . C24 . 1.512(5) yes
C24 . H241 . 0.951 no
C24 . H242 . 0.963 no
C24 . H243 . 0.943 no
C25 . C26 . 1.529(5) yes
C25 . C27 . 1.547(4) yes
C25 . H251 . 0.959 no
C26 . H261 . 0.997 no
C26 . H262 . 0.987 no
C26 . H263 . 0.972 no
C27 . H271 . 0.942 no
C27 . H272 . 0.949 no
C27 . H273 . 0.964 no
C28 . C29 . 1.540(4) yes
C28 . C30 . 1.531(5) yes
C28 . H281 . 0.977 no
C29 . H291 . 0.967 no
C29 . H292 . 0.957 no
C29 . H293 . 0.958 no
C30 . H301 . 0.982 no
C30 . H302 . 0.995 no
C30 . H303 . 0.963 no
C31 . C32 . 1.415(4) yes
C31 . C38 . 1.397(4) yes
C32 . C33 . 1.499(4) yes
C32 . C34 . 1.384(4) yes
C33 . H331 . 0.949 no
C33 . H332 . 0.946 no
C33 . H333 . 0.955 no
C34 . C35 . 1.381(5) yes
C34 . H341 . 0.919 no
C35 . C36 . 1.515(4) yes
C35 . C37 . 1.378(5) yes
C36 . H361 . 0.952 no
C36 . H362 . 0.964 no
C36 . H363 . 0.952 no
C37 . C38 . 1.404(4) yes
C37 . H371 . 0.934 no
C38 . C39 . 1.501(5) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.962 no
C39 . H393 . 0.965 no
C40 . C41 . 1.525(5) yes
C40 . C42 . 1.523(5) yes
C40 . H401 . 0.974 no
C41 . H411 . 0.957 no
C41 . H412 . 0.944 no
C41 . H413 . 0.944 no
C42 . H421 . 0.967 no
C42 . H422 . 0.965 no
C42 . H423 . 0.962 no
C43 . C44 . 1.532(5) yes
C43 . C45 . 1.530(5) yes
C43 . H431 . 0.961 no
C44 . H441 . 0.963 no
C44 . H442 . 0.952 no
C44 . H443 . 0.967 no
C45 . H451 . 0.966 no
C45 . H452 . 0.962 no
C45 . H453 . 0.951 no
C46 . C47 . 1.475(4) yes
C46 . C53 . 1.479(4) yes
C47 . C48 . 1.396(5) yes
C47 . C52 . 1.396(4) yes
C48 . C49 . 1.377(5) yes
C48 . H481 . 0.945 no
C49 . C50 . 1.382(6) yes
C49 . H491 . 0.939 no
C50 . C51 . 1.377(6) yes
C50 . H501 . 0.935 no
C51 . C52 . 1.383(5) yes
C51 . H511 . 0.933 no
C52 . H521 . 0.914 no
C53 . C54 . 1.397(5) yes
C53 . C58 . 1.397(5) yes
C54 . C55 . 1.393(5) yes
C54 . H541 . 0.941 no
C55 . C56 . 1.350(6) yes
C55 . H551 . 0.913 no
C56 . C57 . 1.386(6) yes
C56 . H561 . 0.955 no
C57 . C58 . 1.383(5) yes
C57 . H571 . 0.937 no
C58 . H581 . 0.906 no
C60 . C61 . 1.527(5) yes
C60 . C62 . 1.520(5) yes
C60 . C63 . 1.514(6) yes
C61 . H611 . 0.965 no
C61 . H612 . 0.965 no
C61 . H613 . 0.966 no
C62 . H621 . 0.953 no
C62 . H622 . 0.961 no
C62 . H623 . 0.963 no
C63 . H631 . 0.977 no
C63 . H632 . 0.959 no
C63 . H633 . 0.962 no
C64 . C65 . 1.504(7) yes
C64 . H641 . 0.964 no
C64 . H642 . 0.964 no
C64 . H643 . 0.965 no
C65 . H651 . 0.974 no
C65 . H652 . 0.978 no
C66 . C67 . 1.499(8) yes
C66 . H661 . 0.987 no
C66 . H662 . 0.968 no
C67 . H671 . 0.974 no
C67 . H672 . 0.948 no
C67 . H673 . 0.964 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 . P1 . 44.103(17) yes
Co1 . Zr1 . P2 . 44.010(17) yes
P1 . Zr1 . P2 . 78.49(2) yes
Co1 . Zr1 . P3 . 169.77(2) yes
P1 . Zr1 . P3 . 136.39(3) yes
P2 . Zr1 . P3 . 127.16(3) yes
Co1 . Zr1 . N1 . 76.97(6) yes
P1 . Zr1 . N1 . 32.92(6) yes
P2 . Zr1 . N1 . 105.25(7) yes
P3 . Zr1 . N1 . 103.89(7) yes
Co1 . Zr1 . N2 . 76.93(7) yes
P1 . Zr1 . N2 . 105.78(7) yes
P2 . Zr1 . N2 . 32.93(7) yes
P3 . Zr1 . N2 . 94.33(7) yes
N1 . Zr1 . N2 . 122.07(9) yes
Co1 . Zr1 . N3 . 150.52(7) yes
P1 . Zr1 . N3 . 135.44(7) yes
P2 . Zr1 . N3 . 144.95(7) yes
P3 . Zr1 . N3 . 39.09(7) yes
N1 . Zr1 . N3 . 109.57(9) yes
Co1 . Zr1 . N4 . 45.08(7) yes
P1 . Zr1 . N4 . 70.92(7) yes
P2 . Zr1 . N4 . 73.75(7) yes
P3 . Zr1 . N4 . 143.54(7) yes
N1 . Zr1 . N4 . 96.64(9) yes
N2 . Zr1 . N3 . 118.32(9) yes
N2 . Zr1 . N4 . 99.88(10) yes
N3 . Zr1 . N4 . 105.58(9) yes
Zr1 . Co1 . P1 . 73.48(2) yes
Zr1 . Co1 . P2 . 74.03(2) yes
P1 . Co1 . P2 . 121.72(3) yes
Zr1 . Co1 . N4 . 45.10(7) yes
P1 . Co1 . N4 . 92.73(7) yes
P2 . Co1 . N4 . 96.98(7) yes
Zr1 . Co1 . N5 . 84.95(7) yes
P1 . Co1 . N5 . 107.78(8) yes
P2 . Co1 . N5 . 115.94(7) yes
N4 . Co1 . N5 . 39.87(9) yes
Zr1 . Co1 . C59 . 161.92(10) yes
P1 . Co1 . C59 . 98.44(11) yes
P2 . Co1 . C59 . 97.91(10) yes
N4 . Co1 . C59 . 152.94(12) yes
N5 . Co1 . C59 . 113.07(13) yes
Zr1 . P1 . Co1 . 62.41(2) yes
Co1 . P1 . N1 . 105.51(9) yes
Zr1 . P1 . C10 . 119.77(12) yes
Co1 . P1 . C10 . 112.05(11) yes
N1 . P1 . C10 . 106.69(14) yes
Zr1 . P1 . C13 . 130.77(11) yes
Co1 . P1 . C13 . 121.66(12) yes
N1 . P1 . C13 . 105.88(14) yes
C10 . P1 . C13 . 104.10(16) yes
Zr1 . P2 . Co1 . 61.96(2) yes
Co1 . P2 . N2 . 104.60(9) yes
Zr1 . P2 . C25 . 128.40(11) yes
Co1 . P2 . C25 . 123.09(11) yes
N2 . P2 . C25 . 104.18(13) yes
Zr1 . P2 . C28 . 123.12(10) yes
Co1 . P2 . C28 . 113.49(11) yes
N2 . P2 . C28 . 108.18(13) yes
C25 . P2 . C28 . 102.33(15) yes
Zr1 . P3 . N3 . 53.87(9) yes
Zr1 . P3 . C40 . 126.84(12) yes
N3 . P3 . C40 . 114.36(15) yes
Zr1 . P3 . C43 . 124.06(13) yes
N3 . P3 . C43 . 109.58(15) yes
C40 . P3 . C43 . 108.91(17) yes
C65 . O1 . C66 . 112.7(4) yes
P1 . N1 . Zr1 . 103.91(12) yes
P1 . N1 . C1 . 127.8(2) yes
Zr1 . N1 . C1 . 124.83(18) yes
P2 . N2 . Zr1 . 104.41(12) yes
P2 . N2 . C16 . 123.9(2) yes
Zr1 . N2 . C16 . 130.7(2) yes
P3 . N3 . Zr1 . 87.03(11) yes
P3 . N3 . C31 . 127.8(2) yes
Zr1 . N3 . C31 . 142.7(2) yes
Co1 . N4 . Zr1 . 89.82(9) yes
Co1 . N4 . N5 . 67.33(14) yes
Zr1 . N4 . N5 . 157.08(19) yes
N4 . N5 . Co1 . 72.80(14) yes
N4 . N5 . C46 . 127.0(2) yes
Co1 . N5 . C46 . 160.1(2) yes
C59 . N6 . C60 . 176.6(4) yes
N1 . C1 . C2 . 121.8(3) yes
N1 . C1 . C8 . 119.8(3) yes
C2 . C1 . C8 . 118.3(3) yes
C1 . C2 . C3 . 122.8(3) yes
C1 . C2 . C4 . 119.5(3) yes
C3 . C2 . C4 . 117.8(3) yes
C2 . C3 . H31 . 110.5 no
C2 . C3 . H32 . 107.6 no
H31 . C3 . H32 . 110.6 no
C2 . C3 . H33 . 108.7 no
H31 . C3 . H33 . 109.6 no
H32 . C3 . H33 . 109.8 no
C2 . C4 . C5 . 123.1(3) yes
C2 . C4 . H41 . 118.5 no
C5 . C4 . H41 . 118.4 no
C4 . C5 . C6 . 120.8(4) yes
C4 . C5 . C7 . 117.0(3) yes
C6 . C5 . C7 . 122.2(4) yes
C5 . C6 . H61 . 108.8 no
C5 . C6 . H62 . 108.9 no
H61 . C6 . H62 . 110.5 no
C5 . C6 . H63 . 108.8 no
H61 . C6 . H63 . 109.0 no
H62 . C6 . H63 . 110.9 no
C5 . C7 . C8 . 122.6(3) yes
C5 . C7 . H71 . 118.8 no
C8 . C7 . H71 . 118.6 no
C1 . C8 . C7 . 119.6(3) yes
C1 . C8 . C9 . 124.0(3) yes
C7 . C8 . C9 . 116.4(3) yes
C8 . C9 . H91 . 110.3 no
C8 . C9 . H92 . 111.9 no
H91 . C9 . H92 . 107.1 no
C8 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.1 no
H92 . C9 . H93 . 108.7 no
P1 . C10 . C11 . 117.2(3) yes
P1 . C10 . C12 . 113.2(2) yes
C11 . C10 . C12 . 110.7(3) yes
P1 . C10 . H101 . 100.9 no
C11 . C10 . H101 . 107.3 no
C12 . C10 . H101 . 106.3 no
C10 . C11 . H111 . 112.3 no
C10 . C11 . H112 . 108.2 no
H111 . C11 . H112 . 109.8 no
C10 . C11 . H113 . 110.0 no
H111 . C11 . H113 . 107.9 no
H112 . C11 . H113 . 108.6 no
C10 . C12 . H121 . 107.9 no
C10 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.3 no
C10 . C12 . H123 . 109.7 no
H121 . C12 . H123 . 110.9 no
H122 . C12 . H123 . 109.6 no
P1 . C13 . C14 . 113.6(3) yes
P1 . C13 . C15 . 109.7(2) yes
C14 . C13 . C15 . 109.0(3) yes
P1 . C13 . H131 . 107.7 no
C14 . C13 . H131 . 108.0 no
C15 . C13 . H131 . 108.6 no
C13 . C14 . H141 . 111.4 no
C13 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 107.6 no
C13 . C14 . H143 . 111.0 no
H141 . C14 . H143 . 108.0 no
H142 . C14 . H143 . 108.6 no
C13 . C15 . H151 . 111.2 no
C13 . C15 . H152 . 111.0 no
H151 . C15 . H152 . 107.0 no
C13 . C15 . H153 . 110.8 no
H151 . C15 . H153 . 107.0 no
H152 . C15 . H153 . 109.7 no
N2 . C16 . C17 . 121.8(3) yes
N2 . C16 . C23 . 120.6(3) yes
C17 . C16 . C23 . 117.5(3) yes
C16 . C17 . C18 . 123.1(3) yes
C16 . C17 . C19 . 119.7(3) yes
C18 . C17 . C19 . 117.2(3) yes
C17 . C18 . H181 . 106.8 no
C17 . C18 . H182 . 110.8 no
H181 . C18 . H182 . 109.9 no
C17 . C18 . H183 . 110.1 no
H181 . C18 . H183 . 110.1 no
H182 . C18 . H183 . 109.2 no
C17 . C19 . C20 . 123.7(3) yes
C17 . C19 . H191 . 118.5 no
C20 . C19 . H191 . 117.8 no
C19 . C20 . C21 . 121.9(4) yes
C19 . C20 . C22 . 115.8(3) yes
C21 . C20 . C22 . 122.3(4) yes
C20 . C21 . H211 . 110.2 no
C20 . C21 . H212 . 112.1 no
H211 . C21 . H212 . 107.9 no
C20 . C21 . H213 . 110.9 no
H211 . C21 . H213 . 106.8 no
H212 . C21 . H213 . 108.8 no
C20 . C22 . C23 . 123.0(3) yes
C20 . C22 . H221 . 119.1 no
C23 . C22 . H221 . 117.9 no
C16 . C23 . C22 . 120.2(3) yes
C16 . C23 . C24 . 122.4(3) yes
C22 . C23 . C24 . 117.3(3) yes
C23 . C24 . H241 . 111.0 no
C23 . C24 . H242 . 111.8 no
H241 . C24 . H242 . 106.5 no
C23 . C24 . H243 . 113.0 no
H241 . C24 . H243 . 106.4 no
H242 . C24 . H243 . 107.8 no
P2 . C25 . C26 . 116.2(3) yes
P2 . C25 . C27 . 114.6(2) yes
C26 . C25 . C27 . 109.0(3) yes
P2 . C25 . H251 . 101.7 no
C26 . C25 . H251 . 106.4 no
C27 . C25 . H251 . 108.1 no
C25 . C26 . H261 . 109.1 no
C25 . C26 . H262 . 109.1 no
H261 . C26 . H262 . 110.2 no
C25 . C26 . H263 . 110.2 no
H261 . C26 . H263 . 108.3 no
H262 . C26 . H263 . 110.1 no
C25 . C27 . H271 . 111.5 no
C25 . C27 . H272 . 113.2 no
H271 . C27 . H272 . 106.3 no
C25 . C27 . H273 . 108.3 no
H271 . C27 . H273 . 108.3 no
H272 . C27 . H273 . 109.2 no
P2 . C28 . C29 . 111.5(2) yes
P2 . C28 . C30 . 109.9(2) yes
C29 . C28 . C30 . 108.0(3) yes
P2 . C28 . H281 . 106.4 no
C29 . C28 . H281 . 110.8 no
C30 . C28 . H281 . 110.3 no
C28 . C29 . H291 . 111.9 no
C28 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 110.0 no
C28 . C29 . H293 . 109.1 no
H291 . C29 . H293 . 108.3 no
H292 . C29 . H293 . 107.9 no
C28 . C30 . H301 . 108.0 no
C28 . C30 . H302 . 109.3 no
H301 . C30 . H302 . 107.7 no
C28 . C30 . H303 . 113.3 no
H301 . C30 . H303 . 108.7 no
H302 . C30 . H303 . 109.6 no
N3 . C31 . C32 . 118.2(3) yes
N3 . C31 . C38 . 123.3(3) yes
C32 . C31 . C38 . 118.5(3) yes
C31 . C32 . C33 . 121.0(3) yes
C31 . C32 . C34 . 120.0(3) yes
C33 . C32 . C34 . 119.1(3) yes
C32 . C33 . H331 . 109.1 no
C32 . C33 . H332 . 111.5 no
H331 . C33 . H332 . 106.5 no
C32 . C33 . H333 . 110.3 no
H331 . C33 . H333 . 110.0 no
H332 . C33 . H333 . 109.4 no
C32 . C34 . C35 . 122.1(3) yes
C32 . C34 . H341 . 119.1 no
C35 . C34 . H341 . 118.8 no
C34 . C35 . C36 . 120.7(3) yes
C34 . C35 . C37 . 117.8(3) yes
C36 . C35 . C37 . 121.4(3) yes
C35 . C36 . H361 . 108.8 no
C35 . C36 . H362 . 108.4 no
H361 . C36 . H362 . 110.2 no
C35 . C36 . H363 . 111.2 no
H361 . C36 . H363 . 109.2 no
H362 . C36 . H363 . 109.1 no
C35 . C37 . C38 . 122.4(3) yes
C35 . C37 . H371 . 119.3 no
C38 . C37 . H371 . 118.3 no
C37 . C38 . C31 . 119.3(3) yes
C37 . C38 . C39 . 116.3(3) yes
C31 . C38 . C39 . 124.4(3) yes
C38 . C39 . H391 . 109.9 no
C38 . C39 . H392 . 108.3 no
H391 . C39 . H392 . 109.6 no
C38 . C39 . H393 . 111.5 no
H391 . C39 . H393 . 109.1 no
H392 . C39 . H393 . 108.5 no
P3 . C40 . C41 . 118.4(3) yes
P3 . C40 . C42 . 108.8(3) yes
C41 . C40 . C42 . 110.5(3) yes
P3 . C40 . H401 . 106.3 no
C41 . C40 . H401 . 106.5 no
C42 . C40 . H401 . 105.4 no
C40 . C41 . H411 . 110.5 no
C40 . C41 . H412 . 107.1 no
H411 . C41 . H412 . 109.4 no
C40 . C41 . H413 . 111.9 no
H411 . C41 . H413 . 108.8 no
H412 . C41 . H413 . 109.1 no
C40 . C42 . H421 . 110.5 no
C40 . C42 . H422 . 111.0 no
H421 . C42 . H422 . 110.5 no
C40 . C42 . H423 . 109.4 no
H421 . C42 . H423 . 106.9 no
H422 . C42 . H423 . 108.4 no
P3 . C43 . C44 . 118.5(3) yes
P3 . C43 . C45 . 111.3(3) yes
C44 . C43 . C45 . 110.2(3) yes
P3 . C43 . H431 . 104.5 no
C44 . C43 . H431 . 106.4 no
C45 . C43 . H431 . 104.9 no
C43 . C44 . H441 . 111.1 no
C43 . C44 . H442 . 109.7 no
H441 . C44 . H442 . 106.6 no
C43 . C44 . H443 . 112.2 no
H441 . C44 . H443 . 109.2 no
H442 . C44 . H443 . 107.9 no
C43 . C45 . H451 . 110.8 no
C43 . C45 . H452 . 111.0 no
H451 . C45 . H452 . 107.3 no
C43 . C45 . H453 . 110.6 no
H451 . C45 . H453 . 106.0 no
H452 . C45 . H453 . 111.0 no
N5 . C46 . C47 . 122.3(3) yes
N5 . C46 . C53 . 118.0(3) yes
C47 . C46 . C53 . 119.7(3) yes
C46 . C47 . C48 . 122.6(3) yes
C46 . C47 . C52 . 119.8(3) yes
C48 . C47 . C52 . 117.6(3) yes
C47 . C48 . C49 . 121.3(3) yes
C47 . C48 . H481 . 120.4 no
C49 . C48 . H481 . 118.3 no
C48 . C49 . C50 . 120.0(4) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 119.9 no
C49 . C50 . C51 . 119.9(3) yes
C49 . C50 . H501 . 120.1 no
C51 . C50 . H501 . 119.9 no
C50 . C51 . C52 . 120.0(3) yes
C50 . C51 . H511 . 121.7 no
C52 . C51 . H511 . 118.3 no
C47 . C52 . C51 . 121.1(3) yes
C47 . C52 . H521 . 119.4 no
C51 . C52 . H521 . 119.4 no
C46 . C53 . C54 . 119.6(3) yes
C46 . C53 . C58 . 121.9(3) yes
C54 . C53 . C58 . 118.4(3) yes
C53 . C54 . C55 . 120.2(4) yes
C53 . C54 . H541 . 119.1 no
C55 . C54 . H541 . 120.6 no
C54 . C55 . C56 . 121.0(4) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 119.5 no
C55 . C56 . C57 . 119.4(3) yes
C55 . C56 . H561 . 119.8 no
C57 . C56 . H561 . 120.8 no
C56 . C57 . C58 . 121.2(4) yes
C56 . C57 . H571 . 119.9 no
C58 . C57 . H571 . 118.9 no
C53 . C58 . C57 . 119.7(3) yes
C53 . C58 . H581 . 121.1 no
C57 . C58 . H581 . 119.1 no
N6 . C59 . Co1 . 177.3(3) yes
N6 . C60 . C61 . 107.0(3) yes
N6 . C60 . C62 . 108.1(3) yes
C61 . C60 . C62 . 111.1(3) yes
N6 . C60 . C63 . 107.9(3) yes
C61 . C60 . C63 . 111.4(4) yes
C62 . C60 . C63 . 111.0(4) yes
C60 . C61 . H611 . 110.9 no
C60 . C61 . H612 . 109.9 no
H611 . C61 . H612 . 109.1 no
C60 . C61 . H613 . 109.3 no
H611 . C61 . H613 . 110.1 no
H612 . C61 . H613 . 107.5 no
C60 . C62 . H621 . 111.6 no
C60 . C62 . H622 . 111.5 no
H621 . C62 . H622 . 107.7 no
C60 . C62 . H623 . 109.4 no
H621 . C62 . H623 . 107.7 no
H622 . C62 . H623 . 108.9 no
C60 . C63 . H631 . 110.8 no
C60 . C63 . H632 . 109.4 no
H631 . C63 . H632 . 108.4 no
C60 . C63 . H633 . 110.0 no
H631 . C63 . H633 . 108.9 no
H632 . C63 . H633 . 109.5 no
C65 . C64 . H641 . 108.6 no
C65 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 111.1 no
C65 . C64 . H643 . 107.2 no
H641 . C64 . H643 . 110.6 no
H642 . C64 . H643 . 109.8 no
C64 . C65 . O1 . 108.4(4) yes
C64 . C65 . H651 . 111.4 no
O1 . C65 . H651 . 111.6 no
C64 . C65 . H652 . 110.0 no
O1 . C65 . H652 . 107.0 no
H651 . C65 . H652 . 108.4 no
O1 . C66 . C67 . 109.6(5) yes
O1 . C66 . H661 . 108.3 no
C67 . C66 . H661 . 109.0 no
O1 . C66 . H662 . 109.5 no
C67 . C66 . H662 . 110.8 no
H661 . C66 . H662 . 109.5 no
C66 . C67 . H671 . 107.8 no
C66 . C67 . H672 . 110.2 no
H671 . C67 . H672 . 110.1 no
C66 . C67 . H673 . 109.2 no
H671 . C67 . H673 . 108.8 no
H672 . C67 . H673 . 110.7 no


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'diethyl ether'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_refine_special_details          ', Twin'
